# cl_id

name: Stilbene-4,4'-dicarboxylic acid
cas: 100-31-2
formula: C16H12O4
inchikey: SBBQDUFLZGOASY-OWOJBTEDSA-N
norman_susdat_id: NS00041318
pubchem_cid: 5374688
smiles: O=C(O)C1=CC=C(C=CC2=CC=C(C=C2)C(=O)O)C=C1
inchi:
InChI=1/C16H12O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h1-10H,(H,17,18)(H,19,20)


name: Pentamidine
cas: 100-33-4
chebiid: CHEBI:45081
chemspiderid: 4573
dtxsid: DTXSID7023431
formula: C19H24N4O2
inchikey: XDRYMKDFEDOLFX-UHFFFAOYSA-N
norman_susdat_id: NS00008235
pubchem_cid: 4735
smiles: NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(N)=N)cc1
inchi:
InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)


name: Phenylmercury chloride
cas: 100-56-1
formula: C6H5ClHg
inchikey: AWGTVRDHKJQFAX-UHFFFAOYSA-M
norman_susdat_id: NS00079072
smiles: [Cl-].[Hg+]c1ccccc1
inchi:
InChI=1/C6H5.ClH.Hg/c1-2-4-6-5-3-1;;/h1-5H;1H;/q;;+1/p-1/rC6H5Hg.ClH/c7-6-4-2-1-3-5-6;/h1-5H;1H/q+1;/p-1


name: Phenylmercury hydroxide
cas: 100-57-2
formula: C6H6HgO
inchikey: NWDUDBMLUKJHGK-UHFFFAOYSA-M
norman_susdat_id: NS00079078
smiles: [OH-].[Hg+]c1ccccc1
inchi:
InChI=1/C6H5.Hg.H2O/c1-2-4-6-5-3-1;;/h1-5H;;1H2/q;+1;/p-1/rC6H5Hg.H2O/c7-6-4-2-1-3-5-6;/h1-5H;1H2/q+1;/p-1


name: Tri(2-methyl-2,4-pentanediol)biborate
cas: 100-89-0
chemspiderid: 85478
dtxsid: DTXSID30861707
formula: C18H36B2O6
inchikey: QXMQBCRKITYLGR-UHFFFAOYSA-N
norman_susdat_id: NS00009175
pubchem_cid: 94738
smiles: CC(CC(C)(C)OB1OC(C)CC(C)(C)O1)OB1OC(C)CC(C)(C)O1
inchi:
InChI=1S/C18H36B2O6/c1-13-10-16(4,5)24-19(21-13)22-14(2)11-17(6,7)25-20-23-15(3)12-18(8,9)26-20/h13-15H,10-12H2,1-9H3


name: N(4)-Acetylsulfamethazine
cas: 100-90-3
chebiid: CHEBI:83457
chemspiderid: 60219
dtxsid: DTXSID50142848
formula: C14H16N4O3S1
inchikey: LJKAKWDUZRJNPJ-UHFFFAOYSA-N
norman_susdat_id: NS00000233
pubchem_cid: 66855
smiles: O=S(=O)(c1ccc(cc1)NC(=O)C)Nc1nc(cc(n1)C)C
inchi:
InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)


name: Eucatropine
cas: 100-91-4
chebiid: CHEBI:94371
chemspiderid: 4642436
dtxsid: DTXSID1048465
formula: C17H25N1O3
inchikey: QSAVEGSLJISCDF-UHFFFAOYNA-N
norman_susdat_id: NS00023007
pubchem_cid: NA
smiles: CC1CC(CC(C)(C)N1C)OC(=O)C(O)c1ccccc1
inchi:
InChI=1S/C17H25NO3/c1-12-10-14(11-17(2,3)18(12)4)21-16(20)15(19)13-8-6-5-7-9-13/h5-9,12,14-15,19H,10-11H2,1-4H3/t12-,14-,15-/m1/s1


name: Benzenesulfonamide, 4-methyl-N-[4-(phenylamino)phenyl]-
cas: 100-93-6
chemspiderid: 60220
dtxsid: DTXSID7059222
formula: C19H18N2O2S1
inchikey: KEZPMZSDLBJCHH-UHFFFAOYSA-N
norman_susdat_id: NS00023008
pubchem_cid: 66856
smiles: Cc1ccc(cc1)S(=O)(=O)Nc1ccc(Nc2ccccc2)cc1
inchi:
InChI=1S/C19H18N2O2S/c1-15-7-13-19(14-8-15)24(22,23)21-18-11-9-17(10-12-18)20-16-5-3-2-4-6-16/h2-14,20-21H,1H3


name: Dibenzyldimethylammonium chloride
cas: 100-94-7
dtxsid: DTXSID00883274
formula: C16H20N
inchikey: LCXAARCEIWRIMU-UHFFFAOYSA-M
norman_susdat_id: NS00041167
pubchem_cid: 101570
smiles: [Cl-].C=1C=CC(=CC1)C[N+](C)(C)CC=2C=CC=CC2
inchi:
InChI=1/C16H20N.ClH/c1-17(2,13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16;/h3-12H,13-14H2,1-2H3;1H/q+1;/p-1


name: Benzyl[2-(dodecylamino)-2-oxoethyl]dimethylammonium chloride
cas: 100-95-8
dtxsid: DTXSID20878647
formula: C23H41N2O
inchikey: COLOBWZNRYGBRU-UHFFFAOYSA-N
norman_susdat_id: NS00041316
pubchem_cid: 7535
smiles: [Cl-].O=C(NCCCCCCCCCCCC)C[N+](C)(C)CC=1C=CC=CC1
inchi:
InChI=1/C23H40N2O.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-24-23(26)21-25(2,3)20-22-17-14-13-15-18-22;/h13-15,17-18H,4-12,16,19-21H2,1-3H3;1H


name: Triisobutylaluminium
cas: 100-99-2
formula: C12H27Al
inchikey: MCULRUJILOGHCJ-UHFFFAOYSA-N
norman_susdat_id: NS00079089
smiles: CC(C)C[Al](CC(C)C)CC(C)C
inchi:
InChI=1/3C4H9.Al/c3*1-4(2)3;/h3*4H,1H2,2-3H3;/rC12H27Al/c1-10(2)7-13(8-11(3)4)9-12(5)6/h10-12H,7-9H2,1-6H3


name: Zinc O,O'-diisopropyl bis[dithiocarbonate]
cas: 1000-90-4
formula: C4H8OS2.1/2Zn
inchikey: SZNCKQHFYDCMLZ-UHFFFAOYSA-L
norman_susdat_id: NS00079975
smiles: CC(C)OC(=S)S[Zn]SC(=S)OC(C)C
inchi:
InChI=1/2C4H8OS2.Zn/c2*1-3(2)5-4(6)7;/h2*3H,1-2H3,(H,6,7);/q;;+2/p-2/rC8H14O2S4Zn/c1-5(2)9-7(11)13-15-14-8(12)10-6(3)4/h5-6H,1-4H3


name: Phenol, 4-[[2,5-dimethoxy-4-(phenylazo)phenyl]azo]- 10000-42-7 | DTXSID4064890
cas: 10000-42-7
dtxsid: DTXSID4064890
formula: C20H18N4O3
inchikey: OFKPVDIIXRRPRT-UHFFFAOYSA-N
norman_susdat_id: NS00044611
pubchem_cid: 82283
smiles: OC1=CC=C(N=NC2=CC(OC)=C(N=NC=3C=CC=CC3)C=C2OC)C=C1
inchi:
InChI=1/C20H18N4O3/c1-26-19-13-18(24-22-15-8-10-16(25)11-9-15)20(27-2)12-17(19)23-21-14-6-4-3-5-7-14/h3-13,25H,1-2H3


name: N-butyl-4-[(2,5-dimethoxyphenyl)azo]-3-hydroxynaphthalene-2-carboxamide
cas: 10000-56-3
formula: C23H25N3O4
inchikey: BYXVUFFSLNCCLH-UHFFFAOYSA-N
norman_susdat_id: NS00044612
pubchem_cid: 82284
smiles: O=C(NCCCC)C1=CC=2C=CC=CC2C(N=NC3=CC(OC)=CC=C3OC)=C1O
inchi:
InChI=1/C23H25N3O4/c1-4-5-12-24-23(28)18-13-15-8-6-7-9-17(15)21(22(18)27)26-25-19-14-16(29-2)10-11-20(19)30-3/h6-11,13-14,27H,4-5,12H2,1-3H3,(H,24,28)


name: 2-{[5-(3-chlorophenyl)-3-hydroxypyridin-2-yl]formamido}acetic acid
cas: 1000025-07-9
formula: C14H11ClN2O4
inchikey: JGRXMPYUTJLTKT-UHFFFAOYSA-N
norman_susdat_id: NS00073389
pubchem_cid: 23634441
smiles: O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O
inchi:
InChI=1S/C14H11ClN2O4/c15-10-3-1-2-8(4-10)9-5-11(18)13(16-6-9)14(21)17-7-12(19)20/h1-6,18H,7H2,(H,17,21)(H,19,20)


name: Choline (1a,3a,4a,5ß)-1,3-bis[3,4-dihydroxycinnamoyloxy]-4,5-dihydroxycyclohexanecarboxylate
cas: 100018-95-9
formula: C25H23O12.C5H14NO
inchikey: VZXZTUWADHFXJX-BDGHEXDKSA-M
norman_susdat_id: NS00093138
inchi:
InChI=1/C25H24O12.C5H14NO/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14;1-6(2,3)4-5-7/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35);7H,4-5H2,1-3H3/q;+1/p-1

smiles:
C[N+](C)(C)CCO.O[C@H]1C[C@@](C[C@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)(OC(=O)\C=C\c3ccc(O)c(O)c3)C(=O)[O-]


name: (2-aminoethyl)ammonium palmitate
cas: 100021-79-2
formula: C16H32O2.C2H8N2
inchikey: ITWATCMIPRAPEE-UHFFFAOYSA-N
norman_susdat_id: NS00092897
smiles: CCCCCCCCCCCCCCCC(=O)[O-].NCC[NH3+]
inchi:
InChI=1/C16H32O2.C2H8N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;3-1-2-4/h2-15H2,1H3,(H,17,18);1-4H2


name: (2-aminoethyl)oleoylammonium dihydrogen phosphate
cas: 100021-80-5
formula: C20H40N2O.xH3O4P
inchikey: UMIWJUPRWKLHSD-KVVVOXFISA-L
norman_susdat_id: NS00092898
smiles: CCCCCCCC\C=C/CCCCCCCC(=O)[NH2+]CCN.[O-]P(=O)([O-])[O-]
inchi:
InChI=1/C20H40N2O.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)22-19-18-21;1-5(2,3)4/h9-10H,2-8,11-19,21H2,1H3,(H,22,23);(H3,1,2,3,4)/p-2


name: N-(2-aminoethyl)stearamide phosphate
cas: 100021-81-6
formula: C20H42N2O.xH3O4P
inchikey: PPBFBAUMQRQBIT-UHFFFAOYSA-N
norman_susdat_id: NS00092899
smiles: CCCCCCCCCCCCCCCCCC(=O)NCCN.OP(=O)(O)O
inchi:
InChI=1/C20H42N2O.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)22-19-18-21;1-5(2,3)4/h2-19,21H2,1H3,(H,22,23);(H3,1,2,3,4)


name: N-(2-aminoethyl)palmitamide phosphate
cas: 100021-82-7
dtxsid: DTXSID40142872
formula: C18H38N2O
inchikey: XORGSWPUTFUITJ-UHFFFAOYSA-N
norman_susdat_id: NS00066254
pubchem_cid: 3025082
smiles: O=C(NCCN)CCCCCCCCCCCCCCC.O=P(O)(O)O
inchi:
InChI=1/C18H38N2O.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)20-17-16-19;1-5(2,3)4/h2-17,19H2,1H3,(H,20,21);(H3,1,2,3,4)


name: Oleic acid, compound with ethane-1,2-diamine phosphate
cas: 100021-83-8
formula: C18H34O2.xC2H8N2.xH3O4P
inchikey: IHEYUHUEZYUDCF-XXAVUKJNSA-N
norman_susdat_id: NS00093139
smiles: CCCCCCCC\C=C/CCCCCCCC(=O)O.NCCN.OP(=O)(O)O
inchi:
InChI=1/C18H34O2.C2H8N2.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1-2-4;1-5(2,3)4/h9-10H,2-8,11-17H2,1H3,(H,19,20);1-4H2;(H3,1,2,3,4)


name: Stearic acid, compound with ethane-1,2-diamine phosphate
cas: 100021-84-9
formula: C18H36O2.xC2H8N2.xH3O4P
inchikey: YVVCEMHZXXJLOI-UHFFFAOYSA-N
norman_susdat_id: NS00092900
smiles: CCCCCCCCCCCCCCCCCC(=O)O.NCCN.OP(=O)(O)O
inchi:
InChI=1/C18H36O2.C2H8N2.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1-2-4;1-5(2,3)4/h2-17H2,1H3,(H,19,20);1-4H2;(H3,1,2,3,4)


name: Palmitic acid, compound with ethylenediamine phosphate
cas: 100021-85-0
formula: C16H32O2.xC2H8N2.xH3O4P
inchikey: LAKCHEQHJPZYBK-UHFFFAOYSA-N
norman_susdat_id: NS00093140
smiles: CCCCCCCCCCCCCCCC(=O)O.NCCN.OP(=O)(O)O
inchi:
InChI=1/C16H32O2.C2H8N2.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;3-1-2-4;1-5(2,3)4/h2-15H2,1H3,(H,17,18);1-4H2;(H3,1,2,3,4)


cas: 1000277-08-6
formula: C36H37N7O4
inchikey: OEKXCVYZBVOWBR-BQYQJAHWSA-N
norman_susdat_id: NS00071853
pubchem_cid: 23730143
smiles: Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1
name:
1-methyl-n-(1-methyl-5-{[2-(morpholin-4-yl)ethyl]carbamoyl}-1h-pyrrol-3-yl)-4-{4-[2-(quinolin-3-yl)ethenyl]benzamido}-1h-pyrrole-2-carboxamide

inchi:
InChI=1S/C36H37N7O4/c1-41-24-30(20-32(41)35(45)37-13-14-43-15-17-47-18-16-43)40-36(46)33-21-29(23-42(33)2)39-34(44)27-11-9-25(10-12-27)7-8-26-19-28-5-3-4-6-31(28)38-22-26/h3-12,19-24H,13-18H2,1-2H3,(H,37,45)(H,39,44)(H,40,46)/b8-7+


name: Acetic acid, 2,2',2'',2'''-[1,2-ethanediylidenetetrakis(thio)]tetrakis-
cas: 10003-69-7
chemspiderid: 74257
dtxsid: DTXSID9064891
formula: C10H14O8S4
inchikey: AWLPPBSWOMXWGA-UHFFFAOYSA-N
norman_susdat_id: NS00022932
pubchem_cid: 82285
smiles: OC(=O)CSC(SCC(=O)O)C(SCC(=O)O)SCC(=O)O
inchi:
InChI=1S/C10H14O8S4/c11-5(12)1-19-9(20-2-6(13)14)10(21-3-7(15)16)22-4-8(17)18/h9-10H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)


name: 4-(5-(2-Chlorophenyl)-4-(4-(dimethylamino)phenyl)-oxazol-2-yl)-N,N-dipropyl-aniline
cas: 10004-39-4
chemspiderid: 74258
dtxsid: DTXSID10142889
formula: C29H32Cl1N3O1
inchikey: CXUCBMXRZGCJIZ-UHFFFAOYSA-N
norman_susdat_id: NS00022934
pubchem_cid: 82286
smiles: CCCN(CCC)c1ccc(cc1)c1nc(c(o1)c1c(Cl)cccc1)c1ccc(cc1)N(C)C
inchi:
InChI=1S/C29H32ClN3O/c1-5-19-33(20-6-2)24-17-13-22(14-18-24)29-31-27(21-11-15-23(16-12-21)32(3)4)28(34-29)25-9-7-8-10-26(25)30/h7-18H,5-6,19-20H2,1-4H3


name: Amantocillin
cas: 10004-67-8
chemspiderid: 16736569
dtxsid: DTXSID60881372
formula: C20H29N3O4S1
inchikey: UMVWJFCAGSNHBV-ROBXJVBQSA-N
norman_susdat_id: NS00011641
pubchem_cid: 20055306
smiles: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC34CC5CC(C3)CC(C5)(C4)N)C(=O)O)C
inchi:
InChI=1S/C20H29N3O4S/c1-18(2)14(17(26)27)23-15(25)13(16(23)28-18)22-12(24)8-19-4-10-3-11(5-19)7-20(21,6-10)9-19/h10-11,13-14,16H,3-9,21H2,1-2H3,(H,22,24)(H,26,27)/t10?,11?,13-,14+,16-,19?,20?/m1/s1


name: Fasiglifam
cas: 1000413-72-8
formula: C29H32O7S
inchikey: BZCALJIHZVNMGJ-HSZRJFAPSA-N
norman_susdat_id: NS00072908
pubchem_cid: 24857286
smiles: Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
inchi:
InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1


cas: 100063-54-5
formula: C19H16N2.Cl3Zn.H
inchikey: VOHLNOIMWHYIPG-UHFFFAOYSA-K
norman_susdat_id: NS00093343
smiles: Nc1ccc(cc1)C(=C2C=CC(=N)C=C2)c3ccccc3.Cl[Zn-](Cl)Cl
name:
Hydrogen trichlorozincate, compound with 4-[(4-iminocyclohexa-2,5-dien-1-ylidene)benzyl]aniline (1:1)

inchi:
InChI=1/C19H16N2.3ClH.Zn/c20-17-10-6-15(7-11-17)19(14-4-2-1-3-5-14)16-8-12-18(21)13-9-16;;;;/h1-13,20H,21H2;3*1H;/q;;;;+2/p-3/rC19H16N2.Cl3Zn/c20-17-10-6-15(7-11-17)19(14-4-2-1-3-5-14)16-8-12-18(21)13-9-16;1-4(2)3/h1-13,20H,21H2;/q;-1


name: 2-(((2-((Hydroxymethyl)(2-((1-oxoisononyl)amino)ethyl)amino)ethyl)amino)carbonyl)benzoic acid
cas: 100063-56-7
chemspiderid: 101743
dtxsid: DTXSID00142898
formula: C22H35N3O5
inchikey: KXWBMYVIQBCGJO-UHFFFAOYSA-N
norman_susdat_id: NS00022935
pubchem_cid: 113542
smiles: CC(C)CCCCCC(=O)NCCN(CO)CCNC(=O)C1=CC=CC=C1C(O)=O
inchi:
InChI=1S/C22H35N3O5/c1-17(2)8-4-3-5-11-20(27)23-12-14-25(16-26)15-13-24-21(28)18-9-6-7-10-19(18)22(29)30/h6-7,9-10,17,26H,3-5,8,11-16H2,1-2H3,(H,23,27)(H,24,28)(H,29,30)


name: Calcium 2-[(2-hydroxy-1-naphthyl)azo]-5-methylbenzenesulphonate
cas: 100063-59-0
formula: C17H14N2O4S.xCa
inchikey: BRZKDJGNKDVJLB-UHFFFAOYSA-L
norman_susdat_id: NS00093344
smiles: [Ca+2].[O-]S(=O)(=O)c3cc(C)ccc3N=Nc1c2ccccc2ccc1O.[O-]S(=O)(=O)c3cc(C)ccc3N=Nc1c2ccccc2ccc1O
inchi:
InChI=1/2C17H14N2O4S.Ca/c2*1-11-6-8-14(16(10-11)24(21,22)23)18-19-17-13-5-3-2-4-12(13)7-9-15(17)20;/h2*2-10,20H,1H3,(H,21,22,23);/q;;+2/p-2


name: 2-(((2-((Hydroxymethyl)(2-((1-oxoallyl)amino)ethyl)amino)ethyl)amino)carbonyl)benzoic acid
cas: 100063-60-3
chemspiderid: 101744
dtxsid: DTXSID60142899
formula: C16H21N3O5
inchikey: XOXLECXVXJHGCC-UHFFFAOYSA-N
norman_susdat_id: NS00022936
pubchem_cid: 113543
smiles: OCN(CCNC(=O)C=C)CCNC(=O)c1c(cccc1)C(=O)O
inchi:
InChI=1S/C16H21N3O5/c1-2-14(21)17-7-9-19(11-20)10-8-18-15(22)12-5-3-4-6-13(12)16(23)24/h2-6,20H,1,7-11H2,(H,17,21)(H,18,22)(H,23,24)


cas: 100063-61-4
chemspiderid: 101745
dtxsid: DTXSID10142900
formula: C23H28N4O7
inchikey: RAZAKZXSZQNECO-UHFFFAOYSA-N
norman_susdat_id: NS00022937
pubchem_cid: 113544
smiles: OCCNC(=O)c1c(cccc1)C(=O)NCCN(CO)CCNC(=O)c1c(cccc1)C(=O)O
name:
2-(((2-((2-((2-(((2-Hydroxyethyl)amino)carbonyl)benzoyl)amino)ethyl)(hydroxymethyl)amino)ethyl)amino)carbonyl)benzoic acid

inchi:
InChI=1S/C23H28N4O7/c28-14-11-26-21(31)17-6-2-1-5-16(17)20(30)24-9-12-27(15-29)13-10-25-22(32)18-7-3-4-8-19(18)23(33)34/h1-8,28-29H,9-15H2,(H,24,30)(H,25,32)(H,26,31)(H,33,34)


name: Tegobuvir
cas: 1000787-75-6
dtxsid: DTXSID80142917
formula: C25H14F7N5
inchikey: XBEQSQDCBSKCHJ-UHFFFAOYSA-N
norman_susdat_id: NS00073275
pubchem_cid: 23649154
smiles: Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1
inchi:
InChI=1S/C25H14F7N5/c26-19-4-2-1-3-17(19)23-33-21-9-10-37(13-22(21)34-23)12-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)11-18(16)25(30,31)32/h1-11,13H,12H2


name: Crolibulin
cas: 1000852-17-4
dtxsid: DTXSID10142925
formula: C18H17BrN4O3
inchikey: JXONINOYTKKXQQ-CQSZACIVSA-N
norman_susdat_id: NS00072216
pubchem_cid: 23649181
smiles: COc1cc([C@H]2C(C#N)=C(N)Oc3c2ccc(N)c3N)cc(Br)c1OC
inchi:
InChI=1S/C18H17BrN4O3/c1-24-13-6-8(5-11(19)17(13)25-2)14-9-3-4-12(21)15(22)16(9)26-18(23)10(14)7-20/h3-6,14H,21-23H2,1-2H3/t14-/m1/s1


name: Sodium hydrogen piperazine-1,4-diethanesulphonate
cas: 10010-67-0
formula: C8H18N2O6S2.Na
inchikey: OGGAIRCLBMGXCZ-UHFFFAOYSA-L
norman_susdat_id: NS00081053
smiles: [Na+].[O-]S(=O)(=O)CCN1CCN(CCS(=O)(=O)[O-])CC1
inchi:
InChI=1/C8H18N2O6S2.Na/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16;/h1-8H2,(H,11,12,13)(H,14,15,16);/q;+1/p-2


name: 2,4-dihydro-4-[(2-hydroxyphenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-one
cas: 10010-74-9
dtxsid: DTXSID80884441
formula: C16H14N4O2
inchikey: LKMOBUZCNODMQM-UHFFFAOYSA-N
norman_susdat_id: NS00045168
pubchem_cid: 111991
smiles: O=C1N(N=C(C)C1N=NC=2C=CC=CC2O)C=3C=CC=CC3
inchi:
InChI=1/C16H14N4O2/c1-11-15(18-17-13-9-5-6-10-14(13)21)16(22)20(19-11)12-7-3-2-4-8-12/h2-10,15,21H,1H3


name: GS 9256
cas: 1001094-46-7
dtxsid: DTXSID70142946
formula: C46H56ClF2N6O8PS
inchikey: RFGUWOCFYCYEDM-ZOMNBDOOSA-N
norman_susdat_id: NS00073469
pubchem_cid: 24823649
inchi:
InChI=1S/C46H56ClF2N6O8PS/c1-26(2)50-44-52-36(25-65-44)35-21-39(30-18-19-38(61-3)40(47)41(30)51-35)62-29-20-37-42(56)54-46(64(59,60)24-31-32(48)15-11-16-33(31)49)22-27(46)12-7-5-4-6-8-17-34(43(57)55(37)23-29)53-45(58)63-28-13-9-10-14-28/h11,15-16,18-19,21,25-29,34,37H,4-10,12-14,17,20,22-24H2,1-3H3,(H,50,52)(H,53,58)(H,54,56)(H,59,60)/t27-,29-,34+,37+,46+/m1/s1

smiles:
COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5([P@](=O)(O)Cc6c(F)cccc6F)C[C@H]5CCCCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1Cl


name: Ipatasertib
cas: 1001264-89-6
chebiid: CHEBI:95089
formula: C24H32ClN5O2
inchikey: GRZXWCHAXNAUHY-NSISKUIASA-N
norman_susdat_id: NS00072927
pubchem_cid: 24788740
smiles: CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1
inchi:
InChI=1S/C24H32ClN5O2/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3/t16-,19-,20-/m1/s1


name: 3-Hexyl-1-methyl-1H-Imidazolium perfluorobutanesulfonate
cas: 1001557-05-6
dtxsid: DTXSID60897458
formula: C14H21F9N2O3S
inchikey: AZYIFSQRWWSKIX-UHFFFAOYSA-N
norman_susdat_id: NS00111173
smiles: CCCCCCN1C[NH+](C)C=C1.[O-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1/C10H20N2.C4HF9O3S/c1-3-4-5-6-7-12-9-8-11(2)10-12;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h8-9H,3-7,10H2,1-2H3;(H,14,15,16)


name: alpha-Cyclodextrin
cas: 10016-20-3
chebiid: CHEBI:40585
chemspiderid: 392705
dtxsid: DTXSID7030698
formula: C36H60O30
inchikey: HFHDHCJBZVLPGP-RWMJIURBSA-N
norman_susdat_id: NS00007829
pubchem_cid: 444913
inchi:
InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1

smiles:
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O


name: Sovaprevir
cas: 1001667-23-7
dtxsid: DTXSID00142994
formula: C43H53N5O8S
inchikey: MHFMTUBUVQZIRE-WINRQGAFSA-N
norman_susdat_id: NS00073017
pubchem_cid: 53362096
inchi:
InChI=1S/C43H53N5O8S/c1-6-28-25-43(28,41(52)46-57(53,54)31-16-17-31)45-39(50)36-22-30(26-48(36)40(51)33(42(2,3)4)23-38(49)47-19-11-8-12-20-47)56-37-24-34(27-13-9-7-10-14-27)44-35-21-29(55-5)15-18-32(35)37/h6-7,9-10,13-15,18,21,24,28,30-31,33,36H,1,8,11-12,16-17,19-20,22-23,25-26H2,2-5H3,(H,45,50)(H,46,52)/t28-,30-,33-,36+,43-/m1/s1

smiles:
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)C(C)(C)C)/C(O)=N/S(=O)(=O)C1CC1


name: 9,10-dihydro-9,10-dioxoanthracene-2,7-disulphonic acid, sodium salt
cas: 10017-59-1
formula: C14H8O8S2.xNa
inchikey: NRPIKZANENIUOM-UHFFFAOYSA-M
norman_susdat_id: NS00081028
smiles: OS(=O)(=O)c1ccc2C(=O)c3ccc(cc3C(=O)c2c1)S(=O)(=O)O[Na]
inchi:
InChI=1/C14H8O8S2.Na/c15-13-9-3-1-7(23(17,18)19)5-11(9)14(16)12-6-8(24(20,21)22)2-4-10(12)13;/h1-6H,(H,17,18,19)(H,20,21,22);/q;+1/p-1/rC14H7NaO8S2/c15-23-25(21,22)8-2-4-10-12(6-8)14(17)11-5-7(24(18,19)20)1-3-9(11)13(10)16/h1-6H,(H,18,19,20)


name: 7,8-dihydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolinium chloride
cas: 10018-19-6
dtxsid: DTXSID80905241
formula: C12H14NO3
inchikey: BWQAGVANIBSWBW-UHFFFAOYSA-M
norman_susdat_id: NS00045169
pubchem_cid: 160908
smiles: [Cl-].O(C1=C2OCOC2=CC3=C1C=[N+](C)CC3)C
inchi:
InChI=1/C12H14NO3.ClH/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13;/h5-6H,3-4,7H2,1-2H3;1H/q+1;/p-1


name: N-(3-Nitrophenyl)-3-(phosphonooxy)naphthalene-2-carboxamide
cas: 10019-03-1
chemspiderid: 74267
dtxsid: DTXSID40142998
formula: C17H13N2O7P1
inchikey: JELNBKZALJBEFQ-UHFFFAOYSA-N
norman_susdat_id: NS00022950
pubchem_cid: 82295
smiles: OP(=O)(O)Oc1c(cc2ccccc2c1)C(=O)Nc1cc(ccc1)[N+](=O)[O-]
inchi:
InChI=1S/C17H13N2O7P/c20-17(18-13-6-3-7-14(10-13)19(21)22)15-8-11-4-1-2-5-12(11)9-16(15)26-27(23,24)25/h1-10H,(H,18,20)(H2,23,24,25)


name: Sodium heptadecanoate
cas: 1002-82-0
formula: C17H34O2.Na
inchikey: USDUQGZNNCCVOL-UHFFFAOYSA-G
norman_susdat_id: NS00079962
inchi:
InChI=1/7C10H20O2.7Na/c7*1-2-3-4-5-6-7-8-9-10(11)12;;;;;;;/h7*2-9H2,1H3,(H,11,12);;;;;;;/q;;;;;;;7*+1/p-7

smiles:
[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CCCCCCCCCC(=O)[O-].CCCCCCCCCC(=O)[O-].CCCCCCCCCC(=O)[O-].CCCCCCCCCC(=O)[O-].CCCCCCCCCC(=O)[O-].CCCCCCCCCC(=O)[O-].CCCCCCCCCC(=O)[O-]


name: Cobalt distearate
cas: 1002-88-6
formula: C18H36O2.1/2Co
inchikey: AMFIJXSMYBKJQV-UHFFFAOYSA-L
norman_susdat_id: NS00079693
smiles: [Co+2].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-]
inchi:
InChI=1/2C18H36O2.Co/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2


name: Hexyl 3-[[3-[(3-ethyloxiranyl)methyl]oxiranyl]methyl]oxiran-2-octanoate
cas: 100208-31-9
dtxsid: DTXSID80905261
formula: C24H42O5
inchikey: ODDDMQMTMZOLCZ-UHFFFAOYSA-N
norman_susdat_id: NS00065794
pubchem_cid: 113545
smiles: O=C(OCCCCCC)CCCCCCCC1OC1CC2OC2CC3OC3CC
inchi:
InChI=1/C24H42O5/c1-3-5-6-12-15-26-24(25)14-11-9-7-8-10-13-19-21(28-19)17-23-22(29-23)16-20-18(4-2)27-20/h18-23H,3-17H2,1-2H3


name: Bis[2,2-dimethyl-1-(1-methylethyl)-3-(2-methyl-1-oxopropoxy)propyl] glutarate
cas: 100208-32-0
dtxsid: DTXSID40905262
formula: C29H52O8
inchikey: RNKJNASTTQKQFT-UHFFFAOYSA-N
norman_susdat_id: NS00066617
pubchem_cid: 113436
smiles: O=C(OC(C(C)C)C(C)(C)COC(=O)C(C)C)CCCC(=O)OC(C(C)C)C(C)(C)COC(=O)C(C)C
inchi:
InChI=1/C29H52O8/c1-18(2)24(28(9,10)16-34-26(32)20(5)6)36-22(30)14-13-15-23(31)37-25(19(3)4)29(11,12)17-35-27(33)21(7)8/h18-21,24-25H,13-17H2,1-12H3


name: Bis[1-isopropyl-2,2-dimethyl-3-(2-methyl-1-oxopropoxy)propyl] adipate
cas: 100208-33-1
dtxsid: DTXSID00905263
formula: C30H54O8
inchikey: OBTPBXTVFUGBNW-UHFFFAOYSA-N
norman_susdat_id: NS00066618
pubchem_cid: 113437
smiles: O=C(OC(C(C)C)C(C)(C)COC(=O)C(C)C)CCCCC(=O)OC(C(C)C)C(C)(C)COC(=O)C(C)C
inchi:
InChI=1/C30H54O8/c1-19(2)25(29(9,10)17-35-27(33)21(5)6)37-23(31)15-13-14-16-24(32)38-26(20(3)4)30(11,12)18-36-28(34)22(7)8/h19-22,25-26H,13-18H2,1-12H3


name: Disodium 5-[(2,3-dichlorocyclopropyl)amino]-4-hydroxy-3-(phenylazo)naphthalene-2,7-disulphonate
cas: 100208-44-4
formula: C19H15Cl2N3O7S2
inchikey: JMPSXOLMKPTMRU-UHFFFAOYSA-L
norman_susdat_id: NS00065699
pubchem_cid: NA
smiles: [Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC=3C=CC=CC3)C(O)=C2C(=C1)NC4C(Cl)C4Cl)S(=O)(=O)[O-]
inchi:
InChI=1/C19H15Cl2N3O7S2.2Na/c20-15-16(21)18(15)22-12-8-11(32(26,27)28)6-9-7-13(33(29,30)31)17(19(25)14(9)12)24-23-10-4-2-1-3-5-10;;/h1-8,15-16,18,22,25H,(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2


name: Uridylyl-(5'<U+2192>3')-inosine
cas: 10021-57-5
formula: C19H23N6O13P
inchikey: SOQCFECPTXELCM-UHFFFAOYSA-N
norman_susdat_id: NS00046498
pubchem_cid: NA
smiles: O=C1C=CN(C(=O)N1)C2OC(COP(=O)(O)OC3C(O)C(OC3CO)N4C=NC=5C(=O)NC=NC54)C(O)C2O
inchi:
InChI=1/C19H23N6O13P/c26-3-7-14(13(30)18(36-7)25-6-22-10-15(25)20-5-21-16(10)31)38-39(33,34)35-4-8-11(28)12(29)17(37-8)24-2-1-9(27)23-19(24)32/h1-2,5-8,11-14,17-18,26,28-30H,3-4H2,(H,33,34)(H,20,21,31)(H,23,27,32)


name: Monophosphothiamine parent
cas: 10023-48-0
chebiid: CHEBI:9533
chemspiderid: 1099
dtxsid: DTXSID6048389
formula: C12H18N4O4P1S1
inchikey: HZSAJDVWZRBGIF-UHFFFAOYSA-O
norman_susdat_id: NS00022956
pubchem_cid: 1131
smiles: Cc1c(CCOP(=O)(O)O)sc[n+]1Cc1c(N)nc(C)nc1
inchi:
InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1


name: AMG-208
cas: 1002304-34-8
chebiid: CHEBI:90626
dtxsid: DTXSID70143039
formula: C22H17N5O2
inchikey: HEAIZQNMNCHNFD-UHFFFAOYSA-N
norman_susdat_id: NS00072073
pubchem_cid: 24864821
smiles: COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1
inchi:
InChI=1S/C22H17N5O2/c1-28-16-7-8-17-19(13-16)23-12-11-20(17)29-14-22-25-24-21-10-9-18(26-27(21)22)15-5-3-2-4-6-15/h2-13H,14H2,1H3


name: Bis[1-(isopropyl)-2,2-dimethyl-3-(2-methyl-1-oxopropoxy)propyl] succinate
cas: 100231-61-6
dtxsid: DTXSID30905276
formula: C28H50O8
inchikey: YSMQUFSPEWTPTR-UHFFFAOYSA-N
norman_susdat_id: NS00066227
pubchem_cid: 113554
smiles: O=C(OC(C(C)C)C(C)(C)COC(=O)C(C)C)CCC(=O)OC(C(C)C)C(C)(C)COC(=O)C(C)C
inchi:
InChI=1/C28H50O8/c1-17(2)23(27(9,10)15-33-25(31)19(5)6)35-21(29)13-14-22(30)36-24(18(3)4)28(11,12)16-34-26(32)20(7)8/h17-20,23-24H,13-16H2,1-12H3


name: Resorcinomycin B
cas: 100234-69-3
chemspiderid: 113126
dtxsid: DTXSID40143046
formula: C13H18N4O5
inchikey: SYZOREHQSLMKDW-NSHDSACASA-N
norman_susdat_id: NS00011791
pubchem_cid: 127503
smiles: CCc1c(cc(cc1O)[C@@H](C(=O)NCC(=O)O)N=C(N)N)O
inchi:
InChI=1S/C13H18N4O5/c1-2-7-8(18)3-6(4-9(7)19)11(17-13(14)15)12(22)16-5-10(20)21/h3-4,11,18-19H,2,5H2,1H3,(H,16,22)(H,20,21)(H4,14,15,17)/t11-/m0/s1


name: 2,4,6-Pyrimidinetriamine, 5-nitroso-
cas: 100234-70-6
chemspiderid: 65373
dtxsid: DTXSID0061400
formula: C14H20N4O5
inchikey: QMFJWJLPWNAZMH-LBPRGKRZSA-N
norman_susdat_id: NS00011782
pubchem_cid: 72447
smiles: CC(C)c1c(cc(cc1O)[C@@H](C(=O)NCC(=O)O)N=C(N)N)O
inchi:
InChI=1S/C14H20N4O5/c1-6(2)11-8(19)3-7(4-9(11)20)12(18-14(15)16)13(23)17-5-10(21)22/h3-4,6,12,19-20H,5H2,1-2H3,(H,17,23)(H,21,22)(H4,15,16,18)/t12-/m0/s1


name: 9-Octadecenoic acid (9Z)-, 2-methylpropyl ester
cas: 10024-47-2
chemspiderid: 4940999
dtxsid: DTXSID9064899
formula: C22H42O2
inchikey: GXJLQJFVFMCVHG-UHFFFAOYSA-N
norman_susdat_id: NS00020043
pubchem_cid: 82206
smiles: CCCCCCCC/C=CCCCCCCCC(=O)OCC(C)C
inchi:
InChI=1S/C22H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(23)24-20-21(2)3/h11-12,21H,4-10,13-20H2,1-3H3/b12-11-


name: (Z)-1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl cinnamate
cas: 10024-56-3
dtxsid: DTXSID90893600
formula: C19H24O2
inchikey: CKYQZYGVFMSSKH-SDNWHVSQSA-N
norman_susdat_id: NS00047843
pubchem_cid: 6435837
smiles: O=C(OC(C)(C)C1CC=C(C)CC1)C=CC=2C=CC=CC2
inchi:
InChI=1/C19H24O2/c1-15-9-12-17(13-10-15)19(2,3)21-18(20)14-11-16-7-5-4-6-8-16/h4-9,11,14,17H,10,12-13H2,1-3H3


name: Decanoic acid, 1,2-ethanediylbis(oxy-2,1-ethanediyl) ester
cas: 10024-58-5
chemspiderid: 7499
dtxsid: DTXSID1064900
formula: C26H50O6
inchikey: KCNIYOMOUYURBQ-UHFFFAOYSA-N
norman_susdat_id: NS00021420
pubchem_cid: 7787
smiles: CCCCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCCCC
inchi:
InChI=1S/C26H50O6/c1-3-5-7-9-11-13-15-17-25(27)31-23-21-29-19-20-30-22-24-32-26(28)18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3


name: Linalyl octanoate
cas: 10024-64-3
chebiid: CHEBI:170097
dtxsid: DTXSID10864190
formula: C18H32O2
inchikey: OJKMRECJBIPPRG-UHFFFAOYSA-N
norman_susdat_id: NS00047239
pubchem_cid: 61435
smiles: O=C(OC(C=C)(C)CCC=C(C)C)CCCCCCC
inchi:
InChI=1/C18H32O2/c1-6-8-9-10-11-14-17(19)20-18(5,7-2)15-12-13-16(3)4/h7,13H,2,6,8-12,14-15H2,1,3-5H3


name: R 61837
cas: 100241-46-1
dtxsid: DTXSID30143050
formula: C16H20N4O
inchikey: DDOAUTHWSCUHQA-UHFFFAOYSA-N
norman_susdat_id: NS00068099
pubchem_cid: 127504
smiles: COc1ccc(N2CCN(c3cccc(C)c3)CC2)nn1
inchi:
InChI=1S/C16H20N4O/c1-13-4-3-5-14(12-13)19-8-10-20(11-9-19)15-6-7-16(21-2)18-17-15/h3-7,12H,8-11H2,1-2H3


name: 9-octadecenyl (Z)-N-methylaminoacetate
cas: 10025-06-6
formula: C21H41NO2
inchikey: CHBBKFAHPLPHBY-KHPPLWFESA-N
norman_susdat_id: NS00047844
pubchem_cid: 6436362
smiles: O=C(OCCCCCCCCC=CCCCCCCCC)CNC
inchi:
InChI=1/C21H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21(23)20-22-2/h10-11,22H,3-9,12-20H2,1-2H3


name: 2-(2(or 4)-Isononylphenoxy)ethyl dihydrogen phosphate
cas: 100258-39-7
chemspiderid: 101768
dtxsid: DTXSID20143069
formula: C17H29O5P1
inchikey: SVVDLSHAPBYPFP-UHFFFAOYSA-N
norman_susdat_id: NS00022958
pubchem_cid: 113567
smiles: CC(C)CCCCCCC1=CC=C(OCCOP(O)(O)=O)C=C1
inchi:
InChI=1S/C17H29O5P/c1-15(2)7-5-3-4-6-8-16-9-11-17(12-10-16)21-13-14-22-23(18,19)20/h9-12,15H,3-8,13-14H2,1-2H3,(H2,18,19,20)


name: 27-Methyl-2,5,8,11,14,17,20,23,26-nonaoxaoctacosane
cas: 100258-40-0
chemspiderid: 101769
dtxsid: DTXSID30143070
formula: C20H42O9
inchikey: CDKPNBHJUVRFOT-UHFFFAOYSA-N
norman_susdat_id: NS00022959
pubchem_cid: 113568
smiles: COCCOCCOCCOCCOCCOCCOCCOCCOC(C)C
inchi:
InChI=1S/C20H42O9/c1-20(2)29-19-18-28-17-16-27-15-14-26-13-12-25-11-10-24-9-8-23-7-6-22-5-4-21-3/h20H,4-19H2,1-3H3


name: 30-Methyl-2,5,8,11,14,17,20,23,26,29-decaoxahentriacontane
cas: 100258-41-1
chemspiderid: 101770
dtxsid: DTXSID90143071
formula: C22H46O10
inchikey: LNFDGGCKYXVWNP-UHFFFAOYSA-N
norman_susdat_id: NS00022960
pubchem_cid: 113569
smiles: COCCOCCOCCOCCOCCOCCOCCOCCOCCOC(C)C
inchi:
InChI=1S/C22H46O10/c1-22(2)32-21-20-31-19-18-30-17-16-29-15-14-28-13-12-27-11-10-26-9-8-25-7-6-24-5-4-23-3/h22H,4-21H2,1-3H3


name: 24-Methyl-2,5,8,11,14,17,20,23-octaoxapentacosane
cas: 100258-42-2
chemspiderid: 101771
dtxsid: DTXSID50143072
formula: C18H38O8
inchikey: PDJGCYUIJQJQCO-UHFFFAOYSA-N
norman_susdat_id: NS00022961
pubchem_cid: 113570
smiles: COCCOCCOCCOCCOCCOCCOCCOC(C)C
inchi:
InChI=1S/C18H38O8/c1-18(2)26-17-16-25-15-14-24-13-12-23-11-10-22-9-8-21-7-6-20-5-4-19-3/h18H,4-17H2,1-3H3


name: Strychnidin-10-one, arsenite (1:1)
cas: 100258-44-4
formula: C21H22N2O2.AsH3O3
inchikey: SUAGUFCUFUYUQK-ZEYGOCRCSA-N
norman_susdat_id: NS00093337
smiles: O[As](O)O.O=C1C[C@@H]2OCC=C3CN4CC[C@@]56[C@@H]4C[C@@H]3[C@@H]2[C@@H]5N1c7ccccc67
inchi:
InChI=1/C21H22N2O2.AsH3O3/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21;2-1(3)4/h1-5,13,16-17,19-20H,6-11H2;2-4H


name: 2-hexyldecyl 12-[(1-oxooctadecyl)oxy]octadecanoate
cas: 100258-45-5
dtxsid: DTXSID20905306
formula: C52H102O4
inchikey: YGERJSGCMKZWEK-UHFFFAOYSA-N
norman_susdat_id: NS00066598
pubchem_cid: 21119042
smiles: O=C(OCC(CCCCCC)CCCCCCCC)CCCCCCCCCCC(OC(=O)CCCCCCCCCCCCCCCCC)CCCCCC
inchi:
InChI=1/C52H102O4/c1-5-9-13-17-19-20-21-22-23-24-25-26-31-35-41-47-52(54)56-50(44-38-16-12-8-4)45-39-33-29-27-28-30-34-40-46-51(53)55-48-49(42-36-15-11-7-3)43-37-32-18-14-10-6-2/h49-50H,5-48H2,1-4H3


name: 2-octyldecyl 12-[(1-oxooctadecyl)oxy]octadecanoate
cas: 100258-46-6
dtxsid: DTXSID80905307
formula: C54H106O4
inchikey: OJZAYYRZOXLCEY-UHFFFAOYSA-N
norman_susdat_id: NS00065695
pubchem_cid: 21119043
smiles: O=C(OCC(CCCCCCCC)CCCCCCCC)CCCCCCCCCCC(OC(=O)CCCCCCCCCCCCCCCCC)CCCCCC
inchi:
InChI=1/C54H106O4/c1-5-9-13-17-20-21-22-23-24-25-26-27-32-37-43-49-54(56)58-52(46-40-16-12-8-4)47-41-35-30-28-29-31-36-42-48-53(55)57-50-51(44-38-33-18-14-10-6-2)45-39-34-19-15-11-7-3/h51-52H,5-50H2,1-4H3


name: (2-hydroxy-1,1-dimethylethyl)dimethylammonium toluene-p-sulphonate
cas: 10026-99-0
formula: C7H8O3S.C6H15NO
inchikey: JZFUBSFZOGZENZ-UHFFFAOYSA-N
norman_susdat_id: NS00082901
smiles: C[NH+](C)C(C)(C)CO.Cc1ccc(cc1)S(=O)(=O)[O-]
inchi:
InChI=1/C7H8O3S.C6H15NO/c1-6-2-4-7(5-3-6)11(8,9)10;1-6(2,5-8)7(3)4/h2-5H,1H3,(H,8,9,10);8H,5H2,1-4H3


name: Sodium 1,4-dioctadecyl sulphonatosuccinate
cas: 10027-28-8
formula: C40H78O7S
inchikey: MNUUUYJEIIJTKT-UHFFFAOYSA-M
norman_susdat_id: NS00047301
pubchem_cid: 3014605
smiles: [Na+].O=C(OCCCCCCCCCCCCCCCCCC)CC(C(=O)OCCCCCCCCCCCCCCCCCC)S(=O)(=O)[O-]
inchi:
InChI=1/C40H78O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-46-39(41)37-38(48(43,44)45)40(42)47-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h38H,3-37H2,1-2H3,(H,43,44,45);/q;+1/p-1


name: 2,4-dihydro-4-[(2-methoxyphenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-one
cas: 1002-77-5
formula: C17H16N4O2
inchikey: UXNFQAZIRFBOKO-UHFFFAOYSA-N
norman_susdat_id: NS00082121
smiles: COc3ccccc3N=NC2C(\C)=N/N(c1ccccc1)C2=O
inchi:
InChI=1/C17H16N4O2/c1-12-16(19-18-14-10-6-7-11-15(14)23-2)17(22)21(20-12)13-8-4-3-5-9-13/h3-11,16H,1-2H3


name: Dimethyl N,N'-(methylenedi-4,1-phenylene)bis(2-methyl-beta-alaninate)
cas: 10029-24-0
chemspiderid: 74277
dtxsid: DTXSID60143109
formula: C23H30N2O4
inchikey: XJQDOEYAAOYHLG-UHFFFAOYSA-N
norman_susdat_id: NS00022964
pubchem_cid: 82306
smiles: COC(=O)C(C)(C)Nc1ccc(Cc2ccc(NC(C)(C)C(=O)OC)cc2)cc1
inchi:
InChI=1S/C23H30N2O4/c1-22(2,20(26)28-5)24-18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)25-23(3,4)21(27)29-6/h7-14,24-25H,15H2,1-6H3


name: 2-(2(Or4)-isododecylphenoxy)ethyl dihydrogen phosphate
cas: 100296-67-1
chemspiderid: 101774
dtxsid: DTXSID30143111
formula: C20H35O5P1
inchikey: NUSRVLPSWNCQMA-UHFFFAOYSA-N
norman_susdat_id: NS00022966
pubchem_cid: 113573
smiles: CC(C)CCCCCCCCCC1=CC=C(OCCOP(O)(O)=O)C=C1
inchi:
InChI=1S/C20H35O5P/c1-18(2)10-8-6-4-3-5-7-9-11-19-12-14-20(15-13-19)24-16-17-25-26(21,22)23/h12-15,18H,3-11,16-17H2,1-2H3,(H2,21,22,23)


name: N-(N-acetyl-3-phenyl-L-alanyl)-3-phenyl-L-alanine
cas: 10030-31-6
formula: C20H22N2O4
inchikey: RXVJYWBNKIQSSP-ROUUACIJSA-N
norman_susdat_id: NS00047302
pubchem_cid: 1549486
smiles: O=C(O)C(NC(=O)C(NC(=O)C)CC=1C=CC=CC1)CC=2C=CC=CC2
inchi:
InChI=1/C20H22N2O4/c1-14(23)21-17(12-15-8-4-2-5-9-15)19(24)22-18(20(25)26)13-16-10-6-3-7-11-16/h2-11,17-18H,12-13H2,1H3,(H,21,23)(H,22,24)(H,25,26)


name: (E)-Hexadec-9-enoic acid
cas: 10030-73-6
chebiid: CHEBI:59265
dtxsid: DTXSID7021603
formula: C16H30O2
inchikey: SECPZKHBENQXJG-BQYQJAHWSA-N
norman_susdat_id: NS00077091
smiles: CCCCCCC=CCCCCCCCC(O)=O
inchi:
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+


name: 2-hydroxyethyltrimethylammonium (R)-N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-ß-alaninate
cas: 10030-88-3
formula: C9H16NO5.C5H14NO
inchikey: HXCGBBALZREMAS-FJXQXJEOSA-M
norman_susdat_id: NS00082521
smiles: CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-].C[N+](C)(C)CCO
inchi:
InChI=1/C9H17NO5.C5H14NO/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;1-6(2,3)4-5-7/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);7H,4-5H2,1-3H3/q;+1/p-1


name: Perfluorohexane sulfonamidoacetic acid
cas: 1003193-99-4
chemspiderid: NA
formula: C8H4F13N1O4S1
inchikey: QMSAJIZZWDYZCW-UHFFFAOYSA-N
norman_susdat_id: NS00010971
pubchem_cid: NA
smiles: OC(CNS(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(=O)=O)=O
inchi:
InChI=1S/C8H4F13NO4S/c9-3(10,5(13,14)7(17,18)19)4(11,12)6(15,16)8(20,21)27(25,26)22-1-2(23)24/h22H,1H2,(H,23,24)


name: Perfluoroheptane sulfonamidoacetic acid
cas: 1003194-00-0
chemspiderid: NA
formula: C9H4F15N1O4S1
inchikey: LAAXCIZXZCKWFF-UHFFFAOYSA-N
norman_susdat_id: NS00010972
pubchem_cid: NA
smiles: OC(CNS(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C(F)(F)F)(F)F)(=O)=O)=O
inchi:
InChI=1S/C9H4F15NO4S/c10-3(11,4(12,13)6(16,17)8(20,21)22)5(14,15)7(18,19)9(23,24)30(28,29)25-1-2(26)27/h25H,1H2,(H,26,27)


name: (R)-Lisofylline
cas: 100324-81-0
chebiid: CHEBI:143527
dtxsid: DTXSID7058709
formula: C13H20N4O3
inchikey: NSMXQKNUPPXBRG-SECBINFHSA-N
norman_susdat_id: NS00068764
pubchem_cid: 501254
smiles: C[C@@H](O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
inchi:
InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3/t9-/m1/s1


name: ethyl 2â€[(1â€chloroâ€9â€oxoâ€9Hâ€thioxanthenâ€4â€yl)oxy]acetate
cas: 1003315-69-2
chemspiderid: 32076782
formula: C17H13Cl1O4S1
inchikey: VQGRHMLEZISFRB-UHFFFAOYSA-N
norman_susdat_id: NS00005561
pubchem_cid: 71015067
smiles: CCOC(=O)COc1ccc(Cl)c2c1sc1ccccc1c2=O
inchi:
InChI=1S/C17H13ClO4S/c1-2-21-14(19)9-22-12-8-7-11(18)15-16(20)10-5-3-4-6-13(10)23-17(12)15/h3-8H,2,9H2,1H3


name: Oxathiapiprolin
cas: 1003318-67-9
chebiid: CHEBI:83271
dtxsid: DTXSID30893604
formula: C24H22F5N5O2S
inchikey: IAQLCKZJGNTRDO-UHFFFAOYSA-N
norman_susdat_id: NS00066827
pubchem_cid: 56945145
smiles: CC1=CC(=NN1CC(=O)N1CCC(CC1)C1=NC(=CS1)C1=NOC(C1)C1=C(F)C=CC=C1F)C(F)(F)F
inchi:
InChI=1S/C24H22F5N5O2S/c1-13-9-20(24(27,28)29)31-34(13)11-21(35)33-7-5-14(6-8-33)23-30-18(12-37-23)17-10-19(36-32-17)22-15(25)3-2-4-16(22)26/h2-4,9,12,14,19H,5-8,10-11H2,1H3


name: AZD-4818
cas: 1003566-93-5
dtxsid: DTXSID30143232
formula: C27H32Cl2N2O7
inchikey: HVTUHSABWJPWNK-SFHVURJKSA-N
norman_susdat_id: NS00073365
pubchem_cid: 24955007
smiles: CNC(=O)c1cc(Cl)c(OC(C)(C)C(=O)O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
inchi:
InChI=1S/C27H32Cl2N2O7/c1-26(2,25(34)35)37-23-12-22(19(11-20(23)29)24(33)30-3)36-15-18(32)14-31-8-6-27(7-9-31)13-16-10-17(28)4-5-21(16)38-27/h4-5,10-12,18,32H,6-9,13-15H2,1-3H3,(H,30,33)(H,34,35)/t18-/m0/s1


name: ACETYL GLUCOSAMINE
cas: 10036-64-3
chebiid: CHEBI:7203
chemspiderid: 875
formula: C8H15N1O6
inchikey: OVRNDRQMDRJTHS-UHFFFAOYSA-N
norman_susdat_id: NS00013334
pubchem_cid: 899
smiles: CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
inchi:
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1


name: 2-ethylhexyl 14-ethyl-6,6-dioctyl-4,8,11-trioxo-5,7,12-trioxa-6-stannaoctadeca-2,9-dienoate
cas: 10039-33-5
dtxsid: DTXSID90884250
formula: C40H72O8Sn
inchikey: LUHRVCWDUSUHMP-UHFFFAOYSA-L
norman_susdat_id: NS00047333
pubchem_cid: 71434389
smiles: O=C(OCC(CC)CCCC)C=CC(=O)O[Sn](OC(=O)C=CC(=O)OCC(CC)CCCC)(CCCCCCCC)CCCCCCCC
inchi:
InChI=1/2C12H20O4.2C8H17.Sn/c2*1-3-5-6-10(4-2)9-16-12(15)8-7-11(13)14;2*1-3-5-7-8-6-4-2;/h2*7-8,10H,3-6,9H2,1-2H3,(H,13,14);2*1,3-8H2,2H3;/q;;;;+2/p-2/rC40H72O8Sn/c1-7-13-17-19-21-23-31-49(32-24-22-20-18-14-8-2,47-39(43)29-27-37(41)45-33-35(11-5)25-15-9-3)48-40(44)30-28-38(42)46-34-36(12-6)26-16-10-4/h27-30,35-36H,7-26,31-34H2,1-6H3


name: 1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid
cas: 100394-11-4
dtxsid: DTXSID60399523
formula: C13H13NO4
inchikey: SQGYWRZISBCKMW-JTQLQIEISA-N
norman_susdat_id: NS00069085
pubchem_cid: 2376771
smiles: CC(=O)c1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1
inchi:
InChI=1S/C13H13NO4/c1-8(15)9-2-4-11(5-3-9)14-7-10(13(17)18)6-12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)/t10-/m0/s1


name: Picosulfuric acid
cas: 10040-34-3
chemspiderid: 5053
dtxsid: DTXSID70143251
formula: C18H15N1O8S2
inchikey: UJIDKYTZIQTXPM-UHFFFAOYSA-N
norman_susdat_id: NS00004849
pubchem_cid: 5243
smiles: OS(=O)(=O)Oc1ccc(cc1)C(c1ccc(OS(O)(=O)=O)cc1)c1ccccn1
inchi:
InChI=1S/C18H15NO8S2/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25/h1-12,18H,(H,20,21,22)(H,23,24,25)


cas: 100402-82-2
norman_susdat_id: NS00113470
name:
2-Propenoic acid, 2-methyl-, 3-(trimethoxysilyl)propyl ester, reaction products with wollastonite (Ca(SiO3))


name: N-(1,3,4-trihydroxyoctadecan-2-yl)octadec-9-enamide
cas: 100403-19-8
chebiid: CHEBI:85204
formula: C36H71NO4
inchikey: ATGQXSBKTQANOH-UWVGARPKSA-N
norman_susdat_id: NS00073596
pubchem_cid: 57378373
smiles: CCCCCCCC/C=CCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
inchi:
InChI=1S/C36H71NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,33-34,36,38-39,41H,3-16,19-32H2,1-2H3,(H,37,40)/b18-17-/t33-,34+,36-/m0/s1


name: Docusate
cas: 10041-19-7
chemspiderid: 29137
formula: C20H38O7S1
inchikey: DWKPZOZZBLWFJX-UHFFFAOYSA-L
norman_susdat_id: NS00010582
pubchem_cid: 31407
inchi:
InChI=1S/2C20H38O7S.Ca/c2*1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h2*16-18H,5-15H2,1-4H3,(H,23,24,25);/q;;+2/p-2

smiles:
CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Ca+2]


name: Stearic acid, compound with 1-aminopropan-2-ol (1:1)
cas: 10042-65-6
formula: C18H36O2.C3H9NO
inchikey: TUSQGJPKLFNBCZ-UHFFFAOYSA-N
norman_susdat_id: NS00082565
smiles: CCCCCCCCCCCCCCCCCC(=O)O.CC(O)CN
inchi:
InChI=1/C18H36O2.C3H9NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3(5)2-4/h2-17H2,1H3,(H,19,20);3,5H,2,4H2,1H3


name: Stearic acid, compound with 1,1'-iminodi(propan-2-ol) (1:1)
cas: 10042-66-7
formula: C18H36O2.C6H15NO2
inchikey: WGQPIPNTXUNINT-UHFFFAOYSA-N
norman_susdat_id: NS00082118
smiles: CCCCCCCCCCCCCCCCCC(=O)O.CC(O)CNCC(C)O
inchi:
InChI=1/C18H36O2.C6H15NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-5(8)3-7-4-6(2)9/h2-17H2,1H3,(H,19,20);5-9H,3-4H2,1-2H3


name: Stearic acid, compound with 1,1',1''-nitrilotri(propan-2-ol) (1:1)
cas: 10042-67-8
formula: C18H36O2.C9H21NO3
inchikey: PJXWYLSAKUNJSC-UHFFFAOYSA-N
norman_susdat_id: NS00082566
smiles: CCCCCCCCCCCCCCCCCC(=O)O.CC(O)CN(CC(C)O)CC(C)O
inchi:
InChI=1/C18H36O2.C9H21NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-7(11)4-10(5-8(2)12)6-9(3)13/h2-17H2,1H3,(H,19,20);7-9,11-13H,4-6H2,1-3H3


name: Lercanidipine
cas: 100427-26-7
chebiid: CHEBI:135930
chemspiderid: 59276
dtxsid: DTXSID2048327
formula: C36H41N3O6
inchikey: ZDXUKAKRHYTAKV-UHFFFAOYSA-N
norman_susdat_id: NS00002039
pubchem_cid: 65866
smiles: COC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(c1ccccc1)c1ccccc1
inchi:
InChI=1S/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,37H,20-21,23H2,1-6H3


name: Cobicistat
cas: 1004316-88-4
chemspiderid: 25084912
dtxsid: DTXSID00143269
formula: C40H53N7O5S2
inchikey: ZCIGNRJZKPOIKD-UHFFFAOYSA-N
norman_susdat_id: NS00040666
pubchem_cid: 25151504
smiles: CC(C)c1nc(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
inchi:
InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)


name: 1-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-1-methyl-3-[(3S)-2-oxotetrahydrofuran-3-yl]urea
cas: 1004316-93-1
chemspiderid: 32779490
formula: C13H19N3O3S1
inchikey: CCSVVYNNTWRTHI-UHFFFAOYSA-N
norman_susdat_id: NS00001788
pubchem_cid: 59721337
smiles: CC(C)c1nc(CN(C)C(=O)N[C@H]2CCOC2=O)cs1
inchi:
InChI=1S/C13H19N3O3S/c1-8(2)11-14-9(7-20-11)6-16(3)13(18)15-10-4-5-19-12(10)17/h7-8,10H,4-6H2,1-3H3,(H,15,18)/t10-/m0/s1


name: Platinum(4+) 2,6,6-trimethylbicyclo[3.1.1]heptane-2-thiolate
cas: 100432-46-0
formula: C10H18S.1/4Pt
inchi: InChI=1/4C10H18S.Pt/c4*1-9(2)7-4-5-10(3,11)8(9)6-7;/h4*7-8,11H,4-6H2,1-3H3;/q;;;;+4/p-4
inchikey: VLBINQWVZKEANB-UHFFFAOYSA-J
norman_susdat_id: NS00093111
smiles:
[Pt+4].CC1(C)C2CCC(C)([S-])C1C2.CC3(C)C4CCC(C)([S-])C3C4.CC5(C)C6CCC(C)([S-])C5C6.CC7(C)C8CCC(C)([S-])C7C8


name: Sodium 1,4-dihexadecyl sulphonatosuccinate
cas: 10044-00-5
dtxsid: DTXSID00905501
formula: C36H70O7S
inchikey: OJCVVWVJJBZCGB-UHFFFAOYSA-M
norman_susdat_id: NS00047962
pubchem_cid: 3014608
smiles: [Na+].O=C(OCCCCCCCCCCCCCCCC)CC(C(=O)OCCCCCCCCCCCCCCCC)S(=O)(=O)[O-]
inchi:
InChI=1/C36H70O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42-35(37)33-34(44(39,40)41)36(38)43-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h34H,3-33H2,1-2H3,(H,39,40,41);/q;+1/p-1


name: 1-[(3,3-Diphenylpropyl)(methyl)amino]-2-methylpropan-2-ol
cas: 100442-33-9
chemspiderid: 9026857
dtxsid: DTXSID80445859
formula: C20H27N1O1
inchikey: MQWDISMNBYOLAB-UHFFFAOYSA-N
norman_susdat_id: NS00001494
pubchem_cid: 10851563
smiles: CN(CCC(c1ccccc1)c1ccccc1)CC(C)(C)O
inchi:
InChI=1S/C20H27NO/c1-20(2,22)16-21(3)15-14-19(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19,22H,14-16H2,1-3H3


name: Sterigmatocystin
cas: 10048-13-2
chemspiderid: 4444077
dtxsid: DTXSID2021280
formula: C18H12O6
inchikey: UTSVPXMQSFGQTM-UHFFFAOYNA-N
norman_susdat_id: NS00021429
pubchem_cid: NA
smiles: COc1cc2c([C@@H]3C=CO[C@@H]3O2)c2c1c(=O)c1c(o2)cccc1O
inchi:
InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3/t8-,18+/m0/s1


name: Pyritinol dihydrochloride
cas: 10049-83-9
formula: C16H20N2O4S2.2ClH
inchikey: HRZWYHGGJOWGRI-UHFFFAOYSA-N
norman_susdat_id: NS00082485
smiles: Cl.Cl.Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O
inchi:
InChI=1/C16H20N2O4S2.2ClH/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20;;/h3-4,19-22H,5-8H2,1-2H3;2*1H


name: Ethyl 7-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate
cas: 100491-29-0
chemspiderid: 1064903
dtxsid: DTXSID30361479
formula: C17H10Cl1F3N2O3
inchikey: JLSXYCZRMYCIMY-UHFFFAOYSA-N
norman_susdat_id: NS00015550
pubchem_cid: 1268243
smiles: CCOC(=O)C1=CN(C2=NC(=C(C=C2C1=O)F)Cl)C3=C(C=C(C=C3)F)F
inchi:
InChI=1S/C17H10ClF3N2O3/c1-2-26-17(25)10-7-23(13-4-3-8(19)5-11(13)20)16-9(14(10)24)6-12(21)15(18)22-16/h3-7H,2H2,1H3


name: Metronidazole |A-D-Glucuronide
cas: 100495-98-5
chemspiderid: 8150548
dtxsid: DTXSID80433579
formula: C12H17N3O9
inchikey: KOVNZSSTXZPVCG-UHFFFAOYSA-N
norman_susdat_id: NS00040898
pubchem_cid: 9974956
smiles: Cc1ncc(n1CCOC1OC(C(O)C(O)C1O)C(O)=O)[N+]([O-])=O
inchi:
InChI=1S/C12H17N3O9/c1-5-13-4-6(15(21)22)14(5)2-3-23-12-9(18)7(16)8(17)10(24-12)11(19)20/h4,7-10,12,16-18H,2-3H2,1H3,(H,19,20)


cas: 1005033-64-6
dtxsid: DTXSID70896533
formula: C19H3F35O7
inchikey: NAACZQXGLFTQLX-UHFFFAOYSA-N
norman_susdat_id: NS00111497
name:
Methyl 2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,17,18,18,18-icosafluoro-2,5,8,11,14-pentakis(trifluoromethyl)-3,6,9,12,15-pentaoxaoctadecan-1-oate

inchi:
InChI=1/C19H3F35O7/c1-56-2(55)3(20,9(27,28)29)57-16(47,48)5(23,11(33,34)35)59-18(51,52)7(25,13(39,40)41)61-19(53,54)8(26,14(42,43)44)60-17(49,50)6(24,12(36,37)38)58-15(45,46)4(21,22)10(30,31)32/h1H3

smiles:
COC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F


name: 1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,11,11,11-Icosafluoroundec-5-ene
cas: 100508-28-9
dtxsid: DTXSID70895460
formula: C11H2F20
inchikey: MGVUWCOSZAVONX-UHFFFAOYSA-N
norman_susdat_id: NS00111406
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C11H2F20/c12-3(13,5(16,17)7(20,21)9(24,25)11(29,30)31)1-2-4(14,15)6(18,19)8(22,23)10(26,27)28/h1-2H


cas: 1005342-46-0
formula: C26H33FN4O3S
inchikey: UFPFGVNKHCLJJO-SSKFGXFMSA-N
norman_susdat_id: NS00073098
pubchem_cid: 24737642
smiles: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1
name:
N-(1-cyclohexyl-2-{2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl}-2-oxoethyl)-2-(methylamino)propanamide

inchi:
InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1


name: Irdabisant
cas: 1005398-61-7
dtxsid: DTXSID50143375
formula: C18H23N3O2
inchikey: XUKROCVZGZNGSI-CQSZACIVSA-N
norman_susdat_id: NS00072924
pubchem_cid: 25070031
smiles: C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)[nH]n2)cc1
inchi:
InChI=1S/C18H23N3O2/c1-14-4-2-11-21(14)12-3-13-23-16-7-5-15(6-8-16)17-9-10-18(22)20-19-17/h5-10,14H,2-4,11-13H2,1H3,(H,20,22)/t14-/m1/s1


name: 1-octadecyl-5-oxopyrrolidine-3-carboxylic acid
cas: 10054-20-3
dtxsid: DTXSID90905575
formula: C23H43NO3
inchikey: YNVVGWVZIYAFNV-UHFFFAOYSA-N
norman_susdat_id: NS00047230
pubchem_cid: 111995
smiles: O=C1N(CCCCCCCCCCCCCCCCCC)CC(C(=O)O)C1
inchi:
InChI=1/C23H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23(26)27)19-22(24)25/h21H,2-20H2,1H3,(H,26,27)


name: 1-dodecyl-5-oxopyrrolidine-3-carboxylic acid
cas: 10054-21-4
formula: C17H31NO3
inchikey: ZNQTZHTYSHEJLH-UHFFFAOYSA-N
norman_susdat_id: NS00047231
pubchem_cid: 111996
smiles: O=C1N(CCCCCCCCCCCC)CC(C(=O)O)C1
inchi:
InChI=1/C17H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-18-14-15(17(20)21)13-16(18)19/h15H,2-14H2,1H3,(H,20,21)


name: 1-tetradecyl-5-oxopyrrolidine-3-carboxylic acid
cas: 10054-22-5
dtxsid: DTXSID50905576
formula: C19H35NO3
inchikey: WCDFDRGOVVEZCN-UHFFFAOYSA-N
norman_susdat_id: NS00047222
pubchem_cid: 111997
smiles: O=C1N(CCCCCCCCCCCCCC)CC(C(=O)O)C1
inchi:
InChI=1/C19H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-16-17(19(22)23)15-18(20)21/h17H,2-16H2,1H3,(H,22,23)


cas: 100550-08-1
dtxsid: DTXSID20895475
formula: C24H16F34
inchikey: ZMQIJLTXHUSDCM-UHFFFAOYSA-N
norman_susdat_id: NS00109684
name:
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-Tetratriacontafluorotetracosane

inchi:
InChI=1S/C24H16F34/c25-9(26,11(29,30)13(33,34)15(37,38)17(41,42)19(45,46)21(49,50)23(53,54)55)7-5-3-1-2-4-6-8-10(27,28)12(31,32)14(35,36)16(39,40)18(43,44)20(47,48)22(51,52)24(56,57)58/h1-8H2

smiles:
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F


cas: 100550-09-2
dtxsid: DTXSID80895537
formula: C32H16F50
inchikey: QPOZZZHPGZIDCY-UHFFFAOYSA-N
norman_susdat_id: NS00111745
name:
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,29,29,30,30,31,31,32,32,32-Pentacontafluorodotriacontane

inchi:
InChI=1S/C32H16F50/c33-9(34,11(37,38)13(41,42)15(45,46)17(49,50)19(53,54)21(57,58)23(61,62)25(65,66)27(69,70)29(73,74)31(77,78)79)7-5-3-1-2-4-6-8-10(35,36)12(39,40)14(43,44)16(47,48)18(51,52)20(55,56)22(59,60)24(63,64)26(67,68)28(71,72)30(75,76)32(80,81)82/h1-8H2

smiles:
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F


cas: 100550-10-5
dtxsid: DTXSID00895534
formula: C34H20F50
inchikey: PFAVUDZZGGYFMU-UHFFFAOYSA-N
norman_susdat_id: NS00108981
name:
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,23,23,24,24,25,25,26,26,27,27,28,28,29,29,30,30,31,31,32,32,33,33,34,34,34-Pentacontafluorotetratriacontane

inchi:
InChI=1S/C34H20F50/c35-11(36,13(39,40)15(43,44)17(47,48)19(51,52)21(55,56)23(59,60)25(63,64)27(67,68)29(71,72)31(75,76)33(79,80)81)9-7-5-3-1-2-4-6-8-10-12(37,38)14(41,42)16(45,46)18(49,50)20(53,54)22(57,58)24(61,62)26(65,66)28(69,70)30(73,74)32(77,78)34(82,83)84/h1-10H2

smiles:
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F


cas: 100550-11-6
dtxsid: DTXSID80895557
formula: C36H24F50
inchikey: HFOWLNFMBKJQLB-UHFFFAOYSA-N
norman_susdat_id: NS00111747
name:
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,25,25,26,26,27,27,28,28,29,29,30,30,31,31,32,32,33,33,34,34,35,35,36,36,36-Pentacontafluorohexatriacontane

inchi:
InChI=1S/C36H24F50/c37-13(38,15(41,42)17(45,46)19(49,50)21(53,54)23(57,58)25(61,62)27(65,66)29(69,70)31(73,74)33(77,78)35(81,82)83)11-9-7-5-3-1-2-4-6-8-10-12-14(39,40)16(43,44)18(47,48)20(51,52)22(55,56)24(59,60)26(63,64)28(67,68)30(71,72)32(75,76)34(79,80)36(84,85)86/h1-12H2

smiles:
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F


cas: 100556-82-9
inchikey: LVDIFTBPAJIROS-UHFFFAOYSA-L
norman_susdat_id: NS00078065
name:
Disodium 4-amino-5-hydroxy-3,6-bis{(E)-[4-(vinylsulfonyl)phenyl]diazenyl}naphthalene-2,7-disulfonate

smiles:
[Na+].[Na+].Nc1c(N=Nc2ccc(cc2)S(=O)(=O)C=C)c(cc2cc(c(N=Nc3ccc(cc3)S(=O)(=O)C=C)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O


name: 2,3-Dihydroxypropyl 2-(hexadecanoylamino)ethyl hydrogen phosphate
cas: 100575-09-5
chebiid: CHEBI:143245
chemspiderid: 26457961
dtxsid: DTXSID00693936
formula: C21H44N1O7P1
inchikey: FIXMIXZULLAMCB-UHFFFAOYSA-N
norman_susdat_id: NS00015664
pubchem_cid: 53393933
smiles: CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(CO)O
inchi:
InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)22-16-17-28-30(26,27)29-19-20(24)18-23/h20,23-24H,2-19H2,1H3,(H,22,25)(H,26,27)


name: Tak-593
cas: 1005780-62-0
formula: C23H23N7O3
inchikey: DZFZXPPHBWCXPQ-UHFFFAOYSA-N
norman_susdat_id: NS00073069
pubchem_cid: 24767976
smiles: Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1
inchi:
InChI=1S/C23H23N7O3/c1-13-4-7-16(11-17(13)24-23(32)18-10-14(2)27-29(18)3)33-21-9-8-20-25-19(12-30(20)28-21)26-22(31)15-5-6-15/h4,7-12,15H,5-6H2,1-3H3,(H,24,32)(H,26,31)


cas: 10058-07-8
dtxsid: DTXSID90143399
formula: C15H18N6O2
inchikey: DOWFKBHYDXGGML-UHFFFAOYSA-N
norman_susdat_id: NS00047825
pubchem_cid: 197889
smiles: O=C(O)C=1C=NC=CC1.O=C1C2=C(N=CN2CCNCC=3C=NC=CC3)N(C(=O)N1C)C
name:
Nicotinic acid, compound with 3,7-dihydro-1,3-dimethyl-7-[2-[(3-pyridylmethyl)amino]ethyl]-1H-purine-2,6-dione (1:1)

inchi:
InChI=1/C15H18N6O2.C6H5NO2/c1-19-13-12(14(22)20(2)15(19)23)21(10-18-13)7-6-17-9-11-4-3-5-16-8-11;8-6(9)5-2-1-3-7-4-5/h3-5,8,10,17H,6-7,9H2,1-2H3;1-4H,(H,8,9)


name: Tetrairon tris(pyrophosphate)
cas: 10058-44-3
chebiid: CHEBI:132767
formula: Fe.3/4H4O7P2
inchi: InChI=1/4Fe.3H4O7P2/c;;;;3*1-8(2,3)7-9(4,5)6/h;;;;3*(H2,1,2,3)(H2,4,5,6)/q4*+3;;;/p-12
inchikey: CADNYOZXMIKYPR-UHFFFAOYSA-B
norman_susdat_id: NS00082472
smiles:
[Fe+3].[Fe+3].[Fe+3].[Fe+3].[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O


name: Trimanganese dicitrate
cas: 10060-26-1
formula: C6H8O7.3/2Mn
inchikey: OAVRWNUUOUXDFH-UHFFFAOYSA-H
norman_susdat_id: NS00082474
smiles: [Mn+2].[Mn+2].[Mn+2].OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-].OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-]
inchi:
InChI=1/2C6H8O7.3Mn/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6


name: 1,1,1,2,2,3,3,6,6,7,7,8,8,9,9,10,10,11,11,11-Icosafluoroundec-4-ene
cas: 100603-63-2
dtxsid: DTXSID90895462
formula: C11H2F20
inchikey: OOXRHOFSTJOWRM-UHFFFAOYSA-N
norman_susdat_id: NS00112091
smiles: FC(F)(F)C(F)(F)C(F)(F)C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C11H2F20/c12-3(13,1-2-4(14,15)6(18,19)10(26,27)28)5(16,17)7(20,21)8(22,23)9(24,25)11(29,30)31/h1-2H


name: Uridylyl(5'<U+2192>2')adenosine
cas: 10061-10-6
formula: C19H24N7O12P
inchikey: HNYPCGVMDCYEEX-UHFFFAOYSA-N
norman_susdat_id: NS00046551
pubchem_cid: 4168449
smiles: O=C1C=CN(C(=O)N1)C2OC(COP(=O)(O)OC3C(O)C(OC3N4C=NC=5C(=NC=NC54)N)CO)C(O)C2O
inchi:
InChI=1/C19H24N7O12P/c20-15-10-16(22-5-21-15)26(6-23-10)18-14(12(30)7(3-27)36-18)38-39(33,34)35-4-8-11(29)13(31)17(37-8)25-2-1-9(28)24-19(25)32/h1-2,5-8,11-14,17-18,27,29-31H,3-4H2,(H,33,34)(H2,20,21,22)(H,24,28,32)


name: 4,5-dihydro-2-(1-naphthylmethyl)-1H-imidazolium nitrate
cas: 10061-11-7
formula: C14H14N2.xHNO3
inchikey: HZVHPACMMGWUIV-UHFFFAOYSA-O
norman_susdat_id: NS00082891
smiles: [O-][N+](=O)[O-].C(C1=NCC[NH2+]1)c2cccc3ccccc23
inchi:
InChI=1/C14H14N2.NO3/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14;2-1(3)4/h1-7H,8-10H2,(H,15,16);/q;-1/p+1


name: Levophenacylmorphan
cas: 10061-32-2
dtxsid: DTXSID90881401
formula: C24H27NO2
inchikey: RCYBMSQOSGJZLO-BGWNEDDSSA-N
norman_susdat_id: NS00047281
pubchem_cid: 5362482
smiles: O=C(C=1C=CC=CC1)CN2CCC34C5=CC(O)=CC=C5CC2C4CCCC3
inchi:
InChI=1/C24H27NO2/c26-19-10-9-18-14-22-20-8-4-5-11-24(20,21(18)15-19)12-13-25(22)16-23(27)17-6-2-1-3-7-17/h1-3,6-7,9-10,15,20,22,26H,4-5,8,11-14,16H2


name: Desloratadine
cas: 100643-71-8
chebiid: CHEBI:291342
chemspiderid: 110575
dtxsid: DTXSID1044196
formula: C19H19Cl1N2
inchikey: JAUOIFJMECXRGI-UHFFFAOYSA-N
norman_susdat_id: NS00008826
pubchem_cid: 124087
smiles: Clc1ccc2c(CCc3cccnc3C2=C2CCNCC2)c1
inchi:
InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2


name: Quizalofop-P-ethyl
cas: 100646-51-3
chebiid: CHEBI:137938
chemspiderid: 1299878
dtxsid: DTXSID0034857
formula: C19H17Cl1N2O4
inchikey: OSUHJPCHFDQAIT-GFCCVEGCSA-N
norman_susdat_id: NS00008753
pubchem_cid: 1617113
smiles: CCOC(=O)[C@@H](C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1
eea_notation: CAS_100646-51-3
inchi:
InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3/t12-/m1/s1


name: 6-Chloro-5-(2,3-dichlorophenoxy)-2-(methanesulfinyl)-1H-benzimidazole
cas: 100648-13-3
chemspiderid: 113252
dtxsid: DTXSID80905640
formula: C14H9Cl3N2O2S1
inchikey: GABQPFWIQFRJSE-UHFFFAOYSA-N
norman_susdat_id: NS00017429
pubchem_cid: 127657
smiles: CS(=O)C1=NC2=CC(=C(C=C2N1)Cl)OC3=C(C(=CC=C3)Cl)Cl
inchi:
InChI=1S/C14H9Cl3N2O2S/c1-22(20)14-18-9-5-8(16)12(6-10(9)19-14)21-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)


name: 2,2,3,3,4,4,5,5,5-Nonafluoro-1-phenylpentyl bis(2,2,2-trifluoroethyl) phosphate
cas: 100664-15-1
dtxsid: DTXSID30896059
formula: C15H10F15O4P
inchikey: KXKGSRABVIHXEF-UHFFFAOYSA-N
norman_susdat_id: NS00110073
smiles: FC(F)(F)COP(=O)(OCC(F)(F)F)OC(c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1/C15H10F15O4P/c16-10(17,18)6-32-35(31,33-7-11(19,20)21)34-9(8-4-2-1-3-5-8)12(22,23)13(24,25)14(26,27)15(28,29)30/h1-5,9H,6-7H2


name: Cefuroxime pivoxetil
cas: 100680-33-9
chebiid: CHEBI:135833
chemspiderid: 4882028
dtxsid: DTXSID5022776
formula: C23H28N4O11S1
inchikey: MGYPWVCKENORQX-KMMUMHRISA-N
norman_susdat_id: NS00011603
pubchem_cid: 6321417
smiles: CC(OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=NOC)/c3ccco3)COC(=O)N)OC(=O)C(C)(C)OC
inchi:
InChI=1S/C23H28N4O11S/c1-11(38-21(31)23(2,3)33-4)37-20(30)16-12(9-36-22(24)32)10-39-19-15(18(29)27(16)19)25-17(28)14(26-34-5)13-7-6-8-35-13/h6-8,11,15,19H,9-10H2,1-5H3,(H2,24,32)(H,25,28)/b26-14-/t11?,15-,19-/m1/s1


name: 5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methoxybenzo[b]thiophene-2-carboxamide dihydrochloride
cas: 100683-81-6
dtxsid: DTXSID00905667
formula: C17H23N3O2S
inchikey: LDOMVMLAICDMGQ-UHFFFAOYSA-N
norman_susdat_id: NS00066168
pubchem_cid: 44153609
smiles: Cl.Cl.O=C(NCC1N(CC)CCC1)C=2SC=3C=CC(N)=CC3C2OC
inchi:
InChI=1/C17H23N3O2S.2ClH/c1-3-20-8-4-5-12(20)10-19-17(21)16-15(22-2)13-9-11(18)6-7-14(13)23-16;;/h6-7,9,12H,3-5,8,10,18H2,1-2H3,(H,19,21);2*1H


name: 9ß,11ß-epoxy-17,21-dihydroxypregn-4-ene-3,20-dione
cas: 10072-97-6
dtxsid: DTXSID30905711
formula: C21H28O5
inchikey: FJCQSIDXADHVFH-FEUSSREZSA-N
norman_susdat_id: NS00047282
pubchem_cid: 112075
smiles: O=C1C=C2CCC3C4CCC(O)(C(=O)CO)C4(C)CC5OC53C2(C)CC1
inchi:
InChI=1/C21H28O5/c1-18-7-5-13(23)9-12(18)3-4-15-14-6-8-20(25,16(24)11-22)19(14,2)10-17-21(15,18)26-17/h9,14-15,17,22,25H,3-8,10-11H2,1-2H3


cas: 1007207-67-1
dtxsid: DTXSID40678540
formula: C15H19N7O3S
inchikey: JEGHXKRHKHPBJD-UHFFFAOYSA-N
norman_susdat_id: NS00072875
pubchem_cid: 49784945
smiles: CS(=O)(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21
name:
5-[7-(Methanesulfonyl)-2-(morpholin-4-yl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

inchi:
InChI=1S/C15H19N7O3S/c1-26(23,24)22-3-2-11-12(10-8-17-14(16)18-9-10)19-15(20-13(11)22)21-4-6-25-7-5-21/h8-9H,2-7H2,1H3,(H2,16,17,18)


name: imazamÃ©thabenz
cas: 100728-84-5
chebiid: CHEBI:138129
chemspiderid: 11677246
formula: C15H18N2O3
inchikey: KFEFNHNXZQYTEW-UHFFFAOYSA-N
norman_susdat_id: NS00014220
pubchem_cid: 3034382
smiles: CC(C)C1(C)N=C(NC1=O)c2cc(C)ccc2C(O)=O
inchi:
InChI=1S/C15H18N2O3/c1-8(2)15(4)14(20)16-12(17-15)11-7-9(3)5-6-10(11)13(18)19/h5-8H,1-4H3,(H,18,19)(H,16,17,20)


name: Kresoxim-methyl acid
cas: 1007364-30-8
chemspiderid: 16736371
dtxsid: DTXSID70891487
formula: C17H17N1O4
inchikey: LXOPDEDFRXZTNO-FBMGVBCBSA-N
norman_susdat_id: NS00000644
pubchem_cid: 20055208
smiles: O=C(O)C(=NOC)c2ccccc2COc1ccccc1C
inchi:
InChI=1S/C17H17NO4/c1-12-7-3-6-10-15(12)22-11-13-8-4-5-9-14(13)16(17(19)20)18-21-2/h3-10H,11H2,1-2H3,(H,19,20)/b18-16+


name: Glycineamide ribonucleotide
cas: 10074-18-7
dtxsid: DTXSID70143478
formula: C7H15N2O8P
inchikey: OBQMLSFOUZUIOB-SHUUEZRQSA-N
norman_susdat_id: NS00069785
pubchem_cid: 160913
smiles: NCC(=O)N[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
inchi:
InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/t3-,5-,6-,7-/m1/s1


name: Anthracene, 9,10-bis(phenylethynyl)-
cas: 10075-85-1
chebiid: CHEBI:51675
chemspiderid: 74309
dtxsid: DTXSID3064936
formula: C30H18
inchikey: ZHBOFZNNPZNWGB-UHFFFAOYSA-N
norman_susdat_id: NS00021435
pubchem_cid: 82338
smiles: c1ccc(cc1)C#Cc1c2ccccc2c(C#Cc2ccccc2)c2ccccc12
inchi:
InChI=1S/C30H18/c1-3-11-23(12-4-1)19-21-29-25-15-7-9-17-27(25)30(28-18-10-8-16-26(28)29)22-20-24-13-5-2-6-14-24/h1-18H


name: Gsk-1521498
cas: 1007573-18-3
formula: C24H20F2N4
inchikey: WIEDUMBCZQRGSY-UHFFFAOYSA-N
norman_susdat_id: NS00072896
pubchem_cid: 24737629
smiles: Fc1cc(-c2cccc(-c3ncn[nH]3)c2)cc(F)c1CNC1Cc2ccccc2C1
inchi:
InChI=1S/C24H20F2N4/c25-22-11-19(15-6-3-7-18(8-15)24-28-14-29-30-24)12-23(26)21(22)13-27-20-9-16-4-1-2-5-17(16)10-20/h1-8,11-12,14,20,27H,9-10,13H2,(H,28,29,30)


name: Halosulfuron-methyl
cas: 100784-20-1
chebiid: CHEBI:81750
chemspiderid: 82861
dtxsid: DTXSID9034650
formula: C13H15Cl1N6O7S1
inchikey: FMGZEUWROYGLAY-UHFFFAOYSA-N
norman_susdat_id: NS00009730
pubchem_cid: 91763
smiles: COC(=O)c1c(Cl)nn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
inchi:
InChI=1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22)


name: 2-[(3-amino-4-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate
cas: 10079-20-6
dtxsid: DTXSID00864205
formula: C9H13NO7S2
inchikey: WODJSCQBFSWEPY-UHFFFAOYSA-N
norman_susdat_id: NS00047257
pubchem_cid: NA
smiles: O=S(=O)(O)OCCS(=O)(=O)C1=CC=C(OC)C(N)=C1
inchi:
InChI=1/C9H13NO7S2/c1-16-9-3-2-7(6-8(9)10)18(11,12)5-4-17-19(13,14)15/h2-3,6H,4-5,10H2,1H3,(H,13,14,15)


name: 4-(2-Phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]aniline
cas: 10081-67-1
chemspiderid: 74314
dtxsid: DTXSID0027721
formula: C30H31N1
inchikey: UJAWGGOCYUPCPS-UHFFFAOYSA-N
norman_susdat_id: NS00002359
pubchem_cid: 82343
smiles: CC(C)(c1ccccc1)c1ccc(Nc2ccc(cc2)C(C)(C)c2ccccc2)cc1
inchi:
InChI=1S/C30H31N/c1-29(2,23-11-7-5-8-12-23)25-15-19-27(20-16-25)31-28-21-17-26(18-22-28)30(3,4)24-13-9-6-10-14-24/h5-22,31H,1-4H3


name: [2-[(chloromethyl)phenyl]ethyl]triethoxysilane
cas: 10088-50-3
dtxsid: DTXSID20905821
formula: C15H25ClO3Si
inchikey: MHMMYIFFVCHQCY-UHFFFAOYSA-N
norman_susdat_id: NS00047881
pubchem_cid: 18795114
smiles: ClCC=1C=CC=CC1CC[Si](OCC)(OCC)OCC
inchi:
InChI=1/C15H25ClO3Si/c1-4-17-20(18-5-2,19-6-3)12-11-14-9-7-8-10-15(14)13-16/h7-10H,4-6,11-13H2,1-3H3


name: Alternaric acid
cas: 10088-62-7
chemspiderid: 4942632
dtxsid: DTXSID80891852
formula: C21H30O8
inchikey: OFVHHCDOMZQVQV-ZICDYRIUSA-N
norman_susdat_id: NS00094920
pubchem_cid: 101297698
smiles: CC[C@H](C)[C@H]([C@@](/C=C/CC(=C)CCC(=O)C1C(=O)C[C@H](OC1=O)C)(C(=O)O)O)O
inchi:
InChI=1S/C21H30O8/c1-5-13(3)18(24)21(28,20(26)27)10-6-7-12(2)8-9-15(22)17-16(23)11-14(4)29-19(17)25/h6,10,13-14,17-18,24,28H,2,5,7-9,11H2,1,3-4H3,(H,26,27)/b10-6+/t13-,14+,17?,18+,21-/m0/s1


name: Radicinin
cas: 10088-95-6
chemspiderid: 4529404
formula: C12H12O5
inchikey: SDKXGAICTNHFCN-DCJAWTJCSA-N
norman_susdat_id: NS00015847
pubchem_cid: 5381458
smiles: CC=CC1=CC2=C(C(=O)C(C(O2)C)O)C(=O)O1
inchi:
InChI=1S/C12H12O5/c1-3-4-7-5-8-9(12(15)17-7)11(14)10(13)6(2)16-8/h3-6,10,13H,1-2H3/b4-3+/t6-,10-/m0/s1


name: Daclatasvir
cas: 1009119-64-5
chebiid: CHEBI:82977
formula: C40H50N8O6
inchikey: FKRSSPOQAMALKA-CUPIEXAXSA-N
norman_susdat_id: NS00072904
pubchem_cid: 25154714
inchi:
InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1

smiles:
COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C


name: Idaverine
cas: 100927-13-7
chemspiderid: 8517380
dtxsid: DTXSID80881410
formula: C24H39N3O3
inchikey: FUWZBLSXACKFQX-IBGZPJMESA-N
norman_susdat_id: NS00000014
pubchem_cid: 10341921
smiles: CCN(CCCC(=O)N1CCC(CC1)C(=O)N(C)C)[C@@H](C)CC2=CC=C(C=C2)OC
inchi:
InChI=1S/C24H39N3O3/c1-6-26(19(2)18-20-9-11-22(30-5)12-10-20)15-7-8-23(28)27-16-13-21(14-17-27)24(29)25(3)4/h9-12,19,21H,6-8,13-18H2,1-5H3/t19-/m0/s1


name: {5-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl}methanol
cas: 1009298-09-2
chebiid: CHEBI:91329
formula: C25H31N5O4
inchikey: KVLFRAWTRWDEDF-IRXDYDNUSA-N
norman_susdat_id: NS00072625
pubchem_cid: 25262965
smiles: COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CO
inchi:
InChI=1S/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17-/m0/s1


name: AZD-2014
cas: 1009298-59-2
dtxsid: DTXSID20143584
formula: C25H30N6O3
inchikey: JUSFANSTBFGBAF-IRXDYDNUSA-N
norman_susdat_id: NS00072855
pubchem_cid: 25262792
smiles: CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1
inchi:
InChI=1S/C25H30N6O3/c1-16-14-33-11-9-30(16)23-20-7-8-21(18-5-4-6-19(13-18)24(32)26-3)27-22(20)28-25(29-23)31-10-12-34-15-17(31)2/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,26,32)/t16-,17-/m0/s1


name: 13-Docosenamide, N-octadecyl-, (13Z)-
cas: 10094-45-8
chemspiderid: 4941002
dtxsid: DTXSID20884445
formula: C40H79N1O1
inchikey: FUSNPOOETKRESL-ZPHPHTNESA-N
norman_susdat_id: NS00009805
pubchem_cid: 6436363
smiles: CCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCCC=C/CCCCCCCC
inchi:
InChI=1S/C40H79NO/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40(42)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-39H2,1-2H3,(H,41,42)/b19-17-


name: Ethyl 4-ethyl-4-octadecylmorpholinium sulphate
cas: 10096-64-7
formula: C24H50NO
inchikey: BYFUBPWVZUQUSN-UHFFFAOYSA-M
norman_susdat_id: NS00047300
pubchem_cid: 61469
smiles: O=S(=O)([O-])OCC.O1CC[N+](CC)(CC1)CCCCCCCCCCCCCCCCCC
inchi:
InChI=1/C24H50NO.C2H6O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(4-2)21-23-26-24-22-25;1-2-6-7(3,4)5/h3-24H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1


name: Urea, N,N''-(methylenedi-4,1-phenylene)bis[N',N'-dimethyl-
cas: 10097-09-3
chemspiderid: 267391
dtxsid: DTXSID2074611
formula: C19H24N4O2
inchikey: MOAPNXVHLARBNQ-UHFFFAOYSA-N
norman_susdat_id: NS00020458
pubchem_cid: 305607
smiles: CN(C)C(=O)NC1=CC=C(CC2=CC=C(NC(=O)N(C)C)C=C2)C=C1
inchi:
InChI=1S/C19H24N4O2/c1-22(2)18(24)20-16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)21-19(25)23(3)4/h5-12H,13H2,1-4H3,(H,20,24)(H,21,25)


name: Diethyl-4,4'-methylenebis(N-phenylcarbamate)
cas: 10097-16-2
chemspiderid: 74318
dtxsid: DTXSID10143598
formula: C19H22N2O4
inchikey: AXHTZVWDOXONQF-UHFFFAOYSA-N
norman_susdat_id: NS00023010
pubchem_cid: 82348
smiles: CCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCC)cc2)cc1
inchi:
InChI=1S/C19H22N2O4/c1-3-24-18(22)20-16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)21-19(23)25-4-2/h5-12H,3-4,13H2,1-2H3,(H,20,22)(H,21,23)


name: Tetrahydropalmatine
cas: 10097-84-4
chebiid: CHEBI:16563
dtxsid: DTXSID20864207
formula: C21H25NO4
inchikey: AEQDJSLRWYMAQI-KRWDZBQOSA-N
norman_susdat_id: NS00071603
pubchem_cid: 72301
smiles: COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2
inchi:
InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1


name: ovatoxin-a
cas: 1009813-91-5
dtxsid: DTXSID90880111
formula: C129H223N3O52
inchikey: RZASWFCAHPACCD-FAXBYDSISA-N
norman_susdat_id: NS00075615
inchi:
InChI=1/C129H223N3O52/c1-64(29-34-84(144)114(162)107(155)70(7)49-98-116(164)120(168)115(163)96(179-98)38-36-78(138)85(145)53-75-52-76-55-97(176-75)94(175-76)40-39-93-86(146)54-77(63-130)177-93)23-20-28-81(141)109(157)79(139)25-18-13-15-24-72(135)50-99-117(165)121(169)118(166)100(180-99)51-73(136)33-37-95-113(161)89(149)58-101(178-95)111(159)83(143)35-32-71(134)31-30-67(4)92(152)62-129(174)125(172)91(151)59-103(182-129)112(160)82(142)27-16-10-9-11-19-42-128-61-66(3)60-127(8,184-128)104(183-128)46-65(2)22-14-12-17-26-80(140)110(158)87(147)56-90(150)124-123(171)122(170)119(167)102(181-124)57-88(148)106(154)68(5)47-74(137)48-69(6)108(156)126(173)132-44-41-105(153)131-43-21-45-133/h13,15,18,20,23-24,30-31,36,38,41,44,47,65-67,69-104,106-125,133-152,154-172,174H,1,9-12,14,16-17,19,21-22,25-29,32-35,37,39-40,42-43,45-46,48-63,130H2,2-8H3,(H,131,153)(H,132,173)/b18-13+,23-20-,24-15-,31-30+,38-36-,44-41+,68-47+/t65-,66+,67+,69-,70-,71-,72-,73+,74+,75+,76-,77+,78-,79-,80-,81-,82+,83-,84+,85-,86-,87-,88-,89-,90+,91-,92+,93-,94-,95-,96-,97+,98-,99+,100-,101+,102-,103+,104-,106-,107-,108+,109+,110+,111+,112+,113+,114-,115-,116+,117+,118-,119+,120+,121-,122-,123+,124-,125-,127-,128+,129+/s2

smiles:
[H][C@]1(C[C@@H](O)[C@H](O)[C@@H](CC[C@H](O)C[C@H]2O[C@@H](C[C@H](O)C=C/C=C/C[C@@H](O)[C@H](O)[C@H](O)CC=C/C(=C)CC[C@H](O)[C@@H](O)[C@H](O)[C@H](C)C[C@H]3O[C@H](C=C/[C@@H](O)[C@H](O)C[C@@H]4C[C@@H]5C[C@H](O4)[C@@H](CC[C@H]4O[C@H](CN)C[C@H]4O)O5)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)O1)[C@@H](O)[C@H](O)CC[C@H](O)C=C[C@H](C)[C@@H](O)C[C@]1(O)O[C@@]([H])(C[C@@H](O)[C@H]1O)[C@@H](O)[C@@H](O)CCCCCCC[C@@]12C[C@@H](C)C[C@@](C)(O1)[C@@H](C[C@H](C)CCCCC[C@@H](O)[C@H](O)[C@H](O)C[C@H](O)[C@@]1([H])O[C@H](C[C@@H](O)[C@H](O)C(C)=C[C@H](O)C[C@@H](C)[C@H](O)C(=O)NC=CC(=O)NCCCO)[C@H](O)[C@@H](O)[C@@H]1O)O2


name: Levofloxacin
cas: 100986-85-4
chebiid: CHEBI:63598
chemspiderid: 131410
dtxsid: DTXSID0041060
formula: C18H20F1N3O4
inchikey: GSDSWSVVBLHKDQ-JTQLQIEISA-N
norman_susdat_id: NS00010154
pubchem_cid: 6956357
smiles: C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O
inchi:
InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1


name: d-Levofloxacin
cas: 100986-86-5
dtxsid: DTXSID1058715
formula: C18H20FN3O4
inchikey: GSDSWSVVBLHKDQ-SNVBAGLBSA-N
norman_susdat_id: NS00076204
smiles: C[C@@H]1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2N1C=C(C(O)=O)C3=O
inchi:
InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m1/s1


name: 1-[(7-Amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl]pyridin-1-ium iodide
cas: 100988-63-4
chemspiderid: 54250
dtxsid: DTXSID60275651
formula: C13H14N3O3S1
inchikey: SZYIIYPUOUTNDY-UHFFFAOYSA-N
norman_susdat_id: NS00023011
pubchem_cid: 60170
smiles: [I-].NC1C2SCC(C[N+]3=CC=CC=C3)=C(N2C1=O)C(O)=O
inchi:
InChI=1S/C13H13N3O3S/c14-9-11(17)16-10(13(18)19)8(7-20-12(9)16)6-15-4-2-1-3-5-15/h1-5,9,12H,6-7,14H2/p+1/t9-,12-/m0/s1


name: Guanidine, N,N',N''-triphenyl-
cas: 101-01-9
chemspiderid: 7258
dtxsid: DTXSID2059223
formula: C19H17N3
inchikey: FUPAJKKAHDLPAZ-UHFFFAOYSA-N
norman_susdat_id: NS00021438
pubchem_cid: 7539
smiles: N(C(=Nc1ccccc1)Nc1ccccc1)c1ccccc1
inchi:
InChI=1S/C19H17N3/c1-4-10-16(11-5-1)20-19(21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H,(H2,20,21,22)


name: Diperodon
cas: 101-08-6
chemspiderid: 180953
dtxsid: DTXSID1047865
formula: C22H27N3O4
inchikey: YUGZHQHSNYIFLG-UHFFFAOYNA-N
norman_susdat_id: NS00023020
pubchem_cid: NA
smiles: [Cl-].O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1.[H+]
inchi:
InChI=1S/C22H27N3O4/c26-21(23-18-10-4-1-5-11-18)28-17-20(16-25-14-8-3-9-15-25)29-22(27)24-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,23,26)(H,24,27)/t20-/m0/s1


name: 3-((Ethylphenylamino)methyl)benzenesulfonic acid
cas: 101-11-1
chemspiderid: 60222
dtxsid: DTXSID5029136
formula: C15H17N1O3S1
inchikey: BQGRVFPPZJPWPB-UHFFFAOYSA-N
norman_susdat_id: NS00020249
pubchem_cid: 66858
smiles: CCN(Cc1cccc(c1)S(=O)(=O)O)c1ccccc1
inchi:
InChI=1S/C15H17NO3S/c1-2-16(14-8-4-3-5-9-14)12-13-7-6-10-15(11-13)20(17,18)19/h3-11H,2,12H2,1H3,(H,17,18,19)


name: Hyoscyamine
cas: 101-31-5
chebiid: CHEBI:17486
chemspiderid: 10246417
dtxsid: DTXSID80889335
formula: C17H23NO3
inchikey: RKUNBYITZUJHSG-FXUDXRNXSA-N
norman_susdat_id: NS00066992
smiles: CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)[C@H](CO)c3ccccc3
inchi:
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1


name: 9-Octadecenoic acid, 12-(acetyloxy)-, 1,2,3-propanetriyl ester, (9Z,9'Z,9''Z,12R,12'R,12''R)-
cas: 101-34-8
chemspiderid: 4575517
dtxsid: DTXSID0026674
formula: C63H110O12
inchikey: RIXCYAQOGLLEIU-OTDRRXFESA-N
norman_susdat_id: NS00013709
pubchem_cid: 5462724
inchi:
InChI=1S/C63H110O12/c1-7-10-13-34-43-57(72-54(4)64)46-37-28-22-16-19-25-31-40-49-61(67)70-52-60(75-63(69)51-42-33-27-21-18-24-30-39-48-59(74-56(6)66)45-36-15-12-9-3)53-71-62(68)50-41-32-26-20-17-23-29-38-47-58(73-55(5)65)44-35-14-11-8-2/h28-30,37-39,57-60H,7-27,31-36,40-53H2,1-6H3/b37-28+,38-29+,39-30+

smiles:
CCCCCCC(C/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC(CCCCCC)OC(C)=O)OC(=O)CCCCCCCC=CCC(CCCCCC)OC(C)=O)OC(C)=O


name: 2-[benzyl(1-methyl-2-phenoxyethyl)amino]ethanol
cas: 101-45-1
dtxsid: DTXSID20905881
formula: C18H23NO2
inchikey: LYNJRXJVOBYDCM-UHFFFAOYSA-N
norman_susdat_id: NS00041521
pubchem_cid: 101573
smiles: OCCN(CC=1C=CC=CC1)C(C)COC=2C=CC=CC2
inchi:
InChI=1/C18H23NO2/c1-16(15-21-18-10-6-3-7-11-18)19(12-13-20)14-17-8-4-2-5-9-17/h2-11,16,20H,12-15H2,1H3


name: 4-aminoazobenzene-3,4'-disulphonic acid
cas: 101-50-8
formula: C12H11N3O6S2
inchikey: DCYBHNIOTZBCFS-UHFFFAOYSA-N
norman_susdat_id: NS00079097
smiles: Nc1ccc(cc1S(=O)(=O)O)N=Nc2ccc(cc2)S(=O)(=O)O
inchi:
InChI=1/C12H11N3O6S2/c13-11-6-3-9(7-12(11)23(19,20)21)15-14-8-1-4-10(5-2-8)22(16,17)18/h1-7H,13H2,(H,16,17,18)(H,19,20,21)


name: 21H,23H-porphine
cas: 101-60-0
dtxsid: DTXSID6059235
formula: C20H20N4
inchikey: AJYZYPAMLMSWHG-UHFFFAOYSA-N
norman_susdat_id: NS00041171
pubchem_cid: 5481287
smiles: N=1C=2C=CC1C=C3N=C(C=C3)C=C4N=C(C=C4)C=C5N=C(C=C5)C2
inchi:
InChI=1/C20H12N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-12H


name: Diphenyl (methylenedi-4,1-phenylene)-dicarbamate
cas: 101-65-5
dtxsid: DTXSID90861708
formula: C27H22N2O4
inchikey: LKYATCXVAUHHMS-UHFFFAOYSA-N
norman_susdat_id: NS00041333
pubchem_cid: 66870
smiles: O=C(OC=1C=CC=CC1)NC2=CC=C(C=C2)CC3=CC=C(C=C3)NC(=O)OC=4C=CC=CC4
inchi:
InChI=1/C27H22N2O4/c30-26(32-24-7-3-1-4-8-24)28-22-15-11-20(12-16-22)19-21-13-17-23(18-14-21)29-27(31)33-25-9-5-2-6-10-25/h1-18H,19H2,(H,28,30)(H,29,31)


name: 4,4'-Dioctyldiphenylamine
cas: 101-67-7
chebiid: CHEBI:88866
chemspiderid: 7288
dtxsid: DTXSID3025170
formula: C28H43N1
inchikey: QAPVYZRWKDXNDK-UHFFFAOYSA-N
norman_susdat_id: NS00019544
pubchem_cid: 7569
smiles: CCCCCCCCc1ccc(Nc2ccc(CCCCCCCC)cc2)cc1
inchi:
InChI=1S/C28H43N/c1-3-5-7-9-11-13-15-25-17-21-27(22-18-25)29-28-23-19-26(20-24-28)16-14-12-10-8-6-4-2/h17-24,29H,3-16H2,1-2H3


name: N-Cyclohexyl-N'-phenyl-4-phenylenediamine
cas: 101-87-1
chemspiderid: 83143
dtxsid: DTXSID2051508
formula: C18H22N2
inchikey: ZRMMVODKVLXCBB-UHFFFAOYSA-N
norman_susdat_id: NS00020911
pubchem_cid: 92093
smiles: C1CCC(CC1)Nc1ccc(Nc2ccccc2)cc1
inchi:
InChI=1S/C18H22N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1,3-4,7-8,11-14,16,19-20H,2,5-6,9-10H2


name: 2-methyl-4-(o-tolylazo)benzenediazonium hydrogen sulphate
cas: 101-89-3
formula: C14H13N4.HO4S
inchikey: PPTXFSQSISUDAU-UHFFFAOYSA-M
norman_susdat_id: NS00078938
smiles: [H+].[O-]S([O-])(=O)=O.Cc2cc(N=Nc1ccccc1C)ccc2[N+]#N
inchi:
InChI=1/C14H13N4.H2O4S.H2/c1-10-5-3-4-6-14(10)18-17-12-7-8-13(16-15)11(2)9-12;1-5(2,3)4;/h3-9H,1-2H3;(H2,1,2,3,4);1H/q+1;;+1/p-2


name: Phenacaine
cas: 101-93-9
chebiid: CHEBI:135260
chemspiderid: 7307
dtxsid: DTXSID0046062
formula: C18H22N2O2
inchikey: QXDAEKSDNVPFJG-UHFFFAOYSA-N
norman_susdat_id: NS00005484
pubchem_cid: 7588
smiles: CCOc1ccc(NC(C)=Nc2ccc(OCC)cc2)cc1
inchi:
InChI=1S/C18H22N2O2/c1-4-21-17-10-6-15(7-11-17)19-14(3)20-16-8-12-18(13-9-16)22-5-2/h6-13H,4-5H2,1-3H3,(H,19,20)


name: Acrinathrin
cas: 101007-06-1
chebiid: CHEBI:39091
chemspiderid: 4941233
dtxsid: DTXSID3041584
formula: C26H21F6N1O5
inchikey: YLFSVIMMRPNPFK-WEQBUNFVSA-N
norman_susdat_id: NS00009348
pubchem_cid: 6436606
smiles: CC1(C)[C@@H](C=C/C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1
inchi:
InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1


name: Antroquinonol
cas: 1010081-09-0
chebiid: CHEBI:65415
formula: C24H38O4
inchikey: LJTSIMVOOOLKOL-FNRDIUJOSA-N
norman_susdat_id: NS00073042
pubchem_cid: 24875259
smiles: COC1=C(OC)[C@H](O)[C@H](C/C=C(C)CC/C=C(C)CCC=C(C)C)[C@@H](C)C1=O
inchi:
InChI=1S/C24H38O4/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-20-19(5)21(25)23(27-6)24(28-7)22(20)26/h10,12,14,19-20,22,26H,8-9,11,13,15H2,1-7H3/b17-12+,18-14+/t19-,20-,22-/m1/s1


name: Strontium D-gluconate (1:2)
cas: 10101-21-0
formula: C6H12O7.1/2Sr
inchikey: BLAKRIPHNURJMH-SYAJEJNSSA-L
norman_susdat_id: NS00082069
inchi:
InChI=1/2C6H12O7.Sr.2H/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;/h2*2-5,7-11H,1H2,(H,12,13);;;/q;;+2;;/p-2/r2C6H12O7.H2Sr/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);1H2/q;;+2/p-2

smiles:
[SrH2].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]


cas: 101012-79-7
dtxsid: DTXSID10905895
formula: C31H54N2
inchikey: VKJSOXIMYQSXHJ-UHFFFAOYSA-N
norman_susdat_id: NS00066014
pubchem_cid: 113583
smiles: C1=C(N2CCC(CC2)CCCC3CCN(C4=CC(C)(C)CC(C)C4)CC3)CC(C)(C)CC1C
name:
1-(3,3,5-trimethyl-1-cyclohexen-1-yl)-4-[3-[1-(3,5,5-trimethyl-1-cyclohexen-1-yl)-4-piperidyl]propyl]piperidine

inchi:
InChI=1/C31H54N2/c1-24-18-28(22-30(3,4)20-24)32-14-10-26(11-15-32)8-7-9-27-12-16-33(17-13-27)29-19-25(2)21-31(5,6)23-29/h18,23-27H,7-17,19-22H2,1-6H3


name: 2,2'-dithiobis[5-(1,1-dimethylethyl)phenol]
cas: 101012-80-0
dtxsid: DTXSID70905896
formula: C20H26O2S2
inchikey: IIODSQVVTNEMIN-UHFFFAOYSA-N
norman_susdat_id: NS00066434
pubchem_cid: 21119050
smiles: OC1=CC(=CC=C1SSC2=CC=C(C=C2O)C(C)(C)C)C(C)(C)C
inchi:
InChI=1/C20H26O2S2/c1-19(2,3)13-7-9-17(15(21)11-13)23-24-18-10-8-14(12-16(18)22)20(4,5)6/h7-12,21-22H,1-6H3


name: Bis(2-oxo-2-phenylethyl) phthalate
cas: 101012-82-2
chemspiderid: 101781
dtxsid: DTXSID00143663
formula: C24H18O6
inchikey: NPANDGNGISFWCV-UHFFFAOYSA-N
norman_susdat_id: NS00023014
pubchem_cid: 113585
smiles: O=C(COC(=O)c1ccccc1C(=O)OCC(=O)c1ccccc1)c1ccccc1
inchi:
InChI=1S/C24H18O6/c25-21(17-9-3-1-4-10-17)15-29-23(27)19-13-7-8-14-20(19)24(28)30-16-22(26)18-11-5-2-6-12-18/h1-14H,15-16H2


name: Octadecanoic acid, cadmium salt, basic
cas: 101012-93-5
formula: -
inchikey: VDSLROUKNYLMKU-UHFFFAOYSA-M
norman_susdat_id: NS00093239
smiles: [Cd+2].CCCCCCCCCCCCCCCCCC(=O)[O-]
inchi:
InChI=1/C18H36O2.Cd/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20);/q;+2/p-1


name: Octadecanoic acid, 12-hydroxy-, cadmium salt, basic
cas: 101012-94-6
formula: -
inchikey: SLROUFRRDRFYMW-UHFFFAOYSA-M
norman_susdat_id: NS00093404
smiles: [Cd+2].CCCCCCC(O)CCCCCCCCCCC(=O)[O-]
inchi:
InChI=1/C18H36O3.Cd/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h17,19H,2-16H2,1H3,(H,20,21);/q;+2/p-1


name: Octadecanoic acid, 12-hydroxy-, barium salt, basic
cas: 101012-95-7
formula: -
inchikey: DTGDCBISOWDSOO-UHFFFAOYSA-M
norman_susdat_id: NS00093240
smiles: [Ba+2].CCCCCCC(O)CCCCCCCCCCC(=O)[O-]
inchi:
InChI=1/C18H36O3.Ba/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h17,19H,2-16H2,1H3,(H,20,21);/q;+2/p-1


name: 1-Tridecanamine, N-tridecyl-
cas: 101012-97-9
chemspiderid: 20842
dtxsid: DTXSID4064056
formula: C26H55N1
inchikey: PZFYOFFTIYJCEW-UHFFFAOYSA-N
norman_susdat_id: NS00004350
pubchem_cid: 22200
smiles: CCCCCCCCCCCCCNCCCCCCCCCCCCC
inchi:
InChI=1S/C26H55N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h27H,3-26H2,1-2H3


cas: 1010121-89-7
norman_susdat_id: NS00112938
name:
poly(3-​nonyl-​1,1-​dioxo-​1-​thiopropane-​1,3-​diyl)-​block-​poly(x-​oleyl-​7-​hydroxy-​1,5-​diiminooctane-​1,8-​diyl), process mixture with x=1 and/or 5, neutralised with dodecylbenzenesulfonic acid


name: S-Adenosyl-L-Methionine
cas: 101020-79-5
chebiid: CHEBI:142093
dtxsid: DTXSID50860318
formula: C15H23N6O5S
inchikey: MEFKEPWMEQBLKI-TYYLHDHTSA-O
norman_susdat_id: NS00069863
smiles: C[S@+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
inchi:
InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27+/m0/s1


name: Oleic acid, compound with triethylamine
cas: 10103-17-0
formula: C18H34O2.C6H15N
inchikey: GCVIWLTVOFILLW-KVVVOXFISA-N
norman_susdat_id: NS00082932
smiles: CCCCCCCC\C=C/CCCCCCCC(=O)O.CCN(CC)CC
inchi:
InChI=1/C18H34O2.C6H15N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-7(5-2)6-3/h9-10H,2-8,11-17H2,1H3,(H,19,20);4-6H2,1-3H3


name: 6,15-Dihydroanthrazine-5,9,14,18-tetrol
cas: 101033-42-5
chemspiderid: 101782
dtxsid: DTXSID70143695
formula: C28H18N2O4
inchikey: JAVBSDHJVCQIGG-UHFFFAOYSA-N
norman_susdat_id: NS00023015
pubchem_cid: 113587
smiles: OC1=C2C=CC3=C(NC4=C(N3)C3=C(O)C5=CC=CC=C5C(O)=C3C=C4)C2=C(O)C2=CC=CC=C12
inchi:
InChI=1S/C28H18N2O4/c31-25-13-5-1-3-7-15(13)27(33)21-17(25)9-11-19-23(21)29-20-12-10-18-22(24(20)30-19)28(34)16-8-4-2-6-14(16)26(18)32/h1-12,29-34H


cas: 1010396-29-8
formula: C18H13ClF4N2O3
inchikey: SSFVOEAXHZGTRJ-KRWDZBQOSA-N
norman_susdat_id: NS00072351
pubchem_cid: 24892822
smiles: C[C@](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
name:
(2s)-3-(4-chloro-3-fluorophenoxy)-n-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

inchi:
InChI=1S/C18H13ClF4N2O3/c1-17(27,9-28-12-4-5-14(19)15(20)7-12)16(26)25-11-3-2-10(8-24)13(6-11)18(21,22)23/h2-7,27H,9H2,1H3,(H,25,26)/t17-/m0/s1


name: 1-{[3,5-bis(2-methoxyethoxy)phenyl]methyl}-3-(4-tert-butylphenyl)-1h-indole-2-carboxylic acid
cas: 1010412-80-2
formula: C32H37NO6
inchikey: OIDYMQICWGYEDR-UHFFFAOYSA-N
norman_susdat_id: NS00073414
pubchem_cid: 24946920
smiles: COCCOc1cc(Cn2c(C(=O)O)c(-c3ccc(C(C)(C)C)cc3)c3ccccc32)cc(OCCOC)c1
inchi:
InChI=1S/C32H37NO6/c1-32(2,3)24-12-10-23(11-13-24)29-27-8-6-7-9-28(27)33(30(29)31(34)35)21-22-18-25(38-16-14-36-4)20-26(19-22)39-17-15-37-5/h6-13,18-20H,14-17,21H2,1-5H3,(H,34,35)


name: Microcystin LR
cas: 101043-37-2
chemspiderid: 19692240
dtxsid: DTXSID3031654
formula: C49H74N10O12
inchikey: ZYZCGGRZINLQBL-UHFFFAOYSA-N
norman_susdat_id: NS00008329
pubchem_cid: 3595220
inchi:
InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)

smiles:
COC(Cc1ccccc1)C(C)C=C(C)C=CC1NC(=O)C(CCCN=C(N)N)NC(=O)C(C)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(=C)N(C)C(=O)CCC(NC(=O)C1C)C(O)=O)C(O)=O


name: 17-a,21-dihydroxy-16-a-methylpregna-1,4,9(11)-triene-3,20-dione 21-acetate
cas: 10106-41-9
formula: C24H30O5
inchikey: AAPZMQVULRVUEU-PYAFTSMNSA-N
norman_susdat_id: NS00080781
smiles: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)COC(=O)C
inchi:
InChI=1/C24H30O5/c1-14-11-20-18-6-5-16-12-17(26)7-9-22(16,3)19(18)8-10-23(20,4)24(14,28)21(27)13-29-15(2)25/h7-9,12,14,18,20,28H,5-6,10-11,13H2,1-4H3


cas: 101061-04-5
dtxsid: DTXSID30882997
norman_susdat_id: NS00109981
name:
2-Propenoic acid, 2-methyl-, 2,2,3,3,3-pentafluoro-1-(pentafluoroethyl)-1-(trifluoromethyl)propyl ester, homopolymer


name: Microcystin YR
cas: 101064-48-6
chemspiderid: 34560899
dtxsid: DTXSID00880086
formula: C52H72N10O13
inchikey: OWHASZQTEFAUJC-UHFFFAOYSA-N
norman_susdat_id: NS00009339
pubchem_cid: 91976310
inchi:
InChI=1S/C52H72N10O13/c1-28(25-29(2)41(75-8)27-34-13-10-9-11-14-34)16-21-37-30(3)44(65)59-39(50(71)72)22-23-42(64)62(7)33(6)47(68)56-32(5)46(67)60-40(26-35-17-19-36(63)20-18-35)49(70)61-43(51(73)74)31(4)45(66)58-38(48(69)57-37)15-12-24-55-52(53)54/h9-11,13-14,16-21,25,29-32,37-41,43,63H,6,12,15,22-24,26-27H2,1-5,7-8H3,(H,56,68)(H,57,69)(H,58,66)(H,59,65)(H,60,67)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)

smiles:
COC(Cc1ccccc1)C(C)C=C(C)C=CC1NC(=O)C(CCCN=C(N)N)NC(=O)C(C)C(NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(=C)N(C)C(=O)CCC(NC(=O)C1C)C(O)=O)C(O)=O


name: 2-{2-[2-(2-Hydroxyethoxy)ethoxy]ethoxy}ethyl dodecanoate
cas: 10108-24-4
chemspiderid: 14433020
dtxsid: DTXSID70581659
formula: C20H40O6
inchikey: DYQXMFHEZICODL-UHFFFAOYSA-N
norman_susdat_id: NS00017713
pubchem_cid: 16063802
smiles: CCCCCCCCCCCC(=O)OCCOCCOCCOCCO
inchi:
InChI=1S/C20H40O6/c1-2-3-4-5-6-7-8-9-10-11-20(22)26-19-18-25-17-16-24-15-14-23-13-12-21/h21H,2-19H2,1H3


name: PEG-4 OLEATE
cas: 10108-25-5
chemspiderid: 4942252
formula: C26H50O6
inchikey: YFBRYDITTBYWAL-KTKRTIGZSA-N
norman_susdat_id: NS00013954
pubchem_cid: 6437724
smiles: CCCCCCCCC=C/CCCCCCCC(=O)OCCOCCOCCOCCO
inchi:
InChI=1S/C26H50O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(28)32-25-24-31-23-22-30-21-20-29-19-18-27/h9-10,27H,2-8,11-25H2,1H3/b10-9-


name: Dimethylditetradecylammonium chloride
cas: 10108-91-5
formula: C30H64N.Cl
inchikey: RSHHCURRBLAGFA-UHFFFAOYSA-M
norman_susdat_id: NS00080782
smiles: [Cl-].CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCC
inchi:
InChI=1/C30H64N.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31(3,4)30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-30H2,1-4H3;1H/q+1;/p-1


name: 2,5-Dianilinoterephthalic acid
cas: 10109-95-2
chemspiderid: 74321
dtxsid: DTXSID7064948
formula: C20H16N2O4
inchikey: ZJQZWNLKRBUEKX-UHFFFAOYSA-N
norman_susdat_id: NS00002789
pubchem_cid: 82351
smiles: OC(=O)c1cc(Nc2ccccc2)c(cc1Nc1ccccc1)C(O)=O
inchi:
InChI=1S/C20H16N2O4/c23-19(24)15-12-18(22-14-9-5-2-6-10-14)16(20(25)26)11-17(15)21-13-7-3-1-4-8-13/h1-12,21-22H,(H,23,24)(H,25,26)


cas: 10110-15-3
chemspiderid: 74322
dtxsid: DTXSID2064949
formula: C23H21N3O6
inchikey: PUBJEJTZWACRIX-UHFFFAOYSA-N
norman_susdat_id: NS00023023
pubchem_cid: 82352
smiles: CCCCOC(=O)CCn1c(=O)c2c(N)c3c(c(N)c2c1=O)c(=O)c1ccccc1c3=O
name:
2H-Naphth[2,3-f]isoindole-2-propanoic acid, 4,11-diamino-1,3,5,10-tetrahydro-1,3,5,10-tetraoxo-, butyl ester

inchi:
InChI=1S/C23H21N3O6/c1-2-3-10-32-13(27)8-9-26-22(30)16-17(23(26)31)19(25)15-14(18(16)24)20(28)11-6-4-5-7-12(11)21(15)29/h4-7H,2-3,8-10,24-25H2,1H3


name: Propanenitrile, 3-[2-[(1-amino-9,10-dihydro-4-hydroxy-9,10-dioxo-2-anthracenyl)oxy]ethoxy]-
cas: 10110-24-4
chemspiderid: 74323
dtxsid: DTXSID1064950
formula: C19H16N2O5
inchikey: RTKVEWJRBWDVRC-UHFFFAOYSA-N
norman_susdat_id: NS00023024
pubchem_cid: 82353
smiles: Nc1c(OCCOCCC#N)cc(O)c2c1C(=O)c1c(cccc1)C2=O
inchi:
InChI=1S/C19H16N2O5/c20-6-3-7-25-8-9-26-14-10-13(22)15-16(17(14)21)19(24)12-5-2-1-4-11(12)18(15)23/h1-2,4-5,10,22H,3,7-9,21H2


name: Diacetoxydibenzylstannane
cas: 10113-34-5
dtxsid: DTXSID80143747
formula: C18H20O4Sn
inchikey: DSNVDMXSHOQBIH-UHFFFAOYSA-L
norman_susdat_id: NS00044647
pubchem_cid: NA
smiles: O=C(O[Sn](OC(=O)C)(CC=1C=CC=CC1)CC=2C=CC=CC2)C
inchi:
InChI=1/2C7H7.2C2H4O2.Sn/c2*1-7-5-3-2-4-6-7;2*1-2(3)4;/h2*2-6H,1H2;2*1H3,(H,3,4);/q;;;;+2/p-2/rC18H20O4Sn/c1-15(19)21-23(22-16(2)20,13-17-9-5-3-6-10-17)14-18-11-7-4-8-12-18/h3-12H,13-14H2,1-2H3


cas: 10114-24-6
dtxsid: DTXSID90889528
formula: C39H30N6O13S3
inchikey: CNYSXZSGKHOFQU-UHFFFAOYSA-K
norman_susdat_id: NS00043575
pubchem_cid: NA
name:
Trisodium 7-[[[[6-[(o-anisyl)azo]-5-hydroxy-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-4-hydroxy-3-[(6-sulphonato-2-naphthyl)azo]naphthalene-2-sulphonate

inchi:
InChI=1/C39H30N6O13S3.3Na/c1-58-32-5-3-2-4-23(32)20-40-44-35-33(60(52,53)54)18-24-15-26(9-12-30(24)37(35)46)41-39(48)42-27-10-13-31-25(16-27)19-34(61(55,56)57)36(38(31)47)45-43-28-8-6-22-17-29(59(49,50)51)11-7-21(22)14-28;;;/h2-19,46-47H,20H2,1H3,(H2,41,42,48)(H,49,50,51)(H,52,53,54)(H,55,56,57);;;/q;3*+1/p-3

smiles:
[Na+].[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC=3C=CC4=CC(=CC=C4C3)S(=O)(=O)[O-])C2O)S(=O)(=O)[O-])NC=5C=CC=6C(C5)=CC(=C(N=NCC=7C=CC=CC7OC)C6O)S(=O)(=O)[O-]


name: 2(1H)-Quinolinone, 4-hydroxy-1-methyl-3-[(4-nitrophenyl)azo]-
cas: 10114-46-2
chemspiderid: 7850412
dtxsid: DTXSID6064951
formula: C16H12N4O4
inchikey: LIXFTPSDEROCQY-UHFFFAOYSA-N
norman_susdat_id: NS00023029
pubchem_cid: NA
smiles: CN1C(=O)/C(=NNc2ccc(cc2)[N+](=O)[O-])/C(=O)c2ccccc12
inchi:
InChI=1S/C16H12N4O4/c1-19-13-5-3-2-4-12(13)15(21)14(16(19)22)18-17-10-6-8-11(9-7-10)20(23)24/h2-9,17H,1H3/b18-14-


name: Disodium 2,2'-(azodi-p-phenylene)bis[6-methylbenzothiazole-7-sulphonate]
cas: 10114-47-3
formula: C28H20N4O6S4.2Na
inchikey: GRUAQEWEHJNSDG-UHFFFAOYSA-L
norman_susdat_id: NS00081037
smiles: Cc1ccc2nc(sc2c1S(=O)(=O)O[Na])c3ccc(cc3)N=Nc4ccc(cc4)c5nc6ccc(C)c(c6s5)S(=O)(=O)O[Na]
inchi:
InChI=1/C28H20N4O6S4.2Na/c1-15-3-13-21-23(25(15)41(33,34)35)39-27(29-21)17-5-9-19(10-6-17)31-32-20-11-7-18(8-12-20)28-30-22-14-4-16(2)26(24(22)40-28)42(36,37)38;;/h3-14H,1-2H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2/rC28H18N4Na2O6S4/c1-15-3-13-21-23(25(15)43(35,36)39-33)41-27(29-21)17-5-9-19(10-6-17)31-32-20-11-7-18(8-12-20)28-30-22-14-4-16(2)26(24(22)42-28)44(37,38)40-34/h3-14H,1-2H3


name: 4-hydroxy-1-methyl-3-[(2-nitrophenyl)azo]-2-quinolone
cas: 10114-48-4
formula: C16H13N4O4
inchikey: BUJQHRIAICVCEJ-UHFFFAOYSA-N
norman_susdat_id: NS00044649
pubchem_cid: 135666418
smiles: O=C1C(N=NC=2C=CC=CC2[N+](=O)[O-])=C(O)C=3C=CC=CC3N1C
inchi:
InChI=1/C16H12N4O4/c1-19-12-8-4-2-6-10(12)15(21)14(16(19)22)18-17-11-7-3-5-9-13(11)20(23)24/h2-9,21H,1H3


name: 1,5-Bis((3-methylphenyl)amino)anthraquinone
cas: 10114-49-5
chemspiderid: 74327
dtxsid: DTXSID00143749
formula: C28H22N2O2
inchikey: CKBFYMOTEJMJTP-UHFFFAOYSA-N
norman_susdat_id: NS00023030
pubchem_cid: 82359
smiles: Cc1cccc(Nc2cccc3c2C(=O)c2cccc(Nc4cc(C)ccc4)c2C3=O)c1
inchi:
InChI=1S/C28H22N2O2/c1-17-7-3-9-19(15-17)29-23-13-5-11-21-25(23)27(31)22-12-6-14-24(26(22)28(21)32)30-20-10-4-8-18(2)16-20/h3-16,29-30H,1-2H3


name: C.I. Basic Brown 1, dihydrochloride
cas: 10114-58-6
chemspiderid: 17215771
dtxsid: DTXSID5024558
formula: C18H18N8
inchikey: MCZVRBLCRZWFJH-NHBWHGFPSA-N
norman_susdat_id: NS00020133
pubchem_cid: NA
smiles: [Cl-].[Cl-].Nc1cc(N)c(cc1)N=Nc1cc(ccc1)N=Nc1ccc(N)cc1N.[H+].[H+]
inchi:
InChI=1S/C18H18N8/c19-11-4-6-17(15(21)8-11)25-23-13-2-1-3-14(10-13)24-26-18-7-5-12(20)9-16(18)22/h1-10H,19-22H2/b25-23+,26-24?


name: 2,11-diethoxybisbenzimidazo[2,1-b:2',1'-i]benzo[lmn][3,8]phenanthroline-8,17-dione
cas: 10114-60-0
dtxsid: DTXSID10143750
formula: C30H20N4O4
inchikey: RLDUKJRGIPDRQS-UHFFFAOYSA-N
norman_susdat_id: NS00044142
pubchem_cid: 82361
smiles: O=C1C2=CC=C3C4=NC=5C=CC(OCC)=CC5N4C(=O)C=6C=CC(C7=NC8=CC=C(OCC)C=C8N17)=C2C63
inchi:
InChI=1/C30H20N4O4/c1-3-37-15-5-11-21-23(13-15)33-27(31-21)17-7-10-20-26-18(8-9-19(25(17)26)29(33)35)28-32-22-12-6-16(38-4-2)14-24(22)34(28)30(20)36/h5-14H,3-4H2,1-2H3


name: Disodium 3,3'-[carbonylbis[imino(3-methoxy-4,1-phenylene)azo]]bis[benzenesulphonate]
cas: 10114-86-0
formula: C27H24N6O9S2.2Na
inchikey: MFZGSFUTGDGCSC-UHFFFAOYSA-L
norman_susdat_id: NS00080843
smiles: [Na+].[Na+].COc3cc(ccc3NC(=O)Nc2ccc(N=Nc1cccc(c1)S([O-])(=O)=O)cc2OC)N=Nc4cccc(c4)S([O-])(=O)=O
inchi:
InChI=1/C27H24N6O9S2.2Na/c1-41-25-15-19(32-30-17-5-3-7-21(13-17)43(35,36)37)9-11-23(25)28-27(34)29-24-12-10-20(16-26(24)42-2)33-31-18-6-4-8-22(14-18)44(38,39)40;;/h3-16H,1-2H3,(H2,28,29,34)(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2


cas: 101140-06-1
formula: C30H18O10
inchikey: IQAMTZLKUHMPPE-UHFFFAOYSA-N
norman_susdat_id: NS00097322
smiles: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O
name:
3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

inchi:
InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)22-12-21(37)24-19(35)11-20(36)26(30(24)39-22)27-28(38)25-18(34)9-17(33)10-23(25)40-29(27)14-3-7-16(32)8-4-14/h1-12,31-36H


name: Glucolepidiin
cas: 101144-39-2
chemspiderid: 570923
dtxsid: DTXSID10349639
formula: C9H17NO9S2
inchikey: ZPFWVYNZDHOONR-GXHGQEQLSA-N
norman_susdat_id: NS00094638
pubchem_cid: 656547
smiles: CCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS(O)(=O)=O
inchi:
InChI=1S/C9H17NO9S2/c1-2-5(10-19-21(15,16)17)20-9-8(14)7(13)6(12)4(3-11)18-9/h4,6-9,11-14H,2-3H2,1H3,(H,15,16,17)/t4-,6-,7+,8-,9+/m1/s1


name: Sodium 4-[[4-[(2,4-diaminophenyl)azo]naphthyl]azo]naphthalene-1-sulphonate
cas: 10115-25-0
dtxsid: DTXSID00884307
formula: C26H20N6O3S
inchikey: REXKKXDFCFPBRE-UHFFFAOYSA-M
norman_susdat_id: NS00044650
pubchem_cid: 82365
smiles: [Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC3=CC=C(N)C=C3N)C=4C=CC=CC24)C=5C=CC=CC51
inchi:
InChI=1/C26H20N6O3S.Na/c27-16-9-10-25(21(28)15-16)32-31-23-12-11-22(17-5-1-2-6-18(17)23)29-30-24-13-14-26(36(33,34)35)20-8-4-3-7-19(20)24;/h1-15H,27-28H2,(H,33,34,35);/q;+1/p-1


name: milnacipran hydrochloride
cas: 101152-94-7
chebiid: CHEBI:136040
dtxsid: DTXSID90861127
formula: C15H22N2O
inchikey: GJJFMKBJSRMPLA-DZGCQCFKSA-N
norman_susdat_id: NS00068053
pubchem_cid: 6917779
smiles: CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN
inchi:
InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m0/s1


cas: 10116-15-1
formula: C21H21N3O15S4
inchikey: OHZBVTLENAKXOY-UHFFFAOYSA-N
norman_susdat_id: NS00043576
pubchem_cid: 82366
smiles: O=C(NC1=CC(=CC=2C=C(C(N=NC3=CC(=CC=C3OC)S(=O)(=O)CCOS(=O)(=O)O)=C(O)C21)S(=O)(=O)O)S(=O)(=O)O)C
name:
5-(acetylamino)-4-hydroxy-3-[[2-methoxy-5-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]naphthalene-2,7-disulphonic acid

inchi:
InChI=1/C21H21N3O15S4/c1-11(25)22-16-10-14(41(29,30)31)7-12-8-18(42(32,33)34)20(21(26)19(12)16)24-23-15-9-13(3-4-17(15)38-2)40(27,28)6-5-39-43(35,36)37/h3-4,7-10,26H,5-6H2,1-2H3,(H,22,25)(H,29,30,31)(H,32,33,34)(H,35,36,37)


name: Demegestone
cas: 10116-22-0
chebiid: CHEBI:135339
dtxsid: DTXSID20878581
formula: C21H28O2
inchikey: JWAHBTQSSMYISL-MHTWAQMVSA-N
norman_susdat_id: NS00044143
pubchem_cid: 93057
smiles: CC(=O)[C@]1(CC[C@@H]2[C@@]1(CCC3=C4CCC(=O)C=C4CC[C@@H]23)C)C
inchi:
InChI=1/C21H28O2/c1-13(22)20(2)11-9-19-18-6-4-14-12-15(23)5-7-16(14)17(18)8-10-21(19,20)3/h12,18-19H,4-11H2,1-3H3


name: Perfluorooctanesulfonamido ethanol
cas: 10116-92-4
chemspiderid: NA
dtxsid: DTXSID80892329
formula: C10H6F17N1O3S1
inchikey: AZJIYAIYELWMPL-UHFFFAOYSA-N
norman_susdat_id: NS00011075
pubchem_cid: 14496522
smiles: FC(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(=O)(NCCO)=O
inchi:
InChI=1S/C10H6F17NO3S/c11-3(12,5(15,16)7(19,20)9(23,24)25)4(13,14)6(17,18)8(21,22)10(26,27)32(30,31)28-1-2-29/h28-29H,1-2H2


name: Meriolin 5
cas: 1011711-76-4
formula: C14H15N5O
inchikey: ZHMRPXZRUZLCNL-UHFFFAOYSA-N
norman_susdat_id: NS00071513
pubchem_cid: 23727982
smiles: CCCOc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
inchi:
InChI=1S/C14H15N5O/c1-2-7-20-11-4-6-16-13-12(11)9(8-18-13)10-3-5-17-14(15)19-10/h3-6,8H,2,7H2,1H3,(H,16,18)(H2,15,17,19)


name: Minocycline
cas: 10118-90-8
chemspiderid: 23160007
dtxsid: DTXSID1045033
formula: C23H27N3O7
inchikey: FFTVPQUHLQBXQZ-UHFFFAOYSA-N
norman_susdat_id: NS00007904
pubchem_cid: 54687237
smiles: CN(C)C1C2CC3Cc4c(ccc(O)c4C(O)=C3C(=O)C2(O)C(O)=C(C(N)=O)C1=O)N(C)C
inchi:
InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32)


name: Stearic acid, cerium salt
cas: 10119-53-6
formula: C18H36O2.xCe
inchikey: RGQFASQYGVHAKU-UHFFFAOYSA-M
norman_susdat_id: NS00080451
smiles: [Ce+3].CCCCCCCCCCCCCCCCCC(=O)[O-]
inchi:
InChI=1/C18H36O2.Ce/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20);/q;+3/p-1


name: Tribenuron-methyl
cas: 101200-48-0
chebiid: CHEBI:9678
chemspiderid: 135649
dtxsid: DTXSID8024101
formula: C15H17N5O6S1
inchikey: VLCQZHSMCYCDJL-UHFFFAOYSA-N
norman_susdat_id: NS00005606
pubchem_cid: 153909
smiles: COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1
inchi:
InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)


name: Cycloxydim
cas: 101205-02-1
chebiid: CHEBI:4033
chemspiderid: 10619055
dtxsid: DTXSID0057918
formula: C17H27N1O3S1
inchikey: GGWHBJGBERXSLL-UHFFFAOYSA-N
norman_susdat_id: NS00000116
pubchem_cid: NA
smiles: CCCC(=NOCC)C1=C(CC(CC1=O)C2CCCSC2)O
eea_notation: CAS_101205-02-1
inchi:
InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3


name: CUDC-101
cas: 1012054-59-9
dtxsid: DTXSID00143784
formula: C24H26N4O4
inchikey: PLIVFNIUGLLCEK-UHFFFAOYSA-N
norman_susdat_id: NS00072541
pubchem_cid: 24756910
smiles: C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1
inchi:
InChI=1S/C24H26N4O4/c1-3-17-9-8-10-18(13-17)27-24-19-14-22(21(31-2)15-20(19)25-16-26-24)32-12-7-5-4-6-11-23(29)28-30/h1,8-10,13-16,30H,4-7,11-12H2,2H3,(H,28,29)(H,25,26,27)


name: Monodansylcadaverine
cas: 10121-91-2
chebiid: CHEBI:52007
chemspiderid: 4098
dtxsid: DTXSID40143788
formula: C17H25N3O2S1
inchikey: MLEBFEHOJICQQS-UHFFFAOYSA-N
norman_susdat_id: NS00023037
pubchem_cid: 4247
smiles: CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCCCCN
inchi:
InChI=1S/C17H25N3O2S/c1-20(2)16-10-6-9-15-14(16)8-7-11-17(15)23(21,22)19-13-5-3-4-12-18/h6-11,19H,3-5,12-13,18H2,1-2H3


name: Buprenorphine glucuronide
cas: 101224-22-0
chemspiderid: 30778609
formula: C35H49N1O10
inchikey: CZULHKGIAJASAA-RONBUCGTSA-N
norman_susdat_id: NS00010431
pubchem_cid: NA
inchi:
InChI=1S/C35H49NO10/c1-31(2,3)32(4,42)20-15-33-10-11-35(20,43-5)30-34(33)12-13-36(16-17-6-7-17)21(33)14-18-8-9-19(26(46-30)22(18)34)44-29-25(39)23(37)24(38)27(45-29)28(40)41/h8-9,17,20-21,23-25,27,29-30,37-39,42H,6-7,10-16H2,1-5H3,(H,40,41)/t20-,21-,23+,24+,25-,27+,29-,30-,32-,33-,34+,35-/m1/s1

smiles:
C[C@@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3Cc6c5c(c(cc6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)O4)CC8CC8)OC)(C(C)(C)C)O


name: 2,2,6,6-Tetramethylpiperidin-4-yl dodecanoate
cas: 101238-01-1
chemspiderid: 15194548
dtxsid: DTXSID70554727
formula: C21H41N1O2
inchikey: XVKKTGPETSQMSD-UHFFFAOYSA-N
norman_susdat_id: NS00006292
pubchem_cid: 14032152
smiles: CCCCCCCCCCCC(=O)OC1CC(C)(C)NC(C)(C)C1
inchi:
InChI=1S/C21H41NO2/c1-6-7-8-9-10-11-12-13-14-15-19(23)24-18-16-20(2,3)22-21(4,5)17-18/h18,22H,6-17H2,1-5H3


name: Sodium hexametaphosphate
cas: 10124-56-8
chemspiderid: 23341
dtxsid: DTXSID1047522
formula: H6O18P6
inchikey: SZGVJLCXTSBVKL-UHFFFAOYSA-N
norman_susdat_id: NS00014057
pubchem_cid: 24969
inchi:
InChI=1S/6Na.H6O18P6/c;;;;;;1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h;;;;;;(H,1,2)(H,3,4)(H,5,6)(H,7,8)(H,9,10)(H,11,12)/q6*+1;/p-6

smiles:
[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-][P]1(=O)O[P]([O-])(=O)O[P]([O-])(=O)O[P]([O-])(=O)O[P]([O-])(=O)O[P]([O-])(=O)O1


name: Phenserine
cas: 101246-66-6
dtxsid: DTXSID00906018
formula: C20H23N3O2
inchikey: PBHFNBQPZCRWQP-QUCCMNQESA-N
norman_susdat_id: NS00072627
pubchem_cid: 192706
smiles: CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)[C@@H]12
inchi:
InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1


name: 4-Heptadecylidene-3-hexadecyl-2-oxetanone
cas: 10126-68-8
chemspiderid: 5004935
dtxsid: DTXSID0029715
formula: C36H68O2
inchikey: NGDLSKPZMOTRTR-OAPYJULQSA-N
norman_susdat_id: NS00020555
pubchem_cid: 6504643
smiles: CCCCCCCCCCCCCCCC/C=C1/OC(=O)C1CCCCCCCCCCCCCCCC
inchi:
InChI=1S/C36H68O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34(36(37)38-35)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3/b35-33+/t34-/m1/s1


name: Disodium 6,6'-diethoxy[2,2'-bibenzo[b]thiophene]-3,3'-diyl disulphate
cas: 10126-87-1
dtxsid: DTXSID1064956
formula: C20H18O10S4
inchikey: LXLIHSVHDYSQLO-UHFFFAOYSA-L
norman_susdat_id: NS00044715
pubchem_cid: 82371
smiles: [Na+].[Na+].O=S(=O)([O-])OC1=C(SC=2C=C(OCC)C=CC21)C=3SC4=CC(OCC)=CC=C4C3OS(=O)(=O)[O-]
inchi:
InChI=1/C20H18O10S4.2Na/c1-3-27-11-5-7-13-15(9-11)31-19(17(13)29-33(21,22)23)20-18(30-34(24,25)26)14-8-6-12(28-4-2)10-16(14)32-20;;/h5-10H,3-4H2,1-2H3,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2


cas: 10126-90-6
formula: C29H18N2O17S4.4Na
inchikey: FMBRXVYUCDRWAG-UHFFFAOYSA-J
norman_susdat_id: NS00080876
name:
Tetrasodium 2-[1-amino-9,10-bis(sulphonatooxy)-2-anthryl]anthra[2,3-d]oxazole-5,10-diyl bis(sulphate)

inchi:
InChI=1/C29H18N2O17S4.4Na/c30-24-18(10-9-17-23(24)28(48-52(41,42)43)16-8-4-3-7-15(16)25(17)45-49(32,33)34)29-31-21-11-19-20(12-22(21)44-29)27(47-51(38,39)40)14-6-2-1-5-13(14)26(19)46-50(35,36)37;;;;/h1-12H,30H2,(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43);;;;/q;4*+1/p-4

smiles:
[Na+].[Na+].[Na+].[Na+].Nc1c(ccc2c(OS(=O)(=O)[O-])c3ccccc3c(OS(=O)(=O)[O-])c12)c4oc5cc6c(OS(=O)(=O)[O-])c7ccccc7c(OS(=O)(=O)[O-])c6cc5n4


name: Disodium 6-chloro-6'-methoxy-4-methyl[2,2'-bibenzo[b]thiophene]-3,3'-diyl disulphate
cas: 10126-92-8
dtxsid: DTXSID10143816
formula: C18H13ClO9S4
inchikey: SJHIKXIBGBSJQX-UHFFFAOYSA-L
norman_susdat_id: NS00044171
pubchem_cid: 56841681
smiles: [Na+].[Na+].O=S(=O)([O-])OC1=C(SC=2C=C(OC)C=CC12)C=3SC=4C=C(Cl)C=C(C4C3OS(=O)(=O)[O-])C
inchi:
InChI=1/C18H13ClO9S4.2Na/c1-8-5-9(19)6-13-14(8)16(28-32(23,24)25)18(30-13)17-15(27-31(20,21)22)11-4-3-10(26-2)7-12(11)29-17;;/h3-7H,1-2H3,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2


name: Disodium 5,6',7-trichloro-4,4'-dimethyl[2,2'-bibenzo[b]thiophene]-3,3'-diyl disulphate
cas: 10126-97-3
dtxsid: DTXSID70143817
formula: C18H11Cl3O8S4
inchikey: CVKRHGKUFSPPPK-UHFFFAOYSA-L
norman_susdat_id: NS00044172
pubchem_cid: 56841683
smiles: [Na+].[Na+].O=S(=O)([O-])OC1=C(SC2=CC(Cl)=CC(=C21)C)C=3SC4=C(Cl)C=C(Cl)C(=C4C3OS(=O)(=O)[O-])C
inchi:
InChI=1/C18H11Cl3O8S4.2Na/c1-6-3-8(19)4-11-12(6)14(28-32(22,23)24)17(30-11)18-15(29-33(25,26)27)13-7(2)9(20)5-10(21)16(13)31-18;;/h3-5H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2


cas: 10127-03-4
dtxsid: DTXSID6064957
formula: C48H36N6O6
inchikey: FUWKVWMULKARSR-UHFFFAOYSA-N
norman_susdat_id: NS00044173
pubchem_cid: NA
name:
2-Naphthalenecarboxamide, 4,4'-[(3,3'-dimethoxy[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[3-hydroxy-N-phenyl-

inchi:
InChI=1/C48H36N6O6/c1-59-41-27-29(21-23-39(41)51-53-43-35-19-11-9-13-31(35)25-37(45(43)55)47(57)49-33-15-5-3-6-16-33)30-22-24-40(42(28-30)60-2)52-54-44-36-20-12-10-14-32(36)26-38(46(44)56)48(58)50-34-17-7-4-8-18-34/h3-28,55-56H,1-2H3,(H,49,57)(H,50,58)

smiles:
O=C(NC=1C=CC=CC1)C2=CC=3C=CC=CC3C(N=NC=4C=CC(=CC4OC)C5=CC=C(N=NC6=C(O)C(=CC=7C=CC=CC76)C(=O)NC=8C=CC=CC8)C(OC)=C5)=C2O


name: Acidyellow54
cas: 10127-05-6
formula: C18H16N4O9S2
inchikey: NOQURKNIKJDEPW-FMQUCBEESA-N
norman_susdat_id: NS00069871
smiles: Cc1cc(S(=O)(=O)O)ccc1-n1nc(C)c(/N=N/c2cc(S(=O)(=O)O)ccc2C(=O)O)c1O
inchi:
InChI=1S/C18H16N4O9S2/c1-9-7-11(32(26,27)28)4-6-15(9)22-17(23)16(10(2)21-22)20-19-14-8-12(33(29,30)31)3-5-13(14)18(24)25/h3-8,23H,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31)/b20-19+


name: 1,3-diamino-7-(diethylamino)-8-methylphenoxazin-5-ium chloride
cas: 10127-36-3
dtxsid: DTXSID80884446
formula: C17H21N4O
inchikey: XBFUWVRRUMSFPH-UHFFFAOYSA-M
norman_susdat_id: NS00044716
pubchem_cid: NA
smiles: [Cl-].N=1C=2C=C(C(=CC2[O+]=C3C=C(N)C=C(N)C13)N(CC)CC)C
inchi:
InChI=1/C17H21N4O.ClH/c1-4-21(5-2)14-9-15-13(6-10(14)3)20-17-12(19)7-11(18)8-16(17)22-15;/h6-9H,4-5,18-19H2,1-3H3;1H/q+1;/p-1


cas: 1012783-70-8
dtxsid: DTXSID50882616
norman_susdat_id: NS00110628
name:
2-Propenoic acid, 2-hydroxyethyl ester, polymer with α-(1-oxo-2-propen-1-yl)-ω-hydroxypoly(oxy-1,2-ethanediyl), α-(1-oxo-2-propen-1-yl)-ω-[(1-oxo-2-propen-1-yl)oxy]poly(oxy-1,2-ethanediyl) and 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-propenoate


name: Cay10607
cas: 1012788-65-6
chebiid: CHEBI:90529
formula: C19H20ClN3O4
inchikey: JLIRVZVVCCIAKG-UHFFFAOYSA-N
norman_susdat_id: NS00071233
smiles: Oc1cc(O)c(-c2noc3ccc(NCCN4CCOCC4)cc23)cc1Cl
inchi:
InChI=1S/C19H20ClN3O4/c20-15-10-13(16(24)11-17(15)25)19-14-9-12(1-2-18(14)27-22-19)21-3-4-23-5-7-26-8-6-23/h1-2,9-11,21,24-25H,3-8H2


name: 2-Naphthalenesulfonamide, N-[2-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]-
cas: 10128-55-9
chemspiderid: 74344
dtxsid: DTXSID1064958
formula: C24H16N2O4S1
inchikey: SYRKOPHMPLPLPQ-UHFFFAOYSA-N
norman_susdat_id: NS00019757
pubchem_cid: 82379
smiles: O=c1oc(nc2c1cccc2)c1c(NS(=O)(=O)c2cc3c(cccc3)cc2)cccc1
inchi:
InChI=1S/C24H16N2O4S/c27-24-20-10-4-5-11-21(20)25-23(30-24)19-9-3-6-12-22(19)26-31(28,29)18-14-13-16-7-1-2-8-17(16)15-18/h1-15,26H


name: Pyridine, 2,6-bis(2-phenylethenyl)-
cas: 10129-71-2
chemspiderid: 86157
dtxsid: DTXSID0074421
formula: C21H17N1
inchikey: GFUKPDBFDRKRRO-UHFFFAOYSA-N
norman_susdat_id: NS00023044
pubchem_cid: 95461
smiles: C(=Cc1cccc(/C=C/c2ccccc2)n1)/c1ccccc1
inchi:
InChI=1S/C21H17N/c1-3-8-18(9-4-1)14-16-20-12-7-13-21(22-20)17-15-19-10-5-2-6-11-19/h1-17H/b16-14+,17-15+


name: Sodium 6-methyl-2-[4-[[2-oxo-1-[(phenylamino)carbonyl]propyl]azo]phenyl]benzothiazole-7-sulphonate
cas: 10130-29-7
dtxsid: DTXSID6064959
formula: C24H20N4O5S2
inchikey: PUIBHZWIHWXAKQ-UHFFFAOYSA-M
norman_susdat_id: NS00044253
pubchem_cid: 4395558
smiles: [Na+].O=C(NC=1C=CC=CC1)C(N=NC2=CC=C(C=C2)C3=NC=4C=CC(=C(C4S3)S(=O)(=O)[O-])C)C(=O)C
inchi:
InChI=1/C24H20N4O5S2.Na/c1-14-8-13-19-21(22(14)35(31,32)33)34-24(26-19)16-9-11-18(12-10-16)27-28-20(15(2)29)23(30)25-17-6-4-3-5-7-17;/h3-13,20H,1-2H3,(H,25,30)(H,31,32,33);/q;+1/p-1


cas: 10130-48-0
formula: C25H22N4O10S3
inchikey: RHEGITQOJDSUSE-UHFFFAOYSA-L
norman_susdat_id: NS00044254
pubchem_cid: 82384
name:
Disodium 3-[[4-(acetylamino)phenyl]azo]-4-hydroxy-5-[[(p-tolyl)sulphonyl]amino]naphthalene-2,7-disulphonate

inchi:
InChI=1/C25H22N4O10S3.2Na/c1-14-3-9-19(10-4-14)40(32,33)29-21-13-20(41(34,35)36)11-16-12-22(42(37,38)39)24(25(31)23(16)21)28-27-18-7-5-17(6-8-18)26-15(2)30;;/h3-13,29,31H,1-2H3,(H,26,30)(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2

smiles:
[Na+].[Na+].O=C(NC1=CC=C(N=NC=2C(O)=C3C(C=C(C=C3NS(=O)(=O)C4=CC=C(C=C4)C)S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])C=C1)C


name: Indole-3-lactic acid
cas: 101312-07-6
dtxsid: DTXSID70862758
formula: C11H11NO3
inchikey: XGILAAMKEQUXLS-JTQLQIEISA-N
norman_susdat_id: NS00099294
pubchem_cid: 676157
smiles: O=C(O)[C@@H](O)Cc1c[nH]c2ccccc12
inchi:
InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m0/s1


name: Valnemulin
cas: 101312-92-9
chemspiderid: 8026591
dtxsid: DTXSID2046751
formula: C31H52N2O5S1
inchikey: LLYYNOVSVPBRGV-MVNKZKPCSA-N
norman_susdat_id: NS00008376
pubchem_cid: 9850878
inchi:
InChI=1S/C31H52N2O5S/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37)/t19-,20+,22-,24-,25+,26+,29-,30+,31+/m1/s1

smiles:
CC(C)[C@@H](N)C(=O)NCC(C)(C)SCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]23CCC(=O)[C@H]2[C@@]1(C)[C@H](C)CC3


name: Sodium 2''-(p-aminophenyl)-6-methyl[2,6':2',6''-terbenzothiazole]-7-sulphonate
cas: 10132-80-6
dtxsid: DTXSID5064962
formula: C28H18N4O3S4
inchikey: AKGLQCZVRWSQHL-UHFFFAOYSA-M
norman_susdat_id: NS00044717
pubchem_cid: 82389
smiles: [Na+].O=S(=O)([O-])C=1C=2SC(=NC2C=CC1C)C3=CC=C4N=C(SC4=C3)C5=CC=C6N=C(SC6=C5)C7=CC=C(N)C=C7
inchi:
InChI=1/C28H18N4O3S4.Na/c1-14-2-9-21-24(25(14)39(33,34)35)38-28(32-21)17-6-11-20-23(13-17)37-27(31-20)16-5-10-19-22(12-16)36-26(30-19)15-3-7-18(29)8-4-15;/h2-13H,29H2,1H3,(H,33,34,35);/q;+1/p-1


name: Sodium 6-[(3-chloro-2-hydroxy-5-nitrophenyl)azo]-5-hydroxynaphthalene-1-sulphonate
cas: 10132-98-6
dtxsid: DTXSID0064963
formula: C16H11ClN3O7S
inchikey: CQOINLYSGRJZFD-UHFFFAOYSA-M
norman_susdat_id: NS00044174
pubchem_cid: NA
smiles: [Na+].O=[N+]([O-])C1=CC(Cl)=C(O)C(N=NC2=CC=C3C(C=CC=C3S(=O)(=O)[O-])=C2O)=C1
inchi:
InChI=1/C16H10ClN3O7S.Na/c17-11-6-8(20(23)24)7-13(16(11)22)19-18-12-5-4-9-10(15(12)21)2-1-3-14(9)28(25,26)27;/h1-7,21-22H,(H,25,26,27);/q;+1/p-1


cas: 10132-99-7
dtxsid: DTXSID00884448
formula: C16H13ClN5O7S
inchikey: RDHAIEOCNXBZAH-UHFFFAOYSA-M
norman_susdat_id: NS00044175
pubchem_cid: NA
smiles: [Na+].O=C1N(N=C(C)C1N=NC2=CC(=CC(Cl)=C2O)[N+](=O)[O-])C3=CC=C(C=C3)S(=O)(=O)[O-]
name:
Sodium 4-[4-[(3-chloro-2-hydroxy-5-nitrophenyl)azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonate

inchi:
InChI=1/C16H12ClN5O7S.Na/c1-8-14(19-18-13-7-10(22(25)26)6-12(17)15(13)23)16(24)21(20-8)9-2-4-11(5-3-9)30(27,28)29;/h2-7,14,23H,1H3,(H,27,28,29);/q;+1/p-1


name: Irisoquin
cas: 101339-26-8
chemspiderid: 113353
dtxsid: DTXSID40143864
formula: C25H42O4
inchikey: VOJSRSKBOJBZEK-UHFFFAOYSA-N
norman_susdat_id: NS00094693
pubchem_cid: 127797
smiles: CCCCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
inchi:
InChI=1S/C25H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(27)22(26)20-23(29-2)25(21)28/h20,27H,3-19H2,1-2H3


cas: 10134-33-5
dtxsid: DTXSID90889583
formula: C36H25N7O10S3
inchikey: ZFTFEZINIDLJDJ-UHFFFAOYSA-K
norman_susdat_id: NS00044176
pubchem_cid: 160919
name:
Trisodium 8-[(7-amino-1-hydroxy-3-sulphonato-2-naphthyl)azo]-5-[[4-(phenylazo)-7-sulphonatonaphthyl]azo]naphthalene-2-sulphonate

inchi:
InChI=1/C36H25N7O10S3.3Na/c37-21-7-6-20-16-34(56(51,52)53)35(36(44)27(20)17-21)43-42-33-15-13-31(26-11-9-24(19-29(26)33)55(48,49)50)40-41-32-14-12-30(39-38-22-4-2-1-3-5-22)25-10-8-23(18-28(25)32)54(45,46)47;;;/h1-19,44H,37H2,(H,45,46,47)(H,48,49,50)(H,51,52,53);;;/q;3*+1/p-3

smiles:
[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(N=NC=3C=CC=CC3)=CC=C(N=NC4=CC=C(N=NC5=C(O)C6=CC(N)=CC=C6C=C5S(=O)(=O)[O-])C=7C=C(C=CC47)S(=O)(=O)[O-])C2C1


name: Disodium 5-bromo-2-[9-chloro-3-(sulphonatooxy)naphtho[1,2-b]thien-2-yl]-1H-indol-3-yl sulphate
cas: 10134-35-7
formula: C20H11BrClNO8S3.2Na
inchikey: IAPJNDGUDUDKRI-UHFFFAOYSA-L
norman_susdat_id: NS00080831
smiles: [Na+].[Na+].[O-]S(=O)(=O)Oc1c([nH]c2ccc(Br)cc12)c3sc4c(ccc5cccc(Cl)c45)c3OS(=O)(=O)[O-]
inchi:
InChI=1/C20H11BrClNO8S3.2Na/c21-10-5-7-14-12(8-10)17(30-33(24,25)26)16(23-14)20-18(31-34(27,28)29)11-6-4-9-2-1-3-13(22)15(9)19(11)32-20;;/h1-8,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2


name: Ocfentanil
cas: 101343-69-5
chemspiderid: 54604
formula: C22H27F1N2O2
inchikey: NYISTOZKVCMVEL-UHFFFAOYSA-N
norman_susdat_id: NS00018377
pubchem_cid: 60575
smiles: COCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3F
inchi:
InChI=1S/C22H27FN2O2/c1-27-17-22(26)25(21-10-6-5-9-20(21)23)19-12-15-24(16-13-19)14-11-18-7-3-2-4-8-18/h2-10,19H,11-17H2,1H3


name: 2-Methoxy-N-(1-phenethylpiperidin-4-yl)-N-phenylacetamide
cas: 101345-67-9
formula: C22H28N2O2
inchikey: SADNVKRDSWWFTK-UHFFFAOYSA-N
norman_susdat_id: NS00097043
smiles: COCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3
inchi:
InChI=1S/C22H28N2O2/c1-26-18-22(25)24(20-10-6-3-7-11-20)21-13-16-23(17-14-21)15-12-19-8-4-2-5-9-19/h2-11,21H,12-18H2,1H3


name: Brifentanil
cas: 101345-71-5
dtxsid: DTXSID20143867
formula: C20H29FN6O3
inchikey: KKMGCTVJCQYQPV-WBVHZDCISA-N
norman_susdat_id: NS00069235
pubchem_cid: 60672
smiles: CCn1nnn(CCN2CC[C@H](N(C(=O)COC)c3ccccc3F)[C@H](C)C2)c1=O
inchi:
InChI=1S/C20H29FN6O3/c1-4-25-20(29)26(23-22-25)12-11-24-10-9-17(15(2)13-24)27(19(28)14-30-3)18-8-6-5-7-16(18)21/h5-8,15,17H,4,9-14H2,1-3H3/t15-,17+/m1/s1


cas: 101357-37-3
norman_susdat_id: NS00112516
name:
1,2,3,4-Butanetetracarboxylic acid polymer with 2,2-bis(hydroxymethyl)-1,3-propane- diol and 3-hydroxy-2,2-dimethylpropanal, 2,2,6,6-tetramethyl-4-piperidinyl ester


name: Rufloxacin
cas: 101363-10-4
chebiid: CHEBI:8909
chemspiderid: 52489
dtxsid: DTXSID6048412
formula: C17H18F1N3O3S1
inchikey: NJCJBUHJQLFDSW-UHFFFAOYSA-N
norman_susdat_id: NS00011862
pubchem_cid: 4979271
smiles: CN1CCN(CC1)c2c(cc3c4c2SCCn4cc(c3=O)C(=O)O)F
inchi:
InChI=1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24)


cas: 101377-33-7
dtxsid: DTXSID20906095
formula: C33H58O18
inchikey: PGPNHSXRNWRZOB-UHFFFAOYSA-N
norman_susdat_id: NS00065343
pubchem_cid: 113594
smiles: OC(COCC(OCC1OC1)COCC(O)COCC(OCC2OC2)COCC3OC3)COCC(OCC4OC4)COCC(O)COCC5OC5
name:
1,27-bis(oxiranyl)-8,16,24-tris(oxiranylmethoxy)-2,6,10,14,18,22,26-heptaoxaheptacosane-4,12,20-triol

inchi:
InChI=1/C33H58O18/c34-23(2-38-9-27(45-18-32-21-50-32)10-40-5-25(36)6-42-13-29-15-47-29)1-37-7-26(44-17-31-20-49-31)8-39-3-24(35)4-41-11-28(46-19-33-22-51-33)12-43-14-30-16-48-30/h23-36H,1-22H2


name: 1,19-bis(oxiranyl)-8,16-bis(oxiranylmethoxy)-2,6,10,14,18-pentaoxanonadecane-4,12-diol
cas: 101377-34-8
dtxsid: DTXSID80906096
formula: C24H42O13
inchikey: VEGNIXCUDMQGFZ-UHFFFAOYSA-N
norman_susdat_id: NS00065340
pubchem_cid: 113595
smiles: OC(COCC(OCC1OC1)COCC(O)COCC2OC2)COCC(OCC3OC3)COCC4OC4
inchi:
InChI=1/C24H42O13/c25-17(2-29-7-20(33-14-24-16-37-24)8-31-10-22-12-35-22)1-27-5-19(32-13-23-15-36-23)6-28-3-18(26)4-30-9-21-11-34-21/h17-26H,1-16H2


name: bis(2-ethylhexyl)-4,5-epoxycyclohexane-1,2-dicarboxylate
cas: 10138-36-0
chemspiderid: 175226
formula: C24H42O5
inchikey: RRDGKBOYQLLJSW-UHFFFAOYSA-N
norman_susdat_id: NS00002993
pubchem_cid: 202332
smiles: CCCCC(CC)COC(=O)C1CC2OC2CC1C(=O)OCC(CC)CCCC
inchi:
InChI=1S/C24H42O5/c1-5-9-11-17(7-3)15-27-23(25)19-13-21-22(29-21)14-20(19)24(26)28-16-18(8-4)12-10-6-2/h17-22H,5-16H2,1-4H3


name: 4-Nitrophenyl 2-acetamido-2-deoxy-α-D-glucopyranoside
cas: 10139-02-3
chebiid: CHEBI:90341
chemspiderid: 3322580
formula: C14H18N2O8
inchikey: OMRLTNCLYHKQCK-KSTCHIGDSA-N
norman_susdat_id: NS00015798
pubchem_cid: 82398
smiles: CC(=O)NC1C(C(C(OC1OC2=CC=C(C=C2)[N+](=O)[O-])CO)O)O
inchi:
InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12-,13-,14+/m1/s1


name: Phenyl 2-acetamido-2-deoxy-a-D-glucopyranoside
cas: 10139-04-5
chebiid: CHEBI:61628
formula: C14H19NO6
inchikey: ZUJDLWWYFIZERS-KSTCHIGDSA-N
norman_susdat_id: NS00080899
smiles: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1Oc2ccccc2
inchi:
InChI=1/C14H19NO6/c1-8(17)15-11-13(19)12(18)10(7-16)21-14(11)20-9-5-3-2-4-6-9/h2-6,10-14,16,18-19H,7H2,1H3,(H,15,17)


name: α-D-Glucose-1,6-bisphosphate
cas: 10139-18-1
chebiid: CHEBI:18148
chemspiderid: NA
formula: C6H14O12P2
inchikey: RWHOZGRAXYWRNX-VFUOTHLCSA-N
norman_susdat_id: NS00015296
pubchem_cid: 82400
smiles: C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O
inchi:
InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6-/m1/s1


name: Rep 3123 dihydrochloride
cas: 1013915-99-5
formula: C19H19Br2N3O2S
inchikey: NNTYBKTXMKBRFA-CQSZACIVSA-N
norman_susdat_id: NS00072521
pubchem_cid: 16744283
smiles: O=c1cc(NCCCN[C@@H]2CCOc3c(Br)cc(Br)cc32)[nH]c2ccsc12
inchi:
InChI=1S/C19H19Br2N3O2S/c20-11-8-12-14(2-6-26-18(12)13(21)9-11)22-4-1-5-23-17-10-16(25)19-15(24-17)3-7-27-19/h3,7-10,14,22H,1-2,4-6H2,(H2,23,24,25)/t14-/m1/s1


name: curvularin
cas: 10140-70-2
formula: C16H20O5
inchikey: VDUIGYAPSXCJFC-UHFFFAOYSA-N
norman_susdat_id: NS00097073
smiles: CC1CCCCCC(=O)C2=C(C=C(C=C2CC(=O)O1)O)O
inchi:
InChI=1S/C16H20O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h7,9-10,17,19H,2-6,8H2,1H3


name: Policresulen
cas: 101418-00-2
chemspiderid: 2312470
dtxsid: DTXSID70143913
formula: C23H24O12S3
inchikey: ACZKMKGNTMOPBD-UHFFFAOYSA-N
norman_susdat_id: NS00002096
pubchem_cid: 3050404
smiles: Cc1cc(O)c(cc1Cc1cc(c(O)c(Cc2cc(c(O)cc2C)S(O)(=O)=O)c1C)S(O)(=O)=O)S(O)(=O)=O
inchi:
InChI=1S/C23H24O12S3/c1-11-4-18(24)20(36(27,28)29)8-14(11)6-16-10-22(38(33,34)35)23(26)17(13(16)3)7-15-9-21(37(30,31)32)19(25)5-12(15)2/h4-5,8-10,24-26H,6-7H2,1-3H3,(H,27,28,29)(H,30,31,32)(H,33,34,35)


name: Sodium 3-[(4-amino-3-methoxyphenyl)azo]benzoate
cas: 10142-37-7
formula: C14H13N3O3
inchikey: AJDMQIQLQVJZFF-UHFFFAOYSA-M
norman_susdat_id: NS00043654
pubchem_cid: 3014617
smiles: [Na+].O=C([O-])C=1C=CC=C(N=NC2=CC=C(N)C(OC)=C2)C1
inchi:
InChI=1/C14H13N3O3.Na/c1-20-13-8-11(5-6-12(13)15)17-16-10-4-2-3-9(7-10)14(18)19;/h2-8H,15H2,1H3,(H,18,19);/q;+1/p-1


cas: 10142-78-6
dtxsid: DTXSID50889584
formula: C37H27N5O6S2
inchikey: IQBGPEXPWQFLMJ-UHFFFAOYSA-L
norman_susdat_id: NS00044336
pubchem_cid: 165830
name:
Disodium 5-[[4-[(5-sulphonato-1-naphthyl)azo]-1-naphthyl]azo]-8-(p-tolylamino)naphthalene-1-sulphonate

inchi:
InChI=1/C37H27N5O6S2.2Na/c1-23-15-17-24(18-16-23)38-34-22-21-33(29-11-6-14-36(37(29)34)50(46,47)48)42-41-32-20-19-31(25-7-2-3-8-26(25)32)40-39-30-12-4-10-28-27(30)9-5-13-35(28)49(43,44)45;;/h2-22,38H,1H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2

smiles:
[Na+].[Na+].O=S(=O)([O-])C=1C=CC=C2C(N=NC3=CC=C(N=NC=4C=CC(NC5=CC=C(C=C5)C)=C6C4C=CC=C6S(=O)(=O)[O-])C=7C=CC=CC37)=CC=CC21


name: N-Propionylprocainamide
cas: 101427-17-2
dtxsid: DTXSID70276755
formula: C16H25N3O2
inchikey: CTHPVGZIOICAFO-UHFFFAOYSA-N
norman_susdat_id: NS00093646
smiles: CCN(CC)CCNC(=O)C1=CC=C(NC(=O)CC)C=C1
inchi:
InChI=1S/C16H25N3O2/c1-4-15(20)18-14-9-7-13(8-10-14)16(21)17-11-12-19(5-2)6-3/h7-10H,4-6,11-12H2,1-3H3,(H,17,21)(H,18,20)


name: Benzoic acid, 3,3'-[[4-(dimethylamino)phenyl]methylene]bis[6-hydroxy-5-methyl-
cas: 10143-03-0
chemspiderid: 74365
dtxsid: DTXSID4064971
formula: C25H25N1O6
inchikey: JUJMADKPHJCRMU-UHFFFAOYSA-N
norman_susdat_id: NS00020909
pubchem_cid: 82403
smiles: CN(C)c1ccc(cc1)C(c1cc(C(=O)O)c(O)c(C)c1)c1cc(C(=O)O)c(O)c(C)c1
inchi:
InChI=1S/C25H25NO6/c1-13-9-16(11-19(22(13)27)24(29)30)21(15-5-7-18(8-6-15)26(3)4)17-10-14(2)23(28)20(12-17)25(31)32/h5-12,21,27-28H,1-4H3,(H,29,30)(H,31,32)


name: Sodium 5-(phenylazo)salicylate
cas: 10143-07-4
formula: C13H10N2O3
inchikey: BQKLAUJORLAFTN-UHFFFAOYSA-M
norman_susdat_id: NS00044225
pubchem_cid: 76603
smiles: [Na+].O=C([O-])C1=CC(N=NC=2C=CC=CC2)=CC=C1O
inchi:
InChI=1/C13H10N2O3.Na/c16-12-7-6-10(8-11(12)13(17)18)15-14-9-4-2-1-3-5-9;/h1-8,16H,(H,17,18);/q;+1/p-1


name: 3,12-diethoxybisbenzimidazo[2,1-b:1',2'-j]benzo[lmn][3,8]phenanthroline-6,9-dione
cas: 10144-81-7
dtxsid: DTXSID70143933
formula: C30H20N4O4
inchikey: UEPHXUIJCUREQH-UHFFFAOYSA-N
norman_susdat_id: NS00043655
pubchem_cid: NA
smiles: O=C1C2=CC=C3C(=O)N4C(=NC=5C=CC(OCC)=CC54)C=6C=CC(C7=NC8=CC=C(OCC)C=C8N17)=C2C36
inchi:
InChI=1/C30H20N4O4/c1-3-37-15-5-11-21-23(13-15)33-27(31-21)17-7-8-18-26-20(10-9-19(25(17)26)29(33)35)30(36)34-24-14-16(38-4-2)6-12-22(24)32-28(18)34/h5-14H,3-4H2,1-2H3


name: Flufenoxuron
cas: 101463-69-8
chebiid: CHEBI:39382
chemspiderid: 82863
dtxsid: DTXSID1041978
formula: C21H11Cl1F6N2O3
inchikey: RYLHNOVXKPXDIP-UHFFFAOYSA-N
norman_susdat_id: NS00003296
pubchem_cid: 91766
smiles: Fc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1NC(=O)NC(=O)c1c(F)cccc1F
inchi:
InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)


name: Lycopene, (5Z)-
cas: 101468-86-4
dtxsid: DTXSID40143940
formula: C40H56
inchikey: OAIJSZIZWZSQBC-IKZLVQEUSA-N
norman_susdat_id: NS00077026
smiles: CC(C)=CCCC(C)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)CCC=C(C)C
inchi:
InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27-,38-28+,39-29+,40-30+


name: Lomerizine
cas: 101477-54-7
chebiid: CHEBI:94682
dtxsid: DTXSID6048387
formula: C27H30F2N2O3
inchikey: JQSAYKKFZOSZGJ-UHFFFAOYSA-N
norman_susdat_id: NS00071599
pubchem_cid: 3949
smiles: COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC
inchi:
InChI=1S/C27H30F2N2O3/c1-32-24-13-8-21(26(33-2)27(24)34-3)18-30-14-16-31(17-15-30)25(19-4-9-22(28)10-5-19)20-6-11-23(29)12-7-20/h4-13,25H,14-18H2,1-3H3


cas: 10149-98-1
formula: C18H16N4O12S3
inchikey: ZDISUHHECSVSMD-UHFFFAOYSA-N
norman_susdat_id: NS00044337
pubchem_cid: 112014
smiles: O=C(O)C1=NN(C(=O)C1N=NC2=CC=C(C=C2)S(=O)(=O)CCOS(=O)(=O)O)C3=CC=C(C=C3)S(=O)(=O)O
name:
4,5-dihydro-5-oxo-4-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acid

inchi:
InChI=1/C18H16N4O12S3/c23-17-15(16(18(24)25)21-22(17)12-3-7-14(8-4-12)36(28,29)30)20-19-11-1-5-13(6-2-11)35(26,27)10-9-34-37(31,32)33/h1-8,15H,9-10H2,(H,24,25)(H,28,29,30)(H,31,32,33)


cas: 10150-26-2
chemspiderid: 74371
dtxsid: DTXSID9064974
formula: C23H20N2O12S3
inchikey: DAWSNWWSQZPXHP-UHFFFAOYSA-N
norman_susdat_id: NS00040584
pubchem_cid: 82409
smiles: COc1ccc(cc1Nc1cc(c(N)c2C(=O)c3ccccc3C(=O)c12)S(O)(=O)=O)S(=O)(=O)CCOS(O)(=O)=O
name:
2-Anthracenesulfonic acid, 1-amino-9,10-dihydro-4-[[2-methoxy-5-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-9,10-dioxo-

inchi:
InChI=1S/C23H20N2O12S3/c1-36-17-7-6-12(38(28,29)9-8-37-40(33,34)35)10-15(17)25-16-11-18(39(30,31)32)21(24)20-19(16)22(26)13-4-2-3-5-14(13)23(20)27/h2-7,10-11,25H,8-9,24H2,1H3,(H,30,31,32)(H,33,34,35)


name: Arotinolol
cas: 101540-26-5
dtxsid: DTXSID3022619
formula: C15H21N3O2S3
inchikey: BHIAIPWSVYSKJS-VIFPVBQESA-N
norman_susdat_id: NS00068611
pubchem_cid: 12797284
smiles: CC(C)(C)NC[C@H](O)CSc1nc(-c2ccc(C(N)=O)s2)cs1
inchi:
InChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)/t9-/m0/s1


name: 1-Ethyl-3-methylpyridin-1-ium nonafluorobutane-1-sulfonate
cas: 1015420-87-7
dtxsid: DTXSID70895607
formula: C12H12F9NO3S
inchikey: LTOPJNCLIAYPRS-UHFFFAOYSA-M
norman_susdat_id: NS00111421
smiles: CC[n+]1cccc(C)c1.[O-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C8H12N.C4HF9O3S/c1-3-9-6-4-5-8(2)7-9;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-7H,3H2,1-2H3;(H,14,15,16)/q+1;/p-1


name: 2-Naphthalenecarboxamide, 3-hydroxy-N-[3-(4-morpholinyl)propyl]-
cas: 10155-47-2
chemspiderid: 74376
dtxsid: DTXSID4064977
formula: C18H22N2O3
inchikey: OTEFEXJNJQIESQ-UHFFFAOYSA-N
norman_susdat_id: NS00023067
pubchem_cid: 82414
smiles: Oc1c(cc2ccccc2c1)C(=O)NCCCN1CCOCC1
inchi:
InChI=1S/C18H22N2O3/c21-17-13-15-5-2-1-4-14(15)12-16(17)18(22)19-6-3-7-20-8-10-23-11-9-20/h1-2,4-5,12-13,21H,3,6-11H2,(H,19,22)


name: 7-Bromo-3-hydroxy-N-(3-(morpholin-4-yl)propyl)naphthalene-2-carboxamide
cas: 10155-48-3
chemspiderid: 74377
dtxsid: DTXSID10143992
formula: C18H21Br1N2O3
inchikey: PVZXJTNWDZNFJH-UHFFFAOYSA-N
norman_susdat_id: NS00023068
pubchem_cid: 82415
smiles: Oc1c(cc2cc(Br)ccc2c1)C(=O)NCCCN1CCOCC1
inchi:
InChI=1S/C18H21BrN2O3/c19-15-3-2-13-12-17(22)16(11-14(13)10-15)18(23)20-4-1-5-21-6-8-24-9-7-21/h2-3,10-12,22H,1,4-9H2,(H,20,23)


name: 3-Hydroxy-7-methoxy-N-(3-(morpholino)propyl)naphthalene-2-carboxamide
cas: 10155-49-4
chemspiderid: 74378
dtxsid: DTXSID70143993
formula: C19H24N2O4
inchikey: LVWUUYNJAWJGTF-UHFFFAOYSA-N
norman_susdat_id: NS00023069
pubchem_cid: 82416
smiles: COc1cc2cc(C(=O)NCCCN3CCOCC3)c(O)cc2cc1
inchi:
InChI=1S/C19H24N2O4/c1-24-16-4-3-14-13-18(22)17(12-15(14)11-16)19(23)20-5-2-6-21-7-9-25-10-8-21/h3-4,11-13,22H,2,5-10H2,1H3,(H,20,23)


name: 2-[4-[(2-chloro-4-nitrophenyl)azo]-2,4-dihydro-5-methyl-3-oxo-3H-pyrazol-2-yl]ethyl carbanilate
cas: 10155-52-9
formula: C19H18ClN6O5
inchikey: TVLFDYXFHZZILW-UHFFFAOYSA-N
norman_susdat_id: NS00043838
pubchem_cid: 112016
smiles: O=C(OCCN1N=C(C)C(N=NC2=CC=C(C=C2Cl)[N+](=O)[O-])C1=O)NC=3C=CC=CC3
inchi:
InChI=1/C19H17ClN6O5/c1-12-17(23-22-16-8-7-14(26(29)30)11-15(16)20)18(27)25(24-12)9-10-31-19(28)21-13-5-3-2-4-6-13/h2-8,11,17H,9-10H2,1H3,(H,21,28)


name: 17beta-Trenbolone
cas: 10161-33-8
chebiid: CHEBI:35018
chemspiderid: 23383
dtxsid: DTXSID0034192
formula: C18H22O2
inchikey: MEHHPFQKXOUFFV-OWSLCNJRSA-N
norman_susdat_id: NS00007300
pubchem_cid: 25015
smiles: [H][C@@]12CC[C@H](O)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H]
inchi:
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15-,16+,17+,18+/m1/s1


name: Trenbolone acetate
cas: 10161-34-9
chemspiderid: 470910
dtxsid: DTXSID2046626
formula: C20H24O3
inchikey: CMRJPMODSSEAPL-FYQPLNBISA-N
norman_susdat_id: NS00021442
pubchem_cid: 540766
smiles: CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C
inchi:
InChI=1S/C20H24O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h9-11,17-19H,3-8H2,1-2H3/t17-,18+,19+,20+/m1/s1


name: 6-Hydroxy-2-imino-7-methyl-9-(5-O-phosphonopentofuranosyl)-3,9-dihydro-2H-purin-7-ium
cas: 10162-58-0
chebiid: CHEBI:17825
dtxsid: DTXSID80906399
formula: C11H17N5O8P
inchikey: AOKQNZVJJXPUQA-KQYNXXCUSA-O
norman_susdat_id: NS00069787
smiles: C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
inchi:
InChI=1S/C11H16N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H4-,12,13,14,19,20,21,22)/p+1/t4-,6-,7-,10-/m1/s1


name: Olomoucine
cas: 101622-51-9
chebiid: CHEBI:44661
chemspiderid: 4431
dtxsid: DTXSID90144068
formula: C15H18N6O1
inchikey: GTVPOLSIJWJJNY-UHFFFAOYSA-N
norman_susdat_id: NS00015168
pubchem_cid: 4592
smiles: CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO
inchi:
InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)


cas: 1016637-15-2
dtxsid: DTXSID30882735
norman_susdat_id: NS00109958
name:
Poly(hexane-1,6-diyl diisocyanate)-co-▒-hydro-¤ë-hydroxypoly(oxyethylene)-co-1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxyethyl)-N-methylbutane-1-sulfonamide-co-3-(trimethoxysilyl)propylamine


name: N-Desmethyl Clarithromycin (Clarithromycin met 2 -733)
cas: 101666-68-6
chemspiderid: 9247786
dtxsid: DTXSID10454111
formula: C37H67N1O13
inchikey: CIJTVUQEURKBDL-UHFFFAOYSA-N
norman_susdat_id: NS00000780
pubchem_cid: 13923912, 11072636
inchi:
InChI=1S/C37H67NO13/c1-14-25-37(10,44)30(41)20(4)27(39)18(2)16-36(9,46-13)32(51-34-28(40)24(38-11)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-35(8,45-12)31(42)23(7)48-26/h18-26,28-32,34,38,40-42,44H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1

smiles:
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC


name: C.I. Acid Red 97
cas: 10169-02-5
chemspiderid: 17215774
dtxsid: DTXSID1024419
formula: C32H22N4O8S2
inchikey: JCEBMROGCIEFRX-UUIOKUIJSA-L
norman_susdat_id: NS00019929
pubchem_cid: NA
inchi:
InChI=1S/C32H22N4O8S2/c37-27-15-9-19-5-1-3-7-23(19)31(27)35-33-21-11-13-25(29(17-21)45(39,40)41)26-14-12-22(18-30(26)46(42,43)44)34-36-32-24-8-4-2-6-20(24)10-16-28(32)38/h1-18,33-34H,(H,39,40,41)(H,42,43,44)/b35-31-,36-32-

smiles:
[Na+].[Na+].[O-]S(=O)(=O)c1c(ccc(N/N=C/2C(=O)C=Cc3ccccc23)c1)c1c(cc(N/N=C/2C(=O)C=Cc3ccccc23)cc1)S(=O)(=O)[O-]


cas: 10169-29-6
formula: C42H22N2O24S6
inchikey: XBPJUYZPVGGDEU-UHFFFAOYSA-H
norman_susdat_id: NS00043840
pubchem_cid: NA
name:
Hexasodium 6,18-dihydrodinaphtho[2,3-i:2',3'-i']benzo[1,2-a:4,5-a']dicarbazole-5,7,12,17,19,24-hexyl hexasulphate

inchi:
InChI=1/C42H22N2O24S6.6Na/c45-69(46,47)63-37-21-5-1-3-7-23(21)39(65-71(51,52)53)29-25(37)13-9-17-19-11-15-27-31(35(19)43-33(17)29)41(67-73(57,58)59)28-16-12-20-18-10-14-26-30(34(18)44-36(20)32(28)42(27)68-74(60,61)62)40(66-72(54,55)56)24-8-4-2-6-22(24)38(26)64-70(48,49)50;;;;;;/h1-16H,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;;;/q;6*+1/p-6

smiles:
[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])OC=1C=2C=CC=CC2C(OS(=O)(=O)[O-])=C3C4=NC=5C(C=CC6=C(OS(=O)(=O)[O-])C7=C8N=C9C(C=CC=%10C(OS(=O)(=O)[O-])=C%11C=CC=CC%11=C(OS(=O)(=O)[O-])C9%10)=C8C=CC7=C(OS(=O)(=O)[O-])C56)=C4C=CC13


cas: 10169-52-5
chemspiderid: 74383
dtxsid: DTXSID3064982
formula: C20H12Cl1N1O8S3
inchikey: VQNHJDZRCIAIHS-UHFFFAOYSA-L
norman_susdat_id: NS00020910
pubchem_cid: 82421
smiles: [Na+].[Na+].[O-]S(=O)(=O)Oc1c([nH]c2c1cccc2)c1c(OS(=O)(=O)[O-])c2c(s1)c1c(Cl)cccc1cc2
name:
1H-Indol-3-ol, 2-[9-chloro-3-(sulfooxy)naphtho[1,2-b]thien-2-yl]-, hydrogen sulfate (ester), disodium salt

inchi:
InChI=1S/C20H12ClNO8S3/c21-13-6-3-4-10-8-9-12-18(30-33(26,27)28)20(31-19(12)15(10)13)16-17(29-32(23,24)25)11-5-1-2-7-14(11)22-16/h1-9,22H,(H,23,24,25)(H,26,27,28)


name: Tetramethyl 3,8,13,18-tetrakis(2-methoxy-2-oxoethyl)-21H,23H-porphine-2,7,12,17-tetrapropionate
cas: 10170-03-3
dtxsid: DTXSID8064983
formula: C48H60N4O16
inchikey: NWFSMZINVPURHJ-UHFFFAOYSA-N
norman_susdat_id: NS00045029
pubchem_cid: NA
inchi:
InChI=1/C48H52N4O16/c1-61-41(53)13-9-25-29(17-45(57)65-5)37-22-34-27(11-15-43(55)63-3)31(19-47(59)67-7)39(51-34)24-36-28(12-16-44(56)64-4)32(20-48(60)68-8)40(52-36)23-35-26(10-14-42(54)62-2)30(18-46(58)66-6)38(50-35)21-33(25)49-37/h21-24H,9-20H2,1-8H3

smiles:
O=C(OC)CC=1C2=NC(=CC3=NC(=CC4=NC(=CC5=NC(=C2)C(=C5CC(=O)OC)CCC(=O)OC)C(=C4CC(=O)OC)CCC(=O)OC)C(=C3CC(=O)OC)CCC(=O)OC)C1CCC(=O)OC


name: 6,7-Dimethoxy-1-phenyl-3,4-dihydroisoquinoline
cas: 10172-39-1
chemspiderid: 540767
formula: C17H17N1O2
inchikey: WGTCMJBJRPKENJ-UHFFFAOYSA-N
norman_susdat_id: NS00015751
pubchem_cid: 622378
smiles: COC1=C(C=C2C(=C1)CCN=C2C3=CC=CC=C3)OC
inchi:
InChI=1S/C17H17NO2/c1-19-15-10-13-8-9-18-17(12-6-4-3-5-7-12)14(13)11-16(15)20-2/h3-7,10-11H,8-9H2,1-2H3


cas: 1017237-71-6
dtxsid: DTXSID50897664
norman_susdat_id: NS00110848
name:
Propanoic acid, 2,3,3,3-tetrafluoro-2-(trifluoromethyl)-, 1,1'-anhydride, reaction products with di-Et sulfate and potassium fluoride


cas: 1017277-36-9
dtxsid: DTXSID60882748
norman_susdat_id: NS00110976
name:
Poly(2,2,3,3-tetrafluoropropyl methacrylate)-co-(2,2,2-trifluoroethyl methacrylate)-co-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl methacrylate)-co-(methyl methacrylate)


name: Butyl(1-methylethoxy)magnesium
cas: 10175-15-2
formula: C7H16MgO
inchikey: NDFSZJQMAMXHHZ-UHFFFAOYSA-N
norman_susdat_id: NS00080954
smiles: CCCC[Mg]OC(C)C
inchi:
InChI=1/C4H9.C3H7O.Mg/c1-3-4-2;1-3(2)4;/h1,3-4H2,2H3;3H,1-2H3;/q;-1;+1/rC7H16MgO/c1-4-5-6-8-9-7(2)3/h7H,4-6H2,1-3H3


name: Zinc dibutyl bis[[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]phosphonate]
cas: 10175-95-8
formula: C19H33O4P.1/2Zn
inchikey: JXBMLLSGNATXRM-UHFFFAOYSA-L
norman_susdat_id: NS00080955
smiles: CCCCOP(=O)(Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)O[Zn]OP(=O)(Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)OCCCC
inchi:
InChI=1/2C19H33O4P.Zn/c2*1-8-9-10-23-24(21,22)13-14-11-15(18(2,3)4)17(20)16(12-14)19(5,6)7;/h2*11-12,20H,8-10,13H2,1-7H3,(H,21,22);/q;;+2/p-2/rC38H64O8P2Zn/c1-15-17-19-43-47(41,25-27-21-29(35(3,4)5)33(39)30(22-27)36(6,7)8)45-49-46-48(42,44-20-18-16-2)26-28-23-31(37(9,10)11)34(40)32(24-28)38(12,13)14/h21-24,39-40H,15-20,25-26H2,1-14H3


name: Phenyl 2,4,6-tri-O-benzyl-3-O-prop-2-en-1-yl-1-thio-alpha-L-allopyranoside
cas: 1017587-57-3
chemspiderid: 28468423
dtxsid: DTXSID50693683
formula: C36H38O5S
inchikey: OZARVANREPUDBF-XYPUQJIVSA-N
norman_susdat_id: NS00000975
pubchem_cid: 77620906
smiles: C=CCO[C@H]1[C@@H](OCC2=CC=CC=C2)[C@H](COCC2=CC=CC=C2)O[C@@H](SC2=CC=CC=C2)[C@H]1OCC1=CC=CC=C1
inchi:
InChI=1S/C36H38O5S/c1-2-23-38-34-33(39-25-29-17-9-4-10-18-29)32(27-37-24-28-15-7-3-8-16-28)41-36(42-31-21-13-6-14-22-31)35(34)40-26-30-19-11-5-12-20-30/h2-22,32-36H,1,23-27H2/t32-,33-,34-,35-,36-/m0/s1


name: Gitoformate
cas: 10176-39-3
chemspiderid: 16736524
dtxsid: DTXSID80144173
formula: C46H64O19
inchikey: ATFNYUIQOXEFIY-ZDEJTYRXSA-N
norman_susdat_id: NS00023083
pubchem_cid: 71300371
inchi:
InChI=1S/C46H64O19/c1-24-41(59-23-51)32(55-19-47)14-38(60-24)64-43-26(3)62-39(16-34(43)57-21-49)65-42-25(2)61-37(15-33(42)56-20-48)63-29-8-10-44(4)28(13-29)6-7-31-30(44)9-11-45(5)40(27-12-36(52)54-18-27)35(58-22-50)17-46(31,45)53/h12,19-26,28-35,37-43,53H,6-11,13-18H2,1-5H3/t24-,25+,26-,28+,29+,30-,31+,32+,33+,34-,35+,37-,38-,39+,40+,41-,42+,43+,44+,45+,46-/m1/s1

smiles:
CC1OC(CC(OC=O)C1OC=O)OC1C(C)OC(CC1OC=O)OC1C(C)OC(CC1OC=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(CC32O)OC=O)C2=CC(=O)OC2)C1


name: Angustibalin
cas: 10180-86-6
chebiid: CHEBI:2723
chemspiderid: 390661
dtxsid: DTXSID60144191
formula: C17H20O5
inchikey: DCNRYQODUSSOKC-HKHYKUHTSA-N
norman_susdat_id: NS00010543
pubchem_cid: 442142
smiles: C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C)C(=C)C(=O)O2
inchi:
InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12-,14-,15+,17+/m1/s1


name: 9-(4-aminophenyl)acridin-3-amine nitrate
cas: 10181-37-0
dtxsid: DTXSID40144194
formula: C19H15N3
inchikey: QOXAQWDBAHKGBG-UHFFFAOYSA-N
norman_susdat_id: NS00044469
pubchem_cid: 44135890
smiles: O=[N+]([O-])O.N=1C=2C=CC=CC2C(C=3C=CC(N)=CC3)=C4C=CC(N)=CC14
inchi:
InChI=1/C19H15N3.HNO3/c20-13-7-5-12(6-8-13)19-15-3-1-2-4-17(15)22-18-11-14(21)9-10-16(18)19;2-1(3)4/h1-11H,20-21H2;(H,2,3,4)


name: 5,6-dihydroxynaphtho[2,3-f]quinoline-7,12-dione, compound with monosodium sulphite (1:2)
cas: 10181-46-1
dtxsid: DTXSID90906643
formula: C17H9NO4
inchikey: XNHVQYPDBHMTLH-UHFFFAOYSA-J
norman_susdat_id: NS00044470
pubchem_cid: NA
smiles: [Na+].[Na+].[Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C3=C4C=CC=NC4=C(O)C(O)=C13.O=S([O-])[O-].O=S([O-])[O-]
inchi:
InChI=1/C17H9NO4.4Na.2H2O3S/c19-14-8-4-1-2-5-9(8)15(20)12-11(14)10-6-3-7-18-13(10)17(22)16(12)21;;;;;2*1-4(2)3/h1-7,21-22H;;;;;2*(H2,1,2,3)/q;4*+1;;/p-4


name: N,N',N'',N'''-(1,5-pentanediylidene)tetrakismethacrylamide
cas: 101810-92-8
dtxsid: DTXSID50906644
formula: C21H32N4O4
inchikey: HZCZYBXRDUQHHO-UHFFFAOYSA-N
norman_susdat_id: NS00065606
pubchem_cid: 113598
smiles: O=C(NC(NC(=O)C(=C)C)CCCC(NC(=O)C(=C)C)NC(=O)C(=C)C)C(=C)C
inchi:
InChI=1/C21H32N4O4/c1-12(2)18(26)22-16(23-19(27)13(3)4)10-9-11-17(24-20(28)14(5)6)25-21(29)15(7)8/h16-17H,1,3,5,7,9-11H2,2,4,6,8H3,(H,22,26)(H,23,27)(H,24,28)(H,25,29)


name: Butenafine
cas: 101827-46-7
chebiid: CHEBI:3238
dtxsid: DTXSID7040657
formula: C23H27N
inchikey: ABJKWBDEJIDSJZ-UHFFFAOYSA-N
norman_susdat_id: NS00068556
pubchem_cid: 2484
smiles: CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
inchi:
InChI=1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3


name: Clazuril
cas: 101831-36-1
chemspiderid: 53093
formula: C17H10Cl2N4O2
inchikey: QUUTUGLQZLNABV-UHFFFAOYSA-N
norman_susdat_id: NS00040609
pubchem_cid: 58901
smiles: Clc1ccc(cc1)C(C#N)c1ccc(cc1Cl)-n1ncc(=O)[nH]c1=O
inchi:
InChI=1S/C17H10Cl2N4O2/c18-11-3-1-10(2-4-11)14(8-20)13-6-5-12(7-15(13)19)23-17(25)22-16(24)9-21-23/h1-7,9,14H,(H,22,24,25)


name: Diclazuril
cas: 101831-37-2
chebiid: CHEBI:95118
chemspiderid: 401855
dtxsid: DTXSID4046787
formula: C17H9Cl3N4O2
inchikey: ZSZFUDFOPOMEET-UHFFFAOYSA-N
norman_susdat_id: NS00000688
pubchem_cid: 456389
smiles: C1=CC(=CC=C1C(C#N)C2=C(C=C(C=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl
inchi:
InChI=1S/C17H9Cl3N4O2/c18-10-3-1-9(2-4-10)12(7-21)16-13(19)5-11(6-14(16)20)24-17(26)23-15(25)8-22-24/h1-6,8,12H,(H,23,25,26)


name: Anecortave
cas: 10184-70-0
dtxsid: DTXSID70144268
formula: C21H28O4
inchikey: BCFCRXOJOFDUMZ-ONKRVSLGSA-N
norman_susdat_id: NS00069588
pubchem_cid: 7074810
smiles: C[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
inchi:
InChI=1S/C21H28O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h6,11,15,17,22,25H,3-5,7-10,12H2,1-2H3/t15-,17+,19+,20+,21+/m1/s1


name: Acetyl-alpha-methylfentanyl
cas: 101860-00-8
formula: C22H28N2O
inchikey: OKTLVZBUKMRPLL-UHFFFAOYSA-N
norman_susdat_id: NS00101181
smiles: CC(CC1=CC=CC=C1)N2CCC(CC2)N(C3=CC=CC=C3)C(=O)C
inchi:
InChI=1S/C22H28N2O/c1-18(17-20-9-5-3-6-10-20)23-15-13-22(14-16-23)24(19(2)25)21-11-7-4-8-12-21/h3-12,18,22H,13-17H2,1-2H3


name: Sodium hydrogen 2,2'-methylenebis[4-chlorophenolate]
cas: 10187-52-7
formula: C13H10Cl2O2.Na
inchikey: DDJNZEZALAEEON-UHFFFAOYSA-L
norman_susdat_id: NS00080994
smiles: [Na+].[O-]c1ccc(Cl)cc1Cc2cc(Cl)ccc2[O-]
inchi:
InChI=1/C13H10Cl2O2.Na/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17;/h1-4,6-7,16-17H,5H2;/q;+1/p-2


name: LX-4211
cas: 1018899-04-1
dtxsid: DTXSID20144314
formula: C21H25ClO5S
inchikey: QKDRXGFQVGOQKS-CRSSMBPESA-N
norman_susdat_id: NS00073087
pubchem_cid: 24831714
smiles: CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
inchi:
InChI=1S/C21H25ClO5S/c1-3-26-15-7-4-12(5-8-15)10-14-11-13(6-9-16(14)22)20-18(24)17(23)19(25)21(27-20)28-2/h4-9,11,17-21,23-25H,3,10H2,1-2H3/t17-,18-,19+,20+,21-/m1/s1


cas: 10189-42-1
dtxsid: DTXSID50884453
formula: C23H26Cl2N5O2S
inchikey: RTNVCVGNGYYACF-UHFFFAOYSA-M
norman_susdat_id: NS00045030
pubchem_cid: 82433
smiles: [Cl-].O=S(=O)(C1=CC(Cl)=C(N=NC2=CC=C(C=C2)N(CC)CC[N+]=3C=CC=CC3)C(Cl)=C1)N(C)C
name:
1-[2-[[4-[[2,6-dichloro-4-[(dimethylamino)sulphonyl]phenyl]azo]phenyl]ethylamino]ethyl]pyridinium chloride

inchi:
InChI=1/C23H26Cl2N5O2S.ClH/c1-4-30(15-14-29-12-6-5-7-13-29)19-10-8-18(9-11-19)26-27-23-21(24)16-20(17-22(23)25)33(31,32)28(2)3;/h5-13,16-17H,4,14-15H2,1-3H3;1H/q+1;/p-1


cas: 101896-21-3
chemspiderid: 21167829
dtxsid: DTXSID20144319
formula: C19H24F19N2O8P1
inchikey: UQHBROJZQLWASU-UHFFFAOYSA-N
norman_susdat_id: NS00018727
pubchem_cid: 44152558
smiles: OCCN(CCO)OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ON(CCO)CCO
name:
3,7-Bis(2-hydroxyethyl)-5-(((perfluorononyl)ethyl)oxy)-4,6-dioxa-3,7-diaza-5-phosphanonane-1,9-diol 5-oxide

inchi:
InChI=1S/C19H24F19N2O8P/c20-11(21,1-10-46-49(45,47-39(2-6-41)3-7-42)48-40(4-8-43)5-9-44)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)38/h41-44H,1-10H2


name: 1,1-Bis((perfluoro-1-nonyl)ethyloxy)-N-(2-hydroxyethyl)-2-oxa-3-aza-1-phosphapentan-5-ol 1-oxide
cas: 101896-22-4
chemspiderid: 21167830
dtxsid: DTXSID30144320
formula: C26H18F38N1O6P1
inchikey: SCLANBGRWSJHLY-UHFFFAOYSA-N
norman_susdat_id: NS00011070
pubchem_cid: 44146560
inchi:
InChI=1S/C26H18F38NO6P/c27-9(28,11(31,32)13(35,36)15(39,40)17(43,44)19(47,48)21(51,52)23(55,56)25(59,60)61)1-7-69-72(68,71-65(3-5-66)4-6-67)70-8-2-10(29,30)12(33,34)14(37,38)16(41,42)18(45,46)20(49,50)22(53,54)24(57,58)26(62,63)64/h66-67H,1-8H2

smiles:
OCCN(CCO)O[P](=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F


name: 7-amino-3,6,10-triethyl-2-(ethylimino)-2,10-dihydrophenoxazin-5-ium perchlorate
cas: 101896-25-7
formula: C20H26N3O
inchikey: AWOSNSWGHWENJI-UHFFFAOYSA-M
norman_susdat_id: NS00066063
pubchem_cid: NA
smiles: O=Cl(=O)(=O)[O-].N(=C1C=C2C(=[O+]C=3C(=CC=C(N)C3CC)N2CC)C=C1CC)CC
inchi:
InChI=1/C20H26N3O.ClHO4/c1-5-13-11-19-18(12-16(13)22-7-3)23(8-4)17-10-9-15(21)14(6-2)20(17)24-19;2-1(3,4)5/h9-12H,5-8,21H2,1-4H3;(H,2,3,4,5)/q+1;/p-1


cas: 101896-32-6
dtxsid: DTXSID60897650
norman_susdat_id: NS00111189
name:
2-Propenoic acid, 2-methyl-, 3-chloro-2-hydroxypropyl ester, polymer with α-fluoro-ω-[2-[(2-methyl-1-oxo-2-propen-1-yl)oxy]ethyl]poly(difluoromethylene)


name: Isodomoic acid A
cas: 101899-44-9
chebiid: CHEBI:176782
dtxsid: DTXSID60880087
formula: C15H21NO6
inchikey: DDAJBUQQWFXHDM-UUYKTWPLSA-N
norman_susdat_id: NS00075605
smiles: CC(=CCC=C(/C)C(O)=O)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O
inchi:
InChI=1/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h4-5,10-11,13,16H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b8-4-,9-5+/t10-,11+,13-/s2


name: Sodium p-[(2,4-diaminophenyl)azo]benzenesulphonate
cas: 10190-66-6
formula: C12H12N4O3S
inchikey: UMTLYUSRNLIFQI-UHFFFAOYSA-M
norman_susdat_id: NS00044488
pubchem_cid: 25036
smiles: [Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N)C=C2N)C=C1
inchi:
InChI=1/C12H12N4O3S.Na/c13-8-1-6-12(11(14)7-8)16-15-9-2-4-10(5-3-9)20(17,18)19;/h1-7H,13-14H2,(H,17,18,19);/q;+1/p-1


cas: 10190-68-8
dtxsid: DTXSID10889585
formula: C25H22N4O9S3
inchikey: WLDNGJFRVWQASY-UHFFFAOYSA-L
norman_susdat_id: NS00043842
pubchem_cid: 25038
name:
Disodium 2-[4-[[1-[[(2-methoxyphenyl)amino]carbonyl]-2-oxopropyl]azo]-3-sulphonatophenyl]-6-methylbenzothiazole-7-sulphonate

inchi:
InChI=1/C25H22N4O9S3.2Na/c1-13-8-10-18-22(23(13)41(35,36)37)39-25(27-18)15-9-11-17(20(12-15)40(32,33)34)28-29-21(14(2)30)24(31)26-16-6-4-5-7-19(16)38-3;;/h4-12,21H,1-3H3,(H,26,31)(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2

smiles:
[Na+].[Na+].O=C(NC=1C=CC=CC1OC)C(N=NC2=CC=C(C=C2S(=O)(=O)[O-])C3=NC=4C=CC(=C(C4S3)S(=O)(=O)[O-])C)C(=O)C


cas: 10190-69-9
dtxsid: DTXSID10884454
formula: C31H23N5O5S3
inchikey: UOCPPEFICVBBME-UHFFFAOYSA-M
norman_susdat_id: NS00045031
pubchem_cid: 112020
name:
Sodium 6-methyl-2'-[4-[[2-oxo-1-[(phenylamino)carbonyl]propyl]azo]phenyl][2,6'-bibenzothiazole]-7-sulphonate

inchi:
InChI=1/C31H23N5O5S3.Na/c1-17-8-14-24-27(28(17)44(39,40)41)43-31(34-24)20-11-15-23-25(16-20)42-30(33-23)19-9-12-22(13-10-19)35-36-26(18(2)37)29(38)32-21-6-4-3-5-7-21;/h3-16,26H,1-2H3,(H,32,38)(H,39,40,41);/q;+1/p-1

smiles:
[Na+].O=C(NC=1C=CC=CC1)C(N=NC2=CC=C(C=C2)C3=NC4=CC=C(C=C4S3)C5=NC=6C=CC(=C(C6S5)S(=O)(=O)[O-])C)C(=O)C


name: Sodium 8-methoxy-6-nitrophenanthro[3,4-d]-1,3-dioxole-5-carboxylate
cas: 10190-99-5
formula: C17H11NO7.Na
inchikey: BQVOPWJSBBMGBR-UHFFFAOYSA-M
norman_susdat_id: NS00080607
smiles: [Na+].COc1cccc2c1cc(c3c(cc4OCOc4c23)C(=O)[O-])[N+](=O)[O-]
inchi:
InChI=1/C17H11NO7.Na/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13;/h2-6H,7H2,1H3,(H,19,20);/q;+1/p-1


name: Pefurazoate
cas: 101903-30-4
chebiid: CHEBI:83845
chemspiderid: 84434
dtxsid: DTXSID4057920
formula: C18H23N3O4
inchikey: WBTYBAGIHOISOQ-UHFFFAOYNA-N
norman_susdat_id: NS00021446
pubchem_cid: NA
smiles: CCC(N(Cc1ccco1)C(=O)n1ccnc1)C(=O)OCCCC=C
inchi:
InChI=1S/C18H23N3O4/c1-3-5-6-11-25-17(22)16(4-2)21(13-15-8-7-12-24-15)18(23)20-10-9-19-14-20/h3,7-10,12,14,16H,1,4-6,11,13H2,2H3/t16-/m1/s1


name: Aspecioside
cas: 101915-75-7
chebiid: CHEBI:2878
chemspiderid: 390422
dtxsid: DTXSID40331643
formula: C29H42O10
inchikey: BEDAFJYDKDOALK-FHLCUQDTSA-N
norman_susdat_id: NS00094710
pubchem_cid: 441845
inchi:
InChI=1S/C29H42O10/c1-13-22(32)23(33)24(34)25(37-13)38-16-4-6-26(2)15(9-16)10-20-29(39-20)18(26)11-19(30)27(3)17(5-7-28(27,29)35)14-8-21(31)36-12-14/h8,13,15-20,22-25,30,32-35H,4-7,9-12H2,1-3H3/t13-,15-,16+,17-,18-,19-,20+,22-,23-,24-,25+,26+,27+,28-,29-/m1/s1

smiles:
C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](C[C@@H]4O[C@]44[C@@H]3C[C@@H](O)[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)[C@H](O)[C@H](O)[C@@H]1O


name: 7-allylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic anhydride
cas: 10193-26-7
dtxsid: DTXSID60906832
formula: C24H26O7
inchikey: XSDXXXOVLFFEBY-UHFFFAOYSA-N
norman_susdat_id: NS00044547
pubchem_cid: 21118858
smiles: O=C(O)C1C2C=CC(C1C(=O)OC(=O)C3C4C=CC(C3C(=O)O)C4CC=C)C2CC=C
inchi:
InChI=1/C24H26O7/c1-3-5-11-13-7-9-15(11)19(17(13)21(25)26)23(29)31-24(30)20-16-10-8-14(12(16)6-4-2)18(20)22(27)28/h3-4,7-20H,1-2,5-6H2,(H,25,26)(H,27,28)


name: Acetic acid, mercapto-, 2,2-bis[[(mercaptoacetyl)oxy]methyl]-1,3-propanediyl ester
cas: 10193-99-4
chemspiderid: 74400
dtxsid: DTXSID8064989
formula: C13H20O8S4
inchikey: RUDUCNPHDIMQCY-UHFFFAOYSA-N
norman_susdat_id: NS00021447
pubchem_cid: 82441
smiles: SCC(=O)OCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS
inchi:
InChI=1S/C13H20O8S4/c14-9(1-22)18-5-13(6-19-10(15)2-23,7-20-11(16)3-24)8-21-12(17)4-25/h22-25H,1-8H2


name: 1H,1H,2H,2H-Perfluorodecyltriethoxysilane
cas: 101947-16-4
dtxsid: DTXSID40144396
formula: C16H19F17O3Si
inchikey: MLXDKRSDUJLNAB-UHFFFAOYSA-N
norman_susdat_id: NS00110179
smiles: CCO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OCC)OCC
inchi:
InChI=1S/C16H19F17O3Si/c1-4-34-37(35-5-2,36-6-3)8-7-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h4-8H2,1-3H3


name: Phenol, 4-[[4-[[4-(2-hydroxyethoxy)phenyl]azo]-2-methoxy-5-methylphenyl]azo]-
cas: 10196-13-1
dtxsid: DTXSID7064992
formula: C22H22N4O4
inchikey: CSYOIBKALOSKGZ-UHFFFAOYSA-N
norman_susdat_id: NS00043902
pubchem_cid: 82443
smiles: OC1=CC=C(N=NC2=CC(=C(N=NC3=CC=C(OCCO)C=C3)C=C2OC)C)C=C1
inchi:
InChI=1/C22H22N4O4/c1-15-13-21(26-24-16-3-7-18(28)8-4-16)22(29-2)14-20(15)25-23-17-5-9-19(10-6-17)30-12-11-27/h3-10,13-14,27-28H,11-12H2,1-2H3


name: Strontium distearate
cas: 10196-69-7
formula: C18H36O2.1/2Sr
inchikey: FRKHZXHEZFADLA-UHFFFAOYSA-L
norman_susdat_id: NS00080978
smiles: [Sr+2].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-]
inchi:
InChI=1/2C18H36O2.Sr/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2


name: 3,3-Bis(4-hydroxyphenyl)-n-hexane
cas: 10196-77-7
chemspiderid: 13214417
formula: C18H22O2
inchikey: REYSHDMIUDQSOG-UHFFFAOYSA-N
norman_susdat_id: NS00005958
pubchem_cid: 22996911
smiles: CCCC(CC)(c1ccc(O)cc1)c1ccc(O)cc1
inchi:
InChI=1S/C18H22O2/c1-3-13-18(4-2,14-5-9-16(19)10-6-14)15-7-11-17(20)12-8-15/h5-12,19-20H,3-4,13H2,1-2H3


name: Sitamaquine
cas: 1019640-33-5
dtxsid: DTXSID70206395
formula: C21H33N3O
inchikey: RVAKDGYPIVSYEU-UHFFFAOYSA-N
norman_susdat_id: NS00068591
pubchem_cid: 42548
smiles: CCN(CC)CCCCCCNc1cc(OC)cc2c(C)ccnc12
inchi:
InChI=1S/C21H33N3O/c1-5-24(6-2)14-10-8-7-9-12-22-20-16-18(25-4)15-19-17(3)11-13-23-21(19)20/h11,13,15-16,22H,5-10,12,14H2,1-4H3


name: 4-(6-carboxy-6-methylhexa-2,4-dien-2-yl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
cas: 101977-26-8
dtxsid: DTXSID60864483
formula: C15H21NO6
inchikey: VZFRNCSOCOPNDB-PQKHEMERSA-N
norman_susdat_id: NS00070874
pubchem_cid: 6442551
smiles: C/C(=C/C=C[C@@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
inchi:
InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3-,8-4-/t9-,10+,11-,13+/m1/s1


name: Atenolol met 11 - 283
cas: 1019771-90-4
chemspiderid: NA
formula: C14H21N1O5
inchikey: RVSFHCVOJGTJCS-UHFFFAOYSA-N
norman_susdat_id: NS00000763
pubchem_cid: NA
smiles: O(c1c(O)cc(CC(O)=O)cc1)CC(CNC(C)C)O
inchi:
InChI=1S/C14H21NO5/c1-9(2)15-7-11(16)8-20-13-4-3-10(5-12(13)17)6-14(18)19/h3-5,9,11,15-17H,6-8H2,1-2H3,(H,18,19)


name: Taxine I
cas: 101981-13-9
formula: C37H49NO10
inchikey: ZJHORUWDAUIHTD-SXZASWAZSA-N
norman_susdat_id: NS00093885
smiles:
CC1=C2[C@H]([C@@H]([C@]3(C)CC[C@@H](C(=C)[C@H]3[C@@H]([C@](CC1=O)(C2(C)C)O)OC(=O)C)OC(=O)C[C@H](c1ccccc1)N(C)C)OC(=O)C)OC(=O)C


name: (1E)-2,6-Dimethylhepta-1,5-dien-1-yl phenylacetate
cas: 102-22-7
chebiid: CHEBI:173940
chemspiderid: 4517973
dtxsid: DTXSID1051513
formula: C18H24O2
inchikey: UXAIJXIHZDZMSK-FOWTUZBSSA-N
norman_susdat_id: NS00012504
pubchem_cid: 5366044
smiles: CC(C)=CCC/C(C)=C/COC(=O)Cc1ccccc1
inchi:
InChI=1S/C18H24O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,8,10-12H,7,9,13-14H2,1-3H3/b16-12+


name: (3,4-dichlorobenzyl)dodecyldimethylammonium chloride
cas: 102-30-7
dtxsid: DTXSID9042091
formula: C21H36Cl2N
inchikey: YWMSPYAVKFABPD-UHFFFAOYSA-M
norman_susdat_id: NS00041297
pubchem_cid: 7605
smiles: [Cl-].ClC1=CC=C(C=C1Cl)C[N+](C)(C)CCCCCCCCCCCC
inchi:
InChI=1/C21H36Cl2N.ClH/c1-4-5-6-7-8-9-10-11-12-13-16-24(2,3)18-19-14-15-20(22)21(23)17-19;/h14-15,17H,4-13,16,18H2,1-3H3;1H/q+1;/p-1


name: 9-(sulphooxy)octadecanoic acid
cas: 102-72-7
dtxsid: DTXSID50860893
formula: C18H36O6S
inchikey: FISKBOUWERTLRE-UHFFFAOYSA-N
norman_susdat_id: NS00041499
pubchem_cid: 101574
smiles: O=C(O)CCCCCCCC(OS(=O)(=O)O)CCCCCCCCC
inchi:
InChI=1/C18H36O6S/c1-2-3-4-5-6-8-11-14-17(24-25(21,22)23)15-12-9-7-10-13-16-18(19)20/h17H,2-16H2,1H3,(H,19,20)(H,21,22,23)


name: Tridodecylamine
cas: 102-87-4
chebiid: CHEBI:134485
chemspiderid: 7342
dtxsid: DTXSID8047056
formula: C36H75N1
inchikey: SWZDQOUHBYYPJD-UHFFFAOYSA-N
norman_susdat_id: NS00014180
pubchem_cid: 7624
smiles: CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC
inchi:
InChI=1S/C36H75N/c1-4-7-10-13-16-19-22-25-28-31-34-37(35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3/h4-36H2,1-3H3


name: 1,3,5-Triazine-2,4,6-triamine, N,N',N''-tris(2,4,6-trinitrophenyl)-
cas: 10201-29-3
chemspiderid: 10556320
dtxsid: DTXSID7064996
formula: C21H9N15O18
inchikey: YALJOHGBIWCGFV-UHFFFAOYSA-N
norman_susdat_id: NS00023099
pubchem_cid: NA
inchi:
InChI=1S/C21H9N15O18/c37-28(38)7-1-10(31(43)44)16(11(2-7)32(45)46)22-19-25-20(23-17-12(33(47)48)3-8(29(39)40)4-13(17)34(49)50)27-21(26-19)24-18-14(35(51)52)5-9(30(41)42)6-15(18)36(53)54/h1-6H,(H3,22,23,24,25,26,27)

smiles:
[O-][N+](=O)c1cc(c(Nc2nc(Nc3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])nc(Nc3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])n2)c(c1)[N+](=O)[O-])[N+](=O)[O-]


name: Rebastinib
cas: 1020172-07-9
chebiid: CHEBI:62166
dtxsid: DTXSID40144533
formula: C30H28FN7O3
inchikey: WVXNSAVVKYZVOE-UHFFFAOYSA-N
norman_susdat_id: NS00072865
pubchem_cid: 25066467
smiles: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1
inchi:
InChI=1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40)


name: Benzamidenafil
cas: 1020251-53-9
chemspiderid: 8286399
formula: C19H23N3O6
inchikey: ZISFCTXLAXIEMV-UHFFFAOYSA-N
norman_susdat_id: NS00004682
pubchem_cid: 10110873
smiles: COc1ccc(CN=C(O)c2cc(ccc2NC(C)CO)N(=O)=O)cc1OC
inchi:
InChI=1S/C19H23N3O6/c1-12(11-23)21-16-6-5-14(22(25)26)9-15(16)19(24)20-10-13-4-7-17(27-2)18(8-13)28-3/h4-9,12,21,23H,10-11H2,1-3H3,(H,20,24)


name: Glcnac6p
cas: 102029-88-9
dtxsid: DTXSID50869366
formula: C8H16NO9P
inchikey: BRGMHAYQAZFZDJ-PVFLNQBWSA-N
norman_susdat_id: NS00069801
pubchem_cid: 439219
smiles: CC(=O)N[C@H]1[C@@H](O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
inchi:
InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8+/m1/s1


name: PF-04457845
cas: 1020315-31-4
dtxsid: DTXSID00144539
formula: C23H20F3N5O2
inchikey: BATCTBJIJJEPHM-UHFFFAOYSA-N
norman_susdat_id: NS00072877
pubchem_cid: 24771824
smiles: O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
inchi:
InChI=1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32)


name: N,N-Diethyl-4-(6-methylbenzothiazol-2-yl)aniline
cas: 10205-63-7
chemspiderid: 74409
dtxsid: DTXSID70144561
formula: C18H20N2S1
inchikey: YEMJQXMSJPHNFJ-UHFFFAOYSA-N
norman_susdat_id: NS00023108
pubchem_cid: 82451
smiles: CCN(CC)c1ccc(cc1)c1nc2c(s1)cc(C)cc2
inchi:
InChI=1S/C18H20N2S/c1-4-20(5-2)15-9-7-14(8-10-15)18-19-16-11-6-13(3)12-17(16)21-18/h6-12H,4-5H2,1-3H3


name: Cephacetrile
cas: 10206-21-0
chemspiderid: 10442716
dtxsid: DTXSID0022779
formula: C13H13N3O6S1
inchikey: RRYMAQUWDLIUPV-UHFFFAOYSA-N
norman_susdat_id: NS00003153
pubchem_cid: 13035349
smiles: CC(=O)OCC1=C(N2C(SC1)C(NC(=O)CC#N)C2=O)C(O)=O
inchi:
InChI=1S/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21)


name: Sulfadiazine-d4
cas: 1020719-78-1
chemspiderid: 23937186
dtxsid: DTXSID30662195
formula: C10H10N4O2S
inchikey: SEEPANYCNGTZFQ-QFFDRWTDSA-N
norman_susdat_id: NS00101027
pubchem_cid: 45040435
smiles: [2H]c1c(c(c(c(c1N)[2H])[2H])S(=O)(=O)Nc2ncccn2)[2H]
inchi:
InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)/i2D,3D,4D,5D


name: alpha-Muurolene
cas: 10208-80-7
chebiid: CHEBI:64797
dtxsid: DTXSID90144629
formula: C15H24
inchikey: QMAYBMKBYCGXDH-ZNMIVQPWSA-N
norman_susdat_id: NS00095990
smiles: CC(C)[C@@H]1CC=C(C)[C@H]2CCC(C)=C[C@@H]12
inchi:
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14+,15-/m0/s1


cas: 10209-09-3
formula: C29H28N2O6S
inchikey: LCRVLXSXMGVJHV-UHFFFAOYSA-N
norman_susdat_id: NS00080980
smiles: CC1(C)C(N2C(C(NC(=O)COc3ccccc3)C2=O)S1=O)C(=O)OC(c4ccccc4)c5ccccc5
name:
Diphenylmethyl [2S-(2a,5a,6ß)]-3,3-dimethyl-7-oxo-6-(phenoxyacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4-oxide

inchi:
InChI=1/C29H28N2O6S/c1-29(2)25(28(34)37-24(19-12-6-3-7-13-19)20-14-8-4-9-15-20)31-26(33)23(27(31)38(29)35)30-22(32)18-36-21-16-10-5-11-17-21/h3-17,23-25,27H,18H2,1-2H3,(H,30,32)


cas: 10209-10-6
dtxsid: DTXSID00907080
formula: C29H26N2O5S
inchikey: AUNFRQANODILJJ-CUBQBAPOSA-N
norman_susdat_id: NS00044597
pubchem_cid: 13968218
smiles: O=C(OC(C=1C=CC=CC1)C=2C=CC=CC2)C3=C(C)CSC4N3C(=O)C4NC(=O)COC=5C=CC=CC5
name:
Diphenylmethyl (6R-trans)-3-methyl-8-oxo-7-(phenoxyacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

inchi:
InChI=1/C29H26N2O5S/c1-19-18-37-28-24(30-23(32)17-35-22-15-9-4-10-16-22)27(33)31(28)25(19)29(34)36-26(20-11-5-2-6-12-20)21-13-7-3-8-14-21/h2-16,24,26,28H,17-18H2,1H3,(H,30,32)


name: 2-methyl-N-octadecylaziridine-1-carboxamide
cas: 10212-58-5
dtxsid: DTXSID90864234
formula: C22H44N2O
inchikey: ZWCLYJFNWMDODI-UHFFFAOYSA-N
norman_susdat_id: NS00044598
pubchem_cid: 93060
smiles: O=C(NCCCCCCCCCCCCCCCCCC)N1CC1C
inchi:
InChI=1/C22H44N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-22(25)24-20-21(24)2/h21H,3-20H2,1-2H3,(H,23,25)


name: Adenosine-5'-diphosphoglucose
cas: 102129-65-7
chebiid: CHEBI:15751
chemspiderid: 17346198
formula: C16H25N5O15P2
inchikey: WFPZSXYXPSUOPY-ROYWQJLOSA-N
norman_susdat_id: NS00015209
pubchem_cid: 16500
inchi:
InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1

smiles:
OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)O)O)[C@@H]([C@H]([C@@H]1O)O)O


name: 2,2'-(Octadecylimino)diethanol
cas: 10213-78-2
chemspiderid: 55414
dtxsid: DTXSID3036311
formula: C22H47N1O2
inchikey: NDLNTMNRNCENRZ-UHFFFAOYSA-N
norman_susdat_id: NS00013945
pubchem_cid: 61494
smiles: CCCCCCCCCCCCCCCCCCN(CCO)CCO
inchi:
InChI=1S/C22H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21-24)20-22-25/h24-25H,2-22H2,1H3


name: Sodium 6-[(4-amino-m-tolyl)azo]toluene-3-sulphonate
cas: 10213-99-7
formula: C14H15N3O3S.Na
inchikey: CKZGHZKZVVYPFS-UHFFFAOYSA-M
norman_susdat_id: NS00081292
smiles: [Na+].[O-]S(=O)(=O)c2ccc(N=Nc1cc(C)c(N)cc1)c(C)c2
inchi:
InChI=1/C14H15N3O3S.Na/c1-9-7-11(3-5-13(9)15)16-17-14-6-4-12(8-10(14)2)21(18,19)20;/h3-8H,15H2,1-2H3,(H,18,19,20);/q;+1/p-1


name: Nemadectin
cas: 102130-84-7
chemspiderid: 24750875
dtxsid: DTXSID20883099
formula: C36H52O8
inchikey: YNFMRVVYUVPIAN-UHFFFAOYSA-N
norman_susdat_id: NS00040630
pubchem_cid: 6436124
smiles: CC(C)C=C(C)C1OC2(CC3CC(CC=C(C)CC(C)C=CC=C4COC5C(O)C(C)=CC(C(=O)O3)C45O)O2)CC(O)C1C
inchi:
InChI=1S/C36H52O8/c1-20(2)13-24(6)32-25(7)30(37)18-35(44-32)17-28-16-27(43-35)12-11-22(4)14-21(3)9-8-10-26-19-41-33-31(38)23(5)15-29(34(39)42-28)36(26,33)40/h8-11,13,15,20-21,25,27-33,37-38,40H,12,14,16-19H2,1-7H3


name: Neoprocurcumenol
cas: 102130-91-6
formula: C15H22O2
inchikey: DAUDFKSHOYLOOB-UHFFFAOYNA-N
norman_susdat_id: NS00067915
pubchem_cid: 14543200
inchi:
InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h13,17H,5-8H2,1-4H3/t13-,15-/m0/s1


name: Sodium 4-[[4-[benzyl(ethyl)amino]phenyl]azo]-2,5-dichlorobenzenesulphonate
cas: 10214-07-0
dtxsid: DTXSID6065000
formula: C21H19Cl2N3O3S
inchikey: QVSLNIURVCPVKS-UHFFFAOYSA-M
norman_susdat_id: NS00045096
pubchem_cid: 82454
smiles: [Na+].O=S(=O)([O-])C=1C=C(Cl)C(N=NC2=CC=C(C=C2)N(CC=3C=CC=CC3)CC)=CC1Cl
inchi:
InChI=1/C21H19Cl2N3O3S.Na/c1-2-26(14-15-6-4-3-5-7-15)17-10-8-16(9-11-17)24-25-20-12-19(23)21(13-18(20)22)30(27,28)29;/h3-13H,2,14H2,1H3,(H,27,28,29);/q;+1/p-1


name: 1,3-Dipropyl-8-cyclopentylxanthine
cas: 102146-07-6
chebiid: CHEBI:73282
dtxsid: DTXSID50144706
formula: C16H24N4O2
inchikey: FFBDFADSZUINTG-UHFFFAOYSA-N
norman_susdat_id: NS00069702
pubchem_cid: 1329
smiles: CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=O
inchi:
InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)


name: 21-hydroxypregn-4-ene-3,20-dione 21-(hydrogen succinate)
cas: 10215-74-4
dtxsid: DTXSID30907179
formula: C25H34O6
inchikey: CYWICJWKZPXJSA-UHFFFAOYSA-N
norman_susdat_id: NS00044519
pubchem_cid: 2825570
smiles: O=C(O)CCC(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
inchi:
InChI=1/C25H34O6/c1-24-11-9-16(26)13-15(24)3-4-17-18-5-6-20(25(18,2)12-10-19(17)24)21(27)14-31-23(30)8-7-22(28)29/h13,17-20H,3-12,14H2,1-2H3,(H,28,29)


name: 1-(Cyclohexylidene(4-methoxyphenyl)methyl)-4-methoxybenzene
cas: 10218-57-2
chemspiderid: 74416
dtxsid: DTXSID10144722
formula: C21H24O2
inchikey: DSKROVAOMFMFPL-UHFFFAOYSA-N
norman_susdat_id: NS00023118
pubchem_cid: 82458
smiles: COc1ccc(cc1)C(=C1CCCCC1)c1ccc(OC)cc1
inchi:
InChI=1S/C21H24O2/c1-22-19-12-8-17(9-13-19)21(16-6-4-3-5-7-16)18-10-14-20(23-2)15-11-18/h8-15H,3-7H2,1-2H3


name: Venlafaxine met 13 -439
cas: 1021933-98-1
chemspiderid: 3653330
formula: C22H33N1O8
inchikey: GRDOISGIGBUYGA-UHFFFAOYSA-N
norman_susdat_id: NS00000963
pubchem_cid: 4454384
smiles: OC1(CCCCC1)C(CN(C)C)c2ccc(OC3OC(C(O)=O)C(O)C(O)C3O)cc2
inchi:
InChI=1S/C22H33NO8/c1-23(2)12-15(22(29)10-4-3-5-11-22)13-6-8-14(9-7-13)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h6-9,15-19,21,24-26,29H,3-5,10-12H2,1-2H3,(H,27,28)


name: 5-bromo-2'-deoxycytidine
cas: 1022-79-3
dtxsid: DTXSID30907194
formula: C9H12BrN3O4
inchikey: KISUPFXQEHWGAR-RRKCRQDMSA-N
norman_susdat_id: NS00042597
pubchem_cid: 472175
smiles: O=C1N=C(N)C(Br)=CN1C2OC(CO)C(O)C2
inchi:
InChI=1/C9H12BrN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)


name: N,N'-(iminodiethane-1,2-diyl)distearamide
cas: 10220-90-3
dtxsid: DTXSID70864237
formula: C40H81N3O2
inchikey: XFRHMVNVCKLHSW-UHFFFAOYSA-N
norman_susdat_id: NS00044643
pubchem_cid: 82465
smiles: O=C(NCCNCCNC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
inchi:
InChI=1/C40H81N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)42-37-35-41-36-38-43-40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41H,3-38H2,1-2H3,(H,42,44)(H,43,45)


name: Sgx523
cas: 1022150-57-7
chebiid: CHEBI:90624
dtxsid: DTXSID70647300
formula: C18H13N7S
inchikey: BCZUAADEACICHN-UHFFFAOYSA-N
norman_susdat_id: NS00072376
pubchem_cid: 24779724
smiles: Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
inchi:
InChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3


name: Quino[2,3-b]acridine-7,14-dione, 5,12-dihydro-2-methyl-
cas: 10228-01-0
chemspiderid: 74427
dtxsid: DTXSID1065007
formula: C21H14N2O2
inchikey: MHNYFZUKHPYYCS-UHFFFAOYSA-N
norman_susdat_id: NS00023133
pubchem_cid: 82469
smiles: Cc1cc2c([nH]c3cc4c([nH]c5c(cccc5)c4=O)cc3c2=O)cc1
inchi:
InChI=1S/C21H14N2O2/c1-11-6-7-17-13(8-11)21(25)15-10-18-14(9-19(15)23-17)20(24)12-4-2-3-5-16(12)22-18/h2-10H,1H3,(H,22,24)(H,23,25)


name: 7-Hydroxyemodin
cas: 10228-40-7
chemspiderid: 12030
dtxsid: DTXSID80144855
formula: C15H10O6
inchikey: OWKHJRBCPBBUGG-UHFFFAOYSA-N
norman_susdat_id: NS00094792
pubchem_cid: 12548
smiles: CC1=CC2=C(C(O)=C1)C(=O)C1=C(O)C(O)=C(O)C=C1C2=O
inchi:
InChI=1S/C15H10O6/c1-5-2-6-10(8(16)3-5)14(20)11-7(12(6)18)4-9(17)13(19)15(11)21/h2-4,16-17,19,21H,1H3


name: Baquiloprim
cas: 102280-35-3
chemspiderid: 8037126
dtxsid: DTXSID90891424
formula: C17H20N6
inchikey: AIOWJIMWVFWROP-UHFFFAOYSA-N
norman_susdat_id: NS00000023
pubchem_cid: 9861430
smiles: CC1=CC(=C2C=CC=NC2=C1N(C)C)CC3=CN=C(N=C3N)N
inchi:
InChI=1S/C17H20N6/c1-10-7-11(8-12-9-21-17(19)22-16(12)18)13-5-4-6-20-14(13)15(10)23(2)3/h4-7,9H,8H2,1-3H3,(H4,18,19,21,22)


name: 1-Naphthylamine, 2-bromo-N-(2-imidazolin-2-YL)-, hydrobromide
cas: 102280-41-1
dtxsid: DTXSID10907314
formula: C13H13Br2N3
inchikey: OXQPKYXQCNHAIB-UHFFFAOYSA-N
norman_susdat_id: NS00096732
smiles: C1CN=C([NH2+]1)NC2=C(C=CC3=CC=CC=C32)Br.[Br-]
inchi:
InChI=1S/C13H12BrN3.BrH/c14-11-6-5-9-3-1-2-4-10(9)12(11)17-13-15-7-8-16-13;/h1-6H,7-8H2,(H2,15,16,17);1H


name: (2-hydroxytrimethylene)bis[dodecyldimethylammonium] dibromide
cas: 10232-86-7
dtxsid: DTXSID70889586
formula: C31H68N2O
inchikey: AOARVGJNIOXRPG-UHFFFAOYSA-L
norman_susdat_id: NS00043948
pubchem_cid: 82474
smiles: [Br-].[Br-].OC(C[N+](C)(C)CCCCCCCCCCCC)C[N+](C)(C)CCCCCCCCCCCC
inchi:
InChI=1/C31H68N2O.2BrH/c1-7-9-11-13-15-17-19-21-23-25-27-32(3,4)29-31(34)30-33(5,6)28-26-24-22-20-18-16-14-12-10-8-2;;/h31,34H,7-30H2,1-6H3;2*1H/q+2;;/p-2


name: 9-Octadecenoic acid (9Z)-, 2-[2-(2-hydroxyethoxy)ethoxy]ethyl ester
cas: 10233-14-4
chemspiderid: 4941003
dtxsid: DTXSID0065010
formula: C24H46O5
inchikey: RMLRKDHXZUVGCH-KTKRTIGZSA-N
norman_susdat_id: NS00013948
pubchem_cid: 6436364
smiles: CCCCCCCCC=C/CCCCCCCC(=O)OCCOCCOCCO
inchi:
InChI=1S/C24H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)29-23-22-28-21-20-27-19-18-25/h9-10,25H,2-8,11-23H2,1H3/b10-9-


name: Octadecanoic acid, 2-(2-(2-hydroxyethoxy)ethoxy)ethyl ester
cas: 10233-24-6
chemspiderid: 74435
dtxsid: DTXSID50144908
formula: C24H48O5
inchikey: QKSBICQDOPKLQM-UHFFFAOYSA-N
norman_susdat_id: NS00023139
pubchem_cid: 82478
smiles: CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCO
inchi:
InChI=1S/C24H48O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)29-23-22-28-21-20-27-19-18-25/h25H,2-23H2,1H3


name: 8-Hydroxy Mirtazapine
cas: 102335-57-9
chemspiderid: 9674933
dtxsid: DTXSID60467650
formula: C17H19N3O1
inchikey: DAWYIZBOUQIVNX-UHFFFAOYSA-N
norman_susdat_id: NS00000046
pubchem_cid: 11500131
smiles: CN1CCN2C(C1)C1=CC=CC=C1CC1=CC(O)=CN=C21
inchi:
InChI=1S/C17H19N3O/c1-19-6-7-20-16(11-19)15-5-3-2-4-12(15)8-13-9-14(21)10-18-17(13)20/h2-5,9-10,16,21H,6-8,11H2,1H3


cas: 102340-61-4
inchikey: DJGFEXXDUUDLEK-UHFFFAOYSA-N
norman_susdat_id: NS00077247
smiles: CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2CC(O)CCC2O1
name:
(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-yl beta-D-glucopyranoside


cas: 102343-99-7
formula: C57H84O6
norman_susdat_id: NS00101857
name:
Poly(oxy-1,2-ethanediyl), .alpha.,.alpha.'-[(1-methylethylidene)bis[4,1-phenyleneoxy(2-hydroxy-3,1-propanediyl)]]bis[.omega.-[2,4,6-tris(1-methylpropyl)phenoxy]-


name: Phytyl acetate
cas: 10236-16-5
chemspiderid: 4933940
dtxsid: DTXSID00893616
formula: C22H42O2
inchikey: JIGCTXHIECXYRJ-LTGZKZEYSA-N
norman_susdat_id: NS00013232
pubchem_cid: 6428538
smiles: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)=CCOC(C)=O
inchi:
InChI=1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-22(6)23/h16,18-20H,7-15,17H2,1-6H3/b21-16+/t19-,20-/m1/s1


name: Naringin
cas: 10236-47-2
chemspiderid: 390868
dtxsid: DTXSID6022478
formula: C27H32O14
inchikey: DFPMSGMNTNDNHN-UHFFFAOYSA-N
norman_susdat_id: NS00014639
pubchem_cid: 4441
smiles: O=C4c5c(O)cc(OC2OC(C(O)C(O)C2OC1OC(C)C(O)C(O)C1O)CO)cc5OC(c3ccc(O)cc3)C4
inchi:
InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3


name: Prifinium
cas: 10236-81-4
chemspiderid: 4736
formula: C22H28N1
inchikey: ZYEPZINLLPPBMI-UHFFFAOYSA-N
norman_susdat_id: NS00015465
pubchem_cid: 4905
smiles: CC[N+]1(CCC(=C(C2=CC=CC=C2)C3=CC=CC=C3)C1C)CC
inchi:
InChI=1S/C22H28N/c1-4-23(5-2)17-16-21(18(23)3)22(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18H,4-5,16-17H2,1-3H3/q+1


name: PF-03882845
cas: 1023650-66-9
dtxsid: DTXSID70144940
formula: C24H22ClN3O2
inchikey: XNULRSOGWPFPBL-REWPJTCUSA-N
norman_susdat_id: NS00072781
pubchem_cid: 46871935
smiles: N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCCC2)cc1Cl
inchi:
InChI=1S/C24H22ClN3O2/c25-21-12-18(8-5-17(21)13-26)28-23(14-3-1-2-4-14)20-10-6-15-11-16(24(29)30)7-9-19(15)22(20)27-28/h5,7-9,11-12,14,20,23H,1-4,6,10H2,(H,29,30)/t20-,23-/m0/s1


name: Glybenclamide
cas: 10238-21-8
chebiid: CHEBI:5441
chemspiderid: 3368
dtxsid: DTXSID0037237
formula: C23H28Cl1N3O5S1
inchikey: ZNNLBTZKUZBEKO-UHFFFAOYSA-N
norman_susdat_id: NS00001144
pubchem_cid: 3488
smiles: COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
inchi:
InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)


cas: 1023888-52-9
dtxsid: DTXSID90882933
norman_susdat_id: NS00112027
name:
Polyaddition products of isobenzofuran-1,3-dione / oxolane-2,5-dione / 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-yl)oxirane


name: Triethoxy(1,1,2,2,3,3,6,6,6-nonafluorohexyl)silane
cas: 102390-98-7
dtxsid: DTXSID40701160
formula: C12H19F9O3Si
inchikey: AZOLQBGEMLPHAI-UHFFFAOYSA-N
norman_susdat_id: NS00110233
smiles: CCO[Si](OCC)(OCC)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F
inchi:
InChI=1S/C12H19F9O3Si/c1-4-22-25(23-5-2,24-6-3)12(20,21)11(18,19)9(13,14)7-8-10(15,16)17/h4-8H2,1-3H3


name: 1-Benzyl-4-(methylamino)piperidine-4-carboxamide
cas: 1024-11-9
chemspiderid: 87034
dtxsid: DTXSID50145036
formula: C14H21N3O1
inchikey: YSCWOBPZXSXBGB-UHFFFAOYSA-N
norman_susdat_id: NS00023144
pubchem_cid: 96411
smiles: CNC1(CCN(Cc2ccccc2)CC1)C(=O)N
inchi:
InChI=1S/C14H21N3O/c1-16-14(13(15)18)7-9-17(10-8-14)11-12-5-3-2-4-6-12/h2-6,16H,7-11H2,1H3,(H2,15,18)


name: 5-iodouridine
cas: 1024-99-3
dtxsid: DTXSID90907478
formula: C9H11IN2O6
inchikey: RKSLVDIXBGWPIS-UAKXSSHOSA-N
norman_susdat_id: NS00042629
pubchem_cid: 1268108
smiles: O=C1NC(=O)N(C=C1I)C2OC(CO)C(O)C2O
inchi:
InChI=1/C9H11IN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)


name: FK 317
cas: 102409-92-7
chemspiderid: 74391
dtxsid: DTXSID10858817
formula: C19H21N3O8
inchikey: BUZDGGFWWPZBIN-UHFFFAOYSA-N
norman_susdat_id: NS00015725
pubchem_cid: 190373
smiles: CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC)C=O)N(C2)O3)COC(=O)N)OC(=O)C
inchi:
InChI=1S/C19H21N3O8/c1-9(24)22-14-6-21-13-4-11(7-23)5-15(27-3)16(13)12(8-28-18(20)26)19(30-21,17(14)22)29-10(2)25/h4-5,7,12,14,17H,6,8H2,1-3H3,(H2,20,26)


cas: 10241-20-0
chemspiderid: 74441
dtxsid: DTXSID5065013
formula: C17H10Cl3N1O8S3
inchikey: LLSDKKSSBUBKCC-UHFFFAOYSA-L
norman_susdat_id: NS00020915
pubchem_cid: 82484
smiles: [Na+].[Na+].Cc1c2c(sc(c3c(OS(=O)(=O)[O-])c4c([nH]3)c(Cl)cc(Cl)c4)c2OS(=O)(=O)[O-])cc(Cl)c1
name:
1H-Indol-3-ol, 5,7-dichloro-2-[6-chloro-4-methyl-3-(sulfooxy)benzo[b]thien-2-yl]-, hydrogen sulfate (ester), disodium salt

inchi:
InChI=1S/C17H10Cl3NO8S3/c1-6-2-7(18)5-11-12(6)16(29-32(25,26)27)17(30-11)14-15(28-31(22,23)24)9-3-8(19)4-10(20)13(9)21-14/h2-5,21H,1H3,(H,22,23,24)(H,25,26,27)


name: Pregn-4-ene-3,20-dione, 9-bromo-11Î²,17-dihydroxy-, (11Î²)-
cas: 102445-69-2
chemspiderid: 9103269
formula: C21H29Br1O4
inchikey: SGDGHSDACFEDOF-BPSSIEEOSA-N
norman_susdat_id: NS00003604
pubchem_cid: 10928025
smiles: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@]12C
inchi:
InChI=1S/C21H29BrO4/c1-12(23)20(26)9-7-15-16-5-4-13-10-14(24)6-8-18(13,2)21(16,22)17(25)11-19(15,20)3/h10,15-17,25-26H,4-9,11H2,1-3H3/t15-,16-,17-,18-,19-,20-,21-/m0/s1


name: Nonanoic acid, compound with 2,2',2''-nitrilotriethanol (1:1)
cas: 10246-68-1
formula: C9H18O2.C6H15NO3
inchikey: ULLYHMPWFCYBEO-UHFFFAOYSA-N
norman_susdat_id: NS00086802
smiles: CCCCCCCCC(=O)O.OCCN(CCO)CCO
inchi:
InChI=1/C9H18O2.C6H15NO3/c1-2-3-4-5-6-7-8-9(10)11;8-4-1-7(2-5-9)3-6-10/h2-8H2,1H3,(H,10,11);8-10H,1-6H2


name: Hydroxyzine embonate
cas: 10246-75-0
chebiid: CHEBI:31680
formula: C23H16O6.C21H27ClN2O2
inchikey: ASDOKGIIKXGMNB-UHFFFAOYSA-N
norman_susdat_id: NS00087142
smiles: OCCOCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3.OC(=O)c4cc5ccccc5c(Cc6c(O)c(cc7ccccc67)C(=O)O)c4O
inchi:
InChI=1/C23H16O6.C21H27ClN2O2/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-10,24-25H,11H2,(H,26,27)(H,28,29);1-9,21,25H,10-17H2


name: Tetraheptylammonium chloride
cas: 10247-90-2
formula: C28H60N.Cl
inchikey: VMJQVRWCDVLJSI-UHFFFAOYSA-M
norman_susdat_id: NS00087730
smiles: [Cl-].CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC
inchi:
InChI=1/C28H60N.ClH/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4;/h5-28H2,1-4H3;1H/q+1;/p-1


name: Octadecanoic acid, 2-[bis(2-hydroxyethyl)amino]ethyl ester
cas: 10248-74-5
chemspiderid: 78526
dtxsid: DTXSID0065016
formula: C24H49N1O4
inchikey: FVIMRJIDRHUTQP-UHFFFAOYSA-N
norman_susdat_id: NS00020916
pubchem_cid: 87054
smiles: CCCCCCCCCCCCCCCCCC(=O)OCCN(CCO)CCO
inchi:
InChI=1S/C24H49NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)29-23-20-25(18-21-26)19-22-27/h26-27H,2-23H2,1H3


name: 1H,1H,2H,2H-Perfluorooctyldimethylchlorosilane
cas: 102488-47-1
dtxsid: DTXSID00145182
formula: C10H10ClF13Si
inchikey: AKYGPHVLITVSJE-UHFFFAOYSA-N
norman_susdat_id: NS00108776
smiles: C[Si](C)(Cl)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C10H10ClF13Si/c1-25(2,11)4-3-5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)24/h3-4H2,1-2H3


name: 1H,1H,2H,2H-Perfluorododecyltrichlorosilane
cas: 102488-49-3
dtxsid: DTXSID40382352
formula: C12H4Cl3F21Si
inchikey: ZFUVZJADECZZMS-UHFFFAOYSA-N
norman_susdat_id: NS00110208
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[Si](Cl)(Cl)Cl
inchi:
InChI=1S/C12H4Cl3F21Si/c13-37(14,15)2-1-3(16,17)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)36/h1-2H2


name: 1H,1H,2H,2H-Perfluorotetradecyltrichlorosilane
cas: 102488-50-6
dtxsid: DTXSID00382353
formula: C14H4Cl3F25Si
inchikey: XHHTUOVNMZYWFH-UHFFFAOYSA-N
norman_susdat_id: NS00108799
inchi:
InChI=1S/C14H4Cl3F25Si/c15-43(16,17)2-1-3(18,19)4(20,21)5(22,23)6(24,25)7(26,27)8(28,29)9(30,31)10(32,33)11(34,35)12(36,37)13(38,39)14(40,41)42/h1-2H2

smiles:
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[Si](Cl)(Cl)Cl


name: 2-phenethylisoquinolinium bromide
cas: 10249-13-5
dtxsid: DTXSID50884458
formula: C17H16N
inchikey: RGEPGGFMNXPUEU-UHFFFAOYSA-M
norman_susdat_id: NS00054311
pubchem_cid: 82491
smiles: [Br-].C=1C=CC(=CC1)CC[N+]=2C=CC=3C=CC=CC3C2
inchi:
InChI=1/C17H16N.BrH/c1-2-6-15(7-3-1)10-12-18-13-11-16-8-4-5-9-17(16)14-18;/h1-9,11,13-14H,10,12H2;1H/q+1;/p-1


name: N-[(1-Methylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
cas: 1025065-69-3
chebiid: CHEBI:95061
dtxsid: DTXSID10647329
formula: C20H22F3N5O
inchikey: MHXGEROHKGDZGO-UHFFFAOYSA-N
norman_susdat_id: NS00072905
pubchem_cid: 24795070
smiles: CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
inchi:
InChI=1S/C20H22F3N5O/c1-27-9-7-14(8-10-27)12-24-18-5-6-19-25-13-17(28(19)26-18)15-3-2-4-16(11-15)29-20(21,22)23/h2-6,11,13-14H,7-10,12H2,1H3,(H,24,26)


name: Cadazolid
cas: 1025097-10-2
dtxsid: DTXSID10145234
formula: C29H29F2N3O8
inchikey: XWFCFMXQTBGXQW-GOSISDBHSA-N
norman_susdat_id: NS00072538
pubchem_cid: 44242317
smiles: O=C(O)c1cn(C2CC2)c2cc(N3CCC(O)(COc4ccc(N5C[C@H](CO)OC5=O)cc4F)CC3)c(F)cc2c1=O
inchi:
InChI=1S/C29H29F2N3O8/c30-21-10-19-23(33(16-1-2-16)13-20(26(19)36)27(37)38)11-24(21)32-7-5-29(40,6-8-32)15-41-25-4-3-17(9-22(25)31)34-12-18(14-35)42-28(34)39/h3-4,9-11,13,16,18,35,40H,1-2,5-8,12,14-15H2,(H,37,38)/t18-/m1/s1


name: 2-Naphthyl caprylate
cas: 10251-17-9
chebiid: CHEBI:90250
chemspiderid: 74449
dtxsid: DTXSID70145235
formula: C18H22O2
inchikey: CXVZBUOSDMLXNK-UHFFFAOYSA-N
norman_susdat_id: NS00023155
pubchem_cid: 82494
smiles: CCCCCCCC(=O)Oc1cc2ccccc2cc1
inchi:
InChI=1S/C18H22O2/c1-2-3-4-5-6-11-18(19)20-17-13-12-15-9-7-8-10-16(15)14-17/h7-10,12-14H,2-6,11H2,1H3


name: Huperzine A
cas: 102518-79-6
chebiid: CHEBI:78330
chemspiderid: 16736021
dtxsid: DTXSID8046038
formula: C15H18N2O1
inchikey: ZRJBHWIHUMBLCN-YQEJDHNASA-N
norman_susdat_id: NS00023157
pubchem_cid: 854026
smiles: O=C1C=CC([C@](N)2CC(C)=C3)=C(C[C@H]3/[C@]2=CC)N1
inchi:
InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15+/m0/s1


cas: 1025216-57-2
formula: C38H51N3O12S2
inchikey: ULVBLFBUTQMAGZ-RTNCXNSASA-N
norman_susdat_id: NS00073472
pubchem_cid: 24987688
name:
{[4-(benzyloxy)-6-[({3-[3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-2,3,4,5-tetrahydro-1??-benzothiepin-5-yl]phenyl}carbamoyl)amino]-3,5-dihydroxyoxan-2-yl]methoxy}sulfonic acid

inchi:
InChI=1S/C38H51N3O12S2/c1-5-7-18-38(6-2)23-54(46,47)30-17-16-27(41(3)4)20-28(30)31(35(38)44)25-14-11-15-26(19-25)39-37(45)40-36-33(43)34(51-21-24-12-9-8-10-13-24)32(42)29(53-36)22-52-55(48,49)50/h8-17,19-20,29,31-36,42-44H,5-7,18,21-23H2,1-4H3,(H2,39,40,45)(H,48,49,50)/t29-,31-,32-,33-,34+,35-,36-,38-/m1/s1

smiles:
CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)N[C@@H]3O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](OCc4ccccc4)[C@H]3O)c2)[C@H]1O


name: Methylene dibutyldithiocarbamate
cas: 10254-57-6
chemspiderid: 74450
dtxsid: DTXSID5029718
formula: C19H38N2S4
inchikey: LMODBLQHQHXPEI-UHFFFAOYSA-N
norman_susdat_id: NS00005008
pubchem_cid: 82496
smiles: CCCCN(CCCC)C(=S)SCSC(=S)N(CCCC)CCCC
inchi:
InChI=1S/C19H38N2S4/c1-5-9-13-20(14-10-6-2)18(22)24-17-25-19(23)21(15-11-7-3)16-12-8-4/h5-17H2,1-4H3


name: Colterol acetat
cas: 10255-14-8
chemspiderid: 23450
formula: C12H19N1O3
inchikey: SVYBIDRTCKRNFA-UHFFFAOYSA-N
norman_susdat_id: NS00040611
pubchem_cid: 117065306
smiles: CC(O)=O.CC(C)(C)NCC(O)c1ccc(O)c(O)c1
inchi:
InChI=1S/C12H19NO3.C2H4O2/c1-12(2,3)13-7-11(16)8-4-5-9(14)10(15)6-8;1-2(3)4/h4-6,11,13-16H,7H2,1-3H3;1H3,(H,3,4)


name: Valbenazine
cas: 1025504-45-3
formula: C24H38N2O4
inchikey: GEJDGVNQKABXKG-CFKGEZKQSA-N
norman_susdat_id: NS00072536
pubchem_cid: 24795069
smiles: COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2
inchi:
InChI=1S/C24H38N2O4/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3/t17-,19-,20-,23+/m1/s1


name: 4-(2,4,4-trimethylpentylcarbonyloxy)benzenesulfonic acid
cas: 102568-17-2
chemspiderid: 113594
formula: C15H22O5S1
inchikey: YIMYUGFRPUNGOM-UHFFFAOYSA-N
norman_susdat_id: NS00007500
pubchem_cid: 128113
smiles: CC(CC(=O)Oc1ccc(cc1)S(O)(=O)=O)CC(C)(C)C
inchi:
InChI=1S/C15H22O5S/c1-11(10-15(2,3)4)9-14(16)20-12-5-7-13(8-6-12)21(17,18)19/h5-8,11H,9-10H2,1-4H3,(H,17,18,19)


name: BMS-777607
cas: 1025720-94-8
chebiid: CHEBI:91409
dtxsid: DTXSID50145278
formula: C25H19ClF2N4O4
inchikey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
norman_susdat_id: NS00072431
pubchem_cid: 24794418
smiles: CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
inchi:
InChI=1S/C25H19ClF2N4O4/c1-2-35-19-10-12-32(16-6-3-14(27)4-7-16)25(34)21(19)24(33)31-15-5-8-18(17(28)13-15)36-20-9-11-30-23(29)22(20)26/h3-13H,2H2,1H3,(H2,29,30)(H,31,33)


name: Lifitegrast
cas: 1025967-78-5
chebiid: CHEBI:133023
dtxsid: DTXSID60145345
formula: C29H24Cl2N2O7S
inchikey: JFOZKMSJYSPYLN-QHCPKHFHSA-N
norman_susdat_id: NS00072996
pubchem_cid: 11965427
smiles: CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
inchi:
InChI=1S/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/t23-/m0/s1


name: Maprotiline
cas: 10262-69-8
chebiid: CHEBI:6690
chemspiderid: 3871
dtxsid: DTXSID7045029
formula: C20H23N1
inchikey: QSLMDECMDJKHMQ-UHFFFAOYSA-N
norman_susdat_id: NS00009793
pubchem_cid: 4011
smiles: CNCCCC12CCC(c3ccccc13)c1ccccc21
inchi:
InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3


name: Pantoprazole
cas: 102625-70-7
chebiid: CHEBI:7915
chemspiderid: 4517
dtxsid: DTXSID4023416
formula: C16H15F2N3O4S1
inchikey: IQPSEEYGBUAQFF-UHFFFAOYSA-N
norman_susdat_id: NS00000297
pubchem_cid: 4679
smiles: COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC
inchi:
InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)


name: Acetamide, N-cyclohexyl-2-phenyl-
cas: 10264-08-1
chemspiderid: 74453
dtxsid: DTXSID20145427
formula: C14H19N1O1
inchikey: ZFEBPJQSSNUJGT-UHFFFAOYSA-N
norman_susdat_id: NS00023165
pubchem_cid: 82500
smiles: O=C(Cc1ccccc1)NC1CCCCC1
inchi:
InChI=1S/C14H19NO/c16-14(11-12-7-3-1-4-8-12)15-13-9-5-2-6-10-13/h1,3-4,7-8,13H,2,5-6,9-11H2,(H,15,16)


name: Fluoxetine Succinamic Acid
cas: 1026723-45-4
chemspiderid: 8700954
dtxsid: DTXSID40441271
formula: C21H22F3N1O4
inchikey: SAIPSZMZTANCFE-UHFFFAOYSA-N
norman_susdat_id: NS00014441
pubchem_cid: 10525558
smiles: CN(CCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1)C(=O)CCC(O)=O
inchi:
InChI=1S/C21H22F3NO4/c1-25(19(26)11-12-20(27)28)14-13-18(15-5-3-2-4-6-15)29-17-9-7-16(8-10-17)21(22,23)24/h2-10,18H,11-14H2,1H3,(H,27,28)


cas: 1026785-65-8
chemspiderid: NA
formula: C22H30I1N1O5S1
inchikey: SFCSESWOFLHNMP-SHTZXODSSA-N
norman_susdat_id: NS00002304
pubchem_cid: NA
smiles: COC(=O)c1sc(I)cc1N(C1CCC2(CC1)OCCO2)C(=O)[C@H]1CC[C@H](C)CC1
name:
2-Thiophenecarboxylic acid, 3-[1,4-dioxaspiro[4.5]dec-8-yl[(trans-4-methylcyclohexyl)carbonyl]amino]-5-iodo-, methyl ester

inchi:
InChI=1S/C22H30INO5S/c1-14-3-5-15(6-4-14)20(25)24(17-13-18(23)30-19(17)21(26)27-2)16-7-9-22(10-8-16)28-11-12-29-22/h13-16H,3-12H2,1-2H3/t14-,15-


name: 2-(diethylamino)-N-(2,4,6-trimethylphenyl)acetamide monohydrochloride
cas: 1027-14-1
formula: C15H24N2O.ClH
inchikey: KOOGJYYOMPUGCW-UHFFFAOYSA-N
norman_susdat_id: NS00080173
smiles: Cl.CCN(CC)CC(=O)Nc1c(C)cc(C)cc1C
inchi:
InChI=1/C15H24N2O.ClH/c1-6-17(7-2)10-14(18)16-15-12(4)8-11(3)9-13(15)5;/h8-9H,6-7,10H2,1-5H3,(H,16,18);1H


name: N-acetyl-3,5-diiodo-L-tyrosine
cas: 1027-28-7
formula: C11H11I2NO4
inchikey: CDXURJOCZAIXFK-VIFPVBQESA-N
norman_susdat_id: NS00043053
pubchem_cid: 7171490
smiles: O=C(O)C(NC(=O)C)CC1=CC(I)=C(O)C(I)=C1
inchi:
InChI=1/C11H11I2NO4/c1-5(15)14-9(11(17)18)4-6-2-7(12)10(16)8(13)3-6/h2-3,9,16H,4H2,1H3,(H,14,15)(H,17,18)


name: 1-Benzyl-4-(ethylamino)piperidine-4-carboxamide
cas: 1027-91-4
chemspiderid: 63736
dtxsid: DTXSID60145461
formula: C15H23N3O1
inchikey: LPPPBYXGXSHYQJ-UHFFFAOYSA-N
norman_susdat_id: NS00023179
pubchem_cid: 70567
smiles: CCNC1(CCN(Cc2ccccc2)CC1)C(=O)N
inchi:
InChI=1S/C15H23N3O/c1-2-17-15(14(16)19)8-10-18(11-9-15)12-13-6-4-3-5-7-13/h3-7,17H,2,8-12H2,1H3,(H2,16,19)


name: 2,4,6-Tris(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3,5-triazine
cas: 10271-37-1
dtxsid: DTXSID30896377
formula: C12F21N3
inchikey: BNDKPTBGFYPKND-UHFFFAOYSA-N
norman_susdat_id: NS00110105
smiles: FC(F)(F)C(F)(c1nc(nc(n1)C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
inchi:
InChI=1S/C12F21N3/c13-4(7(16,17)18,8(19,20)21)1-34-2(5(14,9(22,23)24)10(25,26)27)36-3(35-1)6(15,11(28,29)30)12(31,32)33


name: 1,1'-Bicyclohexyl, 4-methoxy-4'-pentyl-
cas: 102714-95-4
chemspiderid: 484101
dtxsid: DTXSID20339541
formula: C18H34O1
inchikey: RYHTXGXWVOAIRE-UHFFFAOYSA-N
norman_susdat_id: NS00023172
pubchem_cid: 556870
smiles: CCCCCC1CCC(CC1)C1CCC(CC1)OC
inchi:
InChI=1S/C18H34O/c1-3-4-5-6-15-7-9-16(10-8-15)17-11-13-18(19-2)14-12-17/h15-18H,3-14H2,1-2H3/t15-,16-,17-,18-


name: Potassium canrenoate
cas: 102-73-1
formula: C22H30O4.K
inchikey: JTZQCHFUGHIPDF-RYVBEKKQSA-M
norman_susdat_id: NS00083244
smiles: [K+].C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@@]4(O)CCC(=O)[O-]
inchi:
InChI=1/C22H30O4.K/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25;/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25);/q;+1/p-1


name: 9-Octadecenoic acid (9Z)-, 2-[bis(2-hydroxyethyl)amino]ethyl ester
cas: 10277-04-0
chemspiderid: 4896800
dtxsid: DTXSID5065019
formula: C24H47N1O4
inchikey: FTJUZCBLWZLXFR-UHFFFAOYSA-N
norman_susdat_id: NS00019758
pubchem_cid: 82512
smiles: CCCCCCCC/C=CCCCCCCCC(=O)OCCN(CCO)CCO
inchi:
InChI=1S/C24H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)29-23-20-25(18-21-26)19-22-27/h9-10,26-27H,2-8,11-23H2,1H3/b10-9-


name: tert-Butyl ceftazidime
cas: 102772-66-7
chemspiderid: 29789029
dtxsid: DTXSID00145501
formula: C26H31N6O7S2
inchikey: KRTGQDGIPNXUGP-ZLQBWVSZSA-N
norman_susdat_id: NS00023176
pubchem_cid: 13673468
smiles: CC(C)(C)OC(=O)C(C)(C)ON=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]1ccccc1)c1csc(N)n1
inchi:
InChI=1S/C26H30N6O7S2/c1-25(2,3)38-23(37)26(4,5)39-30-16(15-13-41-24(27)28-15)19(33)29-17-20(34)32-18(22(35)36)14(12-40-21(17)32)11-31-9-7-6-8-10-31/h6-10,13,17,21H,11-12H2,1-5H3,(H3-,27,28,29,33,35,36)/p+1/b30-16-/t17-,21-/m1/s1


name: Asymmetric dimethylarginine
cas: 102783-24-4
chebiid: CHEBI:17929
dtxsid: DTXSID6036758
formula: C8H18N4O2
inchikey: YDGMGEXADBMOMJ-LURJTMIESA-N
norman_susdat_id: NS00068530
pubchem_cid: 123831
smiles: CN(C)C(=N)NCCC[C@H](N)C(=O)O
inchi:
InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1


name: Dodecyl hydrogen fumarate
cas: 10283-72-4
formula: C16H28O4
inchikey: IIPCXIGUIPAGQB-OUKQBFOZSA-N
norman_susdat_id: NS00087219
smiles: CCCCCCCCCCCCOC(=O)\C=C\C(=O)O
inchi:
InChI=1/C16H28O4/c1-2-3-4-5-6-7-8-9-10-11-14-20-16(19)13-12-15(17)18/h12-13H,2-11,14H2,1H3,(H,17,18)


name: 3-(2-{[(2-Methoxyphenyl)methyl]amino}ethyl)quinazoline-2,4(1H,3H)-dione
cas: 1028307-48-3
chemspiderid: 8217551
dtxsid: DTXSID80434687
formula: C18H19N3O3
inchikey: NUAJBITWGGTZCM-UHFFFAOYSA-N
norman_susdat_id: NS00017526
pubchem_cid: 10041987
smiles: COC1=CC=CC=C1CNCCN2C(=O)C3=CC=CC=C3NC2=O
inchi:
InChI=1S/C18H19N3O3/c1-24-16-9-5-2-6-13(16)12-19-10-11-21-17(22)14-7-3-4-8-15(14)20-18(21)23/h2-9,19H,10-12H2,1H3,(H,20,23)


name: Alisertib
cas: 1028486-01-2
chebiid: CHEBI:125628
dtxsid: DTXSID30145539
formula: C27H20ClFN4O4
inchikey: ZLHFILGSQDJULK-UHFFFAOYSA-N
norman_susdat_id: NS00072479
pubchem_cid: 24771867
smiles: COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O
inchi:
InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)


name: Lycopsamine
cas: 10285-07-1
chebiid: CHEBI:6598
chemspiderid: 97061
dtxsid: DTXSID60145542
formula: C15H25NO5
inchikey: SFVVQRJOGUKCEG-ZGFBFQLVSA-N
norman_susdat_id: NS00098507
pubchem_cid: 107938
smiles: C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)O
inchi:
InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-/m0/s1


cas: 10285-73-1
formula: C14H13N3O4S5
inchikey: MFPZOMKINXNKNJ-UHFFFAOYSA-M
norman_susdat_id: NS00054229
pubchem_cid: 57346272
smiles: [Na+].O=C1C(SC(=S)N1CC)=C2SC(=S)N(C3=CC=CC(=C3)S(=O)(=O)[O-])N2C
name:
Sodium m-[5-(3-ethyl-4-oxo-2-thioxo-5-thiazolidinylidene)-4-methyl-2-thioxo-1,3,4-thiadiazolidin-3-yl]benzenesulphonate

inchi:
InChI=1/C14H13N3O4S5.Na/c1-3-16-11(18)10(24-13(16)22)12-15(2)17(14(23)25-12)8-5-4-6-9(7-8)26(19,20)21;/h4-7H,3H2,1-2H3,(H,19,20,21);/q;+1/p-1


name: {[2,4-dihydroxy-3,5,6-tris(phosphonooxy)cyclohexyl]oxy}phosphonic acid
cas: 102850-29-3
chebiid: CHEBI:16783
formula: C6H16O18P4
inchikey: CIPFCGZLFXVXBG-CNWJWELYSA-N
norman_susdat_id: NS00070561
smiles: O=P(O)(O)O[C@H]1[C@@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O
inchi:
InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4+,5-,6-/m0/s1


name: tau-Fluvalinate
cas: 102851-06-9
chebiid: CHEBI:39367
chemspiderid: 82865
dtxsid: DTXSID7037555
formula: C26H22ClF3N2O3
inchikey: INISTDXBRIBGOC-XMMISQBUSA-N
norman_susdat_id: NS00098485
pubchem_cid: 91768
smiles: CC(C)[C@H](C(=O)OC(C#N)c1cccc(c1)Oc2ccccc2)Nc3ccc(cc3Cl)C(F)(F)F
inchi:
InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3/t23?,24-/m1/s1


name: Octadecanoic acid, 41-hydroxy-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxahentetracont-1-yl ester
cas: 10289-94-8
chemspiderid: 145349
dtxsid: DTXSID4065022
formula: C46H92O16
inchikey: PDASDZQPCWGLAC-UHFFFAOYSA-N
norman_susdat_id: NS00023189
pubchem_cid: 165854
smiles: CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
inchi:
InChI=1S/C46H92O16/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-46(48)62-45-44-61-43-42-60-41-40-59-39-38-58-37-36-57-35-34-56-33-32-55-31-30-54-29-28-53-27-26-52-25-24-51-23-22-50-21-20-49-19-18-47/h47H,2-45H2,1H3


name: Canagliflozin
cas: 1028977-37-8
chebiid: CHEBI:73274
dtxsid: DTXSID601004469
formula: C24H25FO5S
inchikey: XTNGUQKDFGDXSJ-ZXGKGEBGSA-N
norman_susdat_id: NS00099376
pubchem_cid: 24812758
smiles: Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1
inchi:
InChI=1S/C24H25FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3/t19-,21-,22+,23-,24+/m1/s1


name: Disodium 4,10-dibromodibenzo[def,mno]chrysene-6,12-diyl bis(sulphate)
cas: 10290-03-6
dtxsid: DTXSID40908112
formula: C22H10Br2O8S2
inchikey: FQRHOYWBIFGUAP-UHFFFAOYSA-L
norman_susdat_id: NS00054301
pubchem_cid: 160929
smiles: [Na+].[Na+].O=S(=O)([O-])OC=1C=2C=CC=C3C(Br)=CC4=C(OS(=O)(=O)[O-])C=5C=CC=C6C(Br)=CC1C(C65)=C4C32
inchi:
InChI=1/C22H10Br2O8S2.2Na/c23-15-7-14-19-17-9(15)3-1-5-11(17)21(31-33(25,26)27)13-8-16(24)10-4-2-6-12(18(10)20(13)19)22(14)32-34(28,29)30;;/h1-8H,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2


name: N-Benzoyl-L-methionine
cas: 10290-61-6
chemspiderid: 89212
dtxsid: DTXSID80145564
formula: C12H15N1O3S1
inchikey: PPFRJEXUPZWQPI-JTQLQIEISA-N
norman_susdat_id: NS00023190
pubchem_cid: 98774
smiles: CSCCC(NC(=O)c1ccccc1)C(=O)O
inchi:
InChI=1S/C12H15NO3S/c1-17-8-7-10(12(15)16)13-11(14)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)(H,15,16)/t10-/m1/s1


cas: 1029044-16-3
chebiid: CHEBI:145373
formula: C20H15ClF3N5
inchikey: JGWRKYUXBBNENE-UHFFFAOYSA-N
norman_susdat_id: NS00073377
pubchem_cid: 25151352
smiles: FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
name:
5-({5-chloro-1h-pyrrolo[2,3-b]pyridin-3-yl}methyl)-n-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyridin-2-amine

inchi:
InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29)


name: 2,5-Bis[o-chloroanilino]terephthalic acid
cas: 10291-27-7
chemspiderid: 74475
dtxsid: DTXSID9065023
formula: C20H14Cl2N2O4
inchikey: LASWYZAZWDFPSC-UHFFFAOYSA-N
norman_susdat_id: NS00023192
pubchem_cid: 82523
smiles: OC(=O)c1cc(Nc2c(Cl)cccc2)c(cc1Nc1c(Cl)cccc1)C(=O)O
inchi:
InChI=1S/C20H14Cl2N2O4/c21-13-5-1-3-7-15(13)23-17-9-12(20(27)28)18(10-11(17)19(25)26)24-16-8-4-2-6-14(16)22/h1-10,23-24H,(H,25,26)(H,27,28)


name: 2,5-Di-p-toluidinoterephthalic acid
cas: 10291-28-8
chemspiderid: 74476
dtxsid: DTXSID4065024
formula: C22H20N2O4
inchikey: FVLUGNOOEZYDNV-UHFFFAOYSA-N
norman_susdat_id: NS00006027
pubchem_cid: 82524
smiles: Cc1ccc(Nc2cc(C(O)=O)c(Nc3ccc(C)cc3)cc2C(O)=O)cc1
inchi:
InChI=1S/C22H20N2O4/c1-13-3-7-15(8-4-13)23-19-11-18(22(27)28)20(12-17(19)21(25)26)24-16-9-5-14(2)6-10-16/h3-12,23-24H,1-2H3,(H,25,26)(H,27,28)


name: PF-4191834
cas: 1029317-21-2
dtxsid: DTXSID70145573
formula: C22H23N3O2S
inchikey: DVNQWYLVSNPCJZ-UHFFFAOYSA-N
norman_susdat_id: NS00072912
pubchem_cid: 24986635
smiles: Cn1nccc1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1
inchi:
InChI=1S/C22H23N3O2S/c1-25-20(9-12-24-25)16-5-7-18(8-6-16)28-19-4-2-3-17(15-19)22(21(23)26)10-13-27-14-11-22/h2-9,12,15H,10-11,13-14H2,1H3,(H2,23,26)


name: Lead diphosphinate
cas: 10294-58-3
formula: H3O2P.1/2Pb
inchikey: KQWFPMFJUCTEFY-UHFFFAOYSA-L
norman_susdat_id: NS00087226
smiles: [Pb+2].[O-]P=O.[O-]P=O
inchi:
InChI=1/2HO2P.Pb.2H/c2*1-3-2;;;/h2*(H,1,2);;;/q;;+4;;/p-2/r2HO2P.H2Pb/c2*1-3-2;/h2*(H,1,2);1H2/q;;+4/p-2


name: LY-2452473
cas: 1029692-15-6
dtxsid: DTXSID50145591
formula: C22H22N4O2
inchikey: IHIWYQYVBNODSV-KRWDZBQOSA-N
norman_susdat_id: NS00072881
pubchem_cid: 24963749
smiles: CC(C)OC(=O)N[C@H]1Cc2c(n(Cc3ccccn3)c3ccc(C#N)cc23)C1
inchi:
InChI=1S/C22H22N4O2/c1-14(2)28-22(27)25-17-10-19-18-9-15(12-23)6-7-20(18)26(21(19)11-17)13-16-5-3-4-8-24-16/h3-9,14,17H,10-11,13H2,1-2H3,(H,25,27)/t17-/m0/s1


name: INC-280
cas: 1029712-80-8
dtxsid: DTXSID90145595
formula: C23H17FN6O
inchikey: LIOLIMKSCNQPLV-UHFFFAOYSA-N
norman_susdat_id: NS00072535
pubchem_cid: 25145656
smiles: CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F
inchi:
InChI=1S/C23H17FN6O/c1-25-22(31)18-6-5-16(11-19(18)24)21-13-28-23-27-12-17(30(23)29-21)10-14-4-7-20-15(9-14)3-2-8-26-20/h2-9,11-13H,10H2,1H3,(H,25,31)


name: Vemurafenib
cas: 1029872-54-5
chebiid: CHEBI:63637
chemspiderid: 24747352
dtxsid: DTXSID50238710
formula: C23H18Cl1F2N3O3S1
inchikey: GPXBXXGIAQBQNI-UHFFFAOYSA-N
norman_susdat_id: NS00008103
pubchem_cid: 42611257
smiles: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(cc23)-c2ccc(Cl)cc2)c1F
inchi:
InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)


cas: 1029939-86-3
formula: C28H39NO5
inchikey: XLCNVWUKICLURR-UHFFFAOYSA-N
norman_susdat_id: NS00072854
pubchem_cid: 24999143
smiles: c1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OCCN1CCOCC1
name:
4-[2-(4-{dispiro[adamantane-2,2'-[1,3,5]trioxolane-4',1''-cyclohexane]-4''-yl}phenoxy)ethyl]morpholine

inchi:
InChI=1S/C28H39NO5/c1-3-26(31-14-11-29-9-12-30-13-10-29)4-2-22(1)23-5-7-27(8-6-23)32-28(34-33-27)24-16-20-15-21(18-24)19-25(28)17-20/h1-4,20-21,23-25H,5-19H2


name: Sulfamidochrysoidine
cas: 103-12-8
chemspiderid: 60257
dtxsid: DTXSID60145608
formula: C12H13N5O2S1
inchikey: ABBQGOCHXSPKHJ-UHFFFAOYSA-N
norman_susdat_id: NS00009768
pubchem_cid: 66895
smiles: Nc1ccc(N=Nc2ccc(cc2)S(N)(=O)=O)c(N)c1
inchi:
InChI=1S/C12H13N5O2S/c13-8-1-6-12(11(14)7-8)17-16-9-2-4-10(5-3-9)20(15,18)19/h1-7H,13-14H2,(H2,15,18,19)


name: Bis(2-ethylhexyl)hexanedioate
cas: 103-23-1
chebiid: CHEBI:34675
chemspiderid: 7358
dtxsid: DTXSID0020606
formula: C22H42O4
inchikey: SAOKZLXYCUGLFA-UHFFFAOYSA-N
norman_susdat_id: NS00008424
pubchem_cid: 7641
smiles: CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC
inchi:
InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3


name: Bis(2-ethylhexyl) nonanedioate
cas: 103-24-2
chemspiderid: 7359
dtxsid: DTXSID3026697
formula: C25H48O4
inchikey: ZDWGXBPVPXVXMQ-UHFFFAOYSA-N
norman_susdat_id: NS00006986
pubchem_cid: 7642
smiles: CCCCC(CC)COC(=O)CCCCCCCC(=O)OCC(CC)CCCC
inchi:
InChI=1S/C25H48O4/c1-5-9-16-22(7-3)20-28-24(26)18-14-12-11-13-15-19-25(27)29-21-23(8-4)17-10-6-2/h22-23H,5-21H2,1-4H3


name: Phenylmercury propionate
cas: 103-27-5
formula: C9H10HgO2
inchikey: OOCYPIXCHKROMD-UHFFFAOYSA-M
norman_susdat_id: NS00079111
smiles: CCC(=O)[O-].[Hg+]c1ccccc1
inchi:
InChI=1/C6H5.C3H6O2.Hg/c1-2-4-6-5-3-1;1-2-3(4)5;/h1-5H;2H2,1H3,(H,4,5);/q;;+1/p-1/rC6H5Hg.C3H6O2/c7-6-4-2-1-3-5-6;1-2-3(4)5/h1-5H;2H2,1H3,(H,4,5)/q+1;/p-1


name: N,N'-Di(octan-2-yl)benzene-1,4-diamine
cas: 103-96-8
chemspiderid: 7404
dtxsid: DTXSID5051523
formula: C22H40N2
inchikey: APTGHASZJUAUCP-UHFFFAOYNA-N
norman_susdat_id: NS00021462
pubchem_cid: NA
smiles: CCCCCCC(C)Nc1ccc(NC(C)CCCCCC)cc1
inchi:
InChI=1S/C22H40N2/c1-5-7-9-11-13-19(3)23-21-15-17-22(18-16-21)24-20(4)14-12-10-8-6-2/h15-20,23-24H,5-14H2,1-4H3/t19-,20+


name: Dodecanamide, N-(4-hydroxyphenyl)-
cas: 103-98-0
chemspiderid: 60264
dtxsid: DTXSID1059286
formula: C18H29N1O2
inchikey: JVKWTDRHWOSRFT-UHFFFAOYSA-N
norman_susdat_id: NS00023273
pubchem_cid: 66902
smiles: CCCCCCCCCCCC(=O)Nc1ccc(O)cc1
inchi:
InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-10-11-18(21)19-16-12-14-17(20)15-13-16/h12-15,20H,2-11H2,1H3,(H,19,21)


name: N-(4-Hydroxyphenyl)stearamide
cas: 103-99-1
chemspiderid: 7405
dtxsid: DTXSID6059287
formula: C24H41N1O2
inchikey: YASWBJXTHOXPGK-UHFFFAOYSA-N
norman_susdat_id: NS00021463
pubchem_cid: 7689
smiles: CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(O)cc1
inchi:
InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(27)25-22-18-20-23(26)21-19-22/h18-21,26H,2-17H2,1H3,(H,25,27)


name: 3,3'-[(phenylmethylene)bis(thio)]bispropionic acid
cas: 1030-02-0
dtxsid: DTXSID3061421
formula: C13H16O4S2
inchikey: KSXRJLUOKLRLEN-UHFFFAOYSA-N
norman_susdat_id: NS00042197
pubchem_cid: 70572
smiles: O=C(O)CCSC(SCCC(=O)O)C=1C=CC=CC1
inchi:
InChI=1/C13H16O4S2/c14-11(15)6-8-18-13(19-9-7-12(16)17)10-4-2-1-3-5-10/h1-5,13H,6-9H2,(H,14,15)(H,16,17)


name: Suvorexant
cas: 1030377-33-3
chebiid: CHEBI:82698
dtxsid: DTXSID90145616
formula: C23H23ClN6O2
inchikey: JYTNQNCOQXFQPK-MRXNPFEDSA-N
norman_susdat_id: NS00067952
smiles: C[C@@H]1CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
inchi:
InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1


name: (1R)-2-(benzylamino)-1-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanol
cas: 1030385-16-0
chemspiderid: 19201146
formula: C18H20F1N1O2
inchikey: UWHPUMRASBVSQY-AEFFLSMTSA-N
norman_susdat_id: NS00003916
pubchem_cid: 20575860
smiles: O[C@H](CNCc1ccccc1)[C@@H]1CCc2cc(F)ccc2O1
inchi:
InChI=1S/C18H20FNO2/c19-15-7-9-17-14(10-15)6-8-18(22-17)16(21)12-20-11-13-4-2-1-3-5-13/h1-5,7,9-10,16,18,20-21H,6,8,11-12H2/t16-,18+/m1/s1


name: Lufenuron
cas: 103055-07-8
chebiid: CHEBI:39384
chemspiderid: 64813
dtxsid: DTXSID5034357
formula: C17H8Cl2F8N2O3
inchikey: PWPJGUXAGUPAHP-UHFFFAOYSA-N
norman_susdat_id: NS00001576
pubchem_cid: 71777
smiles: FC(C(F)(F)F)C(F)(F)Oc1cc(Cl)c(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl
inchi:
InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)


name: Daptomycin
cas: 103060-53-3
chemspiderid: 16743717
dtxsid: DTXSID1041009
formula: C72H101N17O26
inchikey: DOAKLVKFURWEDJ-OFNKPWESSA-N
norman_susdat_id: NS00008583
pubchem_cid: 16129629
inchi:
InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)(H,81,93)(H,82,95)(H,83,104)(H,84,108)(H,85,106)(H,86,109)(H,87,113)(H,88,111)(H,89,110)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/t35?,36-,37?,43+,44+,45+,46+,47+,48+,49+,50-,60+,61?/m1/s1

smiles:
CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)NC1C(C)OC(=O)[C@H](CC(=O)c2ccccc2N)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O)C(C)CC(O)=O


name: MK-8245
cas: 1030612-90-8
dtxsid: DTXSID80145625
formula: C17H16BrFN6O4
inchikey: UJEAABFSXKCSGI-UHFFFAOYSA-N
norman_susdat_id: NS00072537
pubchem_cid: 24988881
smiles: O=C(O)Cn1nnc(-c2cc(N3CCC(Oc4cc(F)ccc4Br)CC3)no2)n1
inchi:
InChI=1S/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27)


name: 1-Benzyl-4-(isopropylamino)piperidine-4-carboxamide
cas: 1031-36-3
chemspiderid: 63742
dtxsid: DTXSID10145638
formula: C16H25N3O1
inchikey: MSWWMXGLWBQMNG-UHFFFAOYSA-N
norman_susdat_id: NS00023206
pubchem_cid: 70573
smiles: CC(C)NC1(CCN(Cc2ccccc2)CC1)C(=O)N
inchi:
InChI=1S/C16H25N3O/c1-13(2)18-16(15(17)20)8-10-19(11-9-16)12-14-6-4-3-5-7-14/h3-7,13,18H,8-12H2,1-2H3,(H2,17,20)


name: 1-Benzyl-4-(propylamino)piperidine-4-carboxamide
cas: 1031-37-4
chemspiderid: 63743
dtxsid: DTXSID70145639
formula: C16H25N3O1
inchikey: SXXNRWUIGQVITE-UHFFFAOYSA-N
norman_susdat_id: NS00023207
pubchem_cid: 70574
smiles: CCCNC1(CCN(Cc2ccccc2)CC1)C(=O)N
inchi:
InChI=1S/C16H25N3O/c1-2-10-18-16(15(17)20)8-11-19(12-9-16)13-14-6-4-3-5-7-14/h3-7,18H,2,8-13H2,1H3,(H2,17,20)


name: Triamiphos
cas: 1031-47-6
chebiid: CHEBI:82069
chemspiderid: 13341
dtxsid: DTXSID2042482
formula: C12H19N6OP
inchikey: BABJTMNVJXLAEX-UHFFFAOYSA-N
norman_susdat_id: NS00073942
pubchem_cid: 13943
smiles: CN(C)P(=O)(N(C)C)N1N=C(N=C1N)C1=CC=CC=C1
inchi:
InChI=1S/C12H19N6OP/c1-16(2)20(19,17(3)4)18-12(13)14-11(15-18)10-8-6-5-7-9-10/h5-9H,1-4H3,(H2,13,14,15)


name: Tribenoside
cas: 10310-32-4
chemspiderid: 169970
dtxsid: DTXSID7023697
formula: C29H34O6
inchikey: ULLNJSBQMBKOJH-UHFFFAOYSA-N
norman_susdat_id: NS00014364
pubchem_cid: 5557
smiles: CCOC1O[C@H](C(COCc2ccccc2)OCc3ccccc3)[C@H](OCc4ccccc4)[C@H]1O
inchi:
InChI=1S/C29H34O6/c1-2-32-29-26(30)28(34-20-24-16-10-5-11-17-24)27(35-29)25(33-19-23-14-8-4-9-15-23)21-31-18-22-12-6-3-7-13-22/h3-17,25-30H,2,18-21H2,1H3/t25?,26-,27-,28-,29?/m1/s1


name: Ethylenebis[tris(2-cyanoethyl)phosphonium] dibromide
cas: 10310-38-0
dtxsid: DTXSID20872766
formula: C20H28N6P2
inchikey: ASPCPFMPVFIZFT-UHFFFAOYSA-L
norman_susdat_id: NS00055243
pubchem_cid: 82538
smiles: [Br-].[Br-].N#CCC[P+](CCC#N)(CCC#N)CC[P+](CCC#N)(CCC#N)CCC#N
inchi:
InChI=1/C20H28N6P2.2BrH/c21-7-1-13-27(14-2-8-22,15-3-9-23)19-20-28(16-4-10-24,17-5-11-25)18-6-12-26;;/h1-6,13-20H2;2*1H/q+2;;/p-2


name: Dialifor
cas: 10311-84-9
chebiid: CHEBI:82158
chemspiderid: 23490
dtxsid: DTXSID0037522
formula: C14H17Cl1N1O4P1S2
inchikey: MUMQYXACQUZOFP-UHFFFAOYSA-N
norman_susdat_id: NS00005664
pubchem_cid: 25146
smiles: CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O
inchi:
InChI=1S/C14H17ClNO4PS2/c1-3-19-21(22,20-4-2)23-12(9-15)16-13(17)10-7-5-6-8-11(10)14(16)18/h5-8,12H,3-4,9H2,1-2H3


name: 17ß-hydroxyandrost-4-en-3-one hexanoate
cas: 10312-45-5
dtxsid: DTXSID10908205
formula: C25H38O3
inchikey: WIGTZVOQGIFMAV-BKWLFHPQSA-N
norman_susdat_id: NS00055244
pubchem_cid: 112100
smiles: O=C(OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)CCCCC
inchi:
InChI=1/C25H38O3/c1-4-5-6-7-23(27)28-22-11-10-20-19-9-8-17-16-18(26)12-14-24(17,2)21(19)13-15-25(20,22)3/h16,19-22H,4-15H2,1-3H3


name: Amlodipine
cas: 103129-82-4
chebiid: CHEBI:53796
dtxsid: DTXSID50904504
formula: C20H25ClN2O5
inchikey: HTIQEAQVCYTUBX-KRWDZBQOSA-N
norman_susdat_id: NS00098782
pubchem_cid: 9822750
smiles: CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl
inchi:
InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3/t17-/m0/s1


cas: 103137-88-8
formula: C20H30N7O23P5
inchikey: JCFDSPQTEMXXLO-SLFMBYJQSA-N
norman_susdat_id: NS00073485
pubchem_cid: 447202
name:
[({[({[({[5-(6-amino-9h-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]({[3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinic acid

inchi:
InChI=1S/C20H30N7O23P5/c1-8-3-26(20(32)25-18(8)31)12-2-9(28)10(45-12)4-43-51(33,34)47-53(37,38)49-55(41,42)50-54(39,40)48-52(35,36)44-5-11-14(29)15(30)19(46-11)27-7-24-13-16(21)22-6-23-17(13)27/h3,6-7,9-12,14-15,19,28-30H,2,4-5H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,22,23)(H,25,31,32)/t9-,10+,11+,12+,14+,15+,19+/m0/s1

smiles:
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)O2)c(=O)[nH]c1=O


name: Anatoxin a(S)
cas: 103170-78-1
dtxsid: DTXSID20897217
formula: C7H17N4O4P
inchikey: FYXHGVMFJYHPFX-ZCFIWIBFSA-N
norman_susdat_id: NS00075414
smiles: COP(O)(=O)ON1[C@@H](CN(C)C)CN=C1N
inchi:
InChI=1S/C7H17N4O4P/c1-10(2)5-6-4-9-7(8)11(6)15-16(12,13)14-3/h6H,4-5H2,1-3H3,(H2,8,9)(H,12,13)/t6-/m1/s1


name: Pranlukast
cas: 103177-37-3
chebiid: CHEBI:94810
dtxsid: DTXSID3043782
formula: C27H23N5O4
inchikey: NBQKINXMPLXUET-UHFFFAOYSA-N
norman_susdat_id: NS00068609
pubchem_cid: 4887
smiles: O=C(Nc1cccc2c(=O)cc(-c3nnn[nH]3)oc12)c1ccc(OCCCCc2ccccc2)cc1
inchi:
InChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32)


name: 2-methyl-3,3'-spirobi[3H-naphtho[2,1-b]pyran]
cas: 10318-38-4
dtxsid: DTXSID10884459
formula: C26H18O2
inchikey: UDFAHPRGDYRYPU-UHFFFAOYSA-N
norman_susdat_id: NS00054373
pubchem_cid: 112028
smiles: O1C2=CC=C3C=CC=CC3=C2C=CC14OC5=CC=C6C=CC=CC6=C5C=C4C
inchi:
InChI=1/C26H18O2/c1-17-16-23-21-9-5-3-7-19(21)11-13-25(23)28-26(17)15-14-22-20-8-4-2-6-18(20)10-12-24(22)27-26/h2-16H,1H3


name: Cytidylyl(5'<U+2192>2')adenosine
cas: 10318-62-4
formula: C19H25N8O11P
inchikey: CGVNMMGNWINOGL-UHFFFAOYSA-N
norman_susdat_id: NS00053944
pubchem_cid: NA
smiles: O=C1N=C(N)C=CN1C2OC(COP(=O)(O)OC3C(O)C(OC3N4C=NC=5N=CN=C(N)C54)CO)C(O)C2O
inchi:
InChI=1/C19H25N8O11P/c20-9-1-2-26(19(32)25-9)17-13(31)11(29)8(37-17)4-35-39(33,34)38-14-12(30)7(3-28)36-18(14)27-6-24-16-10(27)15(21)22-5-23-16/h1-2,5-8,11-14,17-18,28-31H,3-4H2,(H,33,34)(H2,20,25,32)(H2,21,22,23)


name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-N-(4-methoxyphenyl)octanamide
cas: 103188-04-1
dtxsid: DTXSID30896195
formula: C15H8F15NO2
inchikey: DSPWNJWBOWPKLF-UHFFFAOYSA-N
norman_susdat_id: NS00110087
smiles: COc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
inchi:
InChI=1S/C15H8F15NO2/c1-33-7-4-2-6(3-5-7)31-8(32)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h2-5H,1H3,(H,31,32)


name: N-cis-caffeoyltyramine
cas: 103188-48-3
dtxsid: DTXSID70711131
formula: C17H17NO4
inchikey: VSHUQLRHTJOKTA-XBXARRHUSA-N
norman_susdat_id: NS00070873
pubchem_cid: 9994897
smiles: O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1
inchi:
InChI=1S/C17H17NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-8,11,19-21H,9-10H2,(H,18,22)/b8-4+


name: Perfluoro-2,9-dimethyldecane
cas: 103188-55-2
dtxsid: DTXSID20893310
formula: C12F26
inchikey: QXTVEUMPQVYRDN-UHFFFAOYSA-N
norman_susdat_id: NS00109649
smiles: FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
inchi:
InChI=1S/C12F26/c13-1(9(27,28)29,10(30,31)32)3(15,16)5(19,20)7(23,24)8(25,26)6(21,22)4(17,18)2(14,11(33,34)35)12(36,37)38


name: C.I. Disperse Yellow 64
cas: 10319-14-9
chemspiderid: 23496
dtxsid: DTXSID2044503
formula: C18H10Br1N1O3
inchikey: DVBLPJWQXDCAKU-UHFFFAOYSA-N
norman_susdat_id: NS00020135
pubchem_cid: 25152
smiles: Oc1c(Br)c2ccccc2nc1C1C(=O)c2ccccc2C1=O
inchi:
InChI=1S/C18H10BrNO3/c19-14-11-7-3-4-8-12(11)20-15(18(14)23)13-16(21)9-5-1-2-6-10(9)17(13)22/h1-8,13,23H


name: 2'-Deoxycytidine 5'-monophosphate (dCMP)
cas: 1032-65-1
chemspiderid: 13343
formula: C9H14N3O7P1
inchikey: NCMVOABPESMRCP-UHFFFAOYSA-N
norman_susdat_id: NS00014660
pubchem_cid: 624
smiles: C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O
inchi:
InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)


name: Propizepine
cas: 10321-12-7
chebiid: CHEBI:135250
chemspiderid: 100443
formula: C17H20N4O1
inchikey: YFLBETLXDPBWTD-UHFFFAOYSA-N
norman_susdat_id: NS00015461
pubchem_cid: 112029
smiles: CC(CN1C2=CC=CC=C2NC3=C(C1=O)C=CC=N3)N(C)C
inchi:
InChI=1S/C17H20N4O/c1-12(20(2)3)11-21-15-9-5-4-8-14(15)19-16-13(17(21)22)7-6-10-18-16/h4-10,12H,11H2,1-3H3,(H,18,19)


name: D-fructose-1
cas: 103213-33-8
chebiid: CHEBI:16905
formula: C6H14O12P2
inchikey: XPYBSIWDXQFNMH-UYFOZJQFSA-N
norman_susdat_id: NS00069896
pubchem_cid: 84951
smiles: O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
inchi:
InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1


name: D-Fructose 1-phosphate
cas: 103213-46-3
chebiid: CHEBI:139419
chemspiderid: 105229
formula: C6H13O9P1
inchikey: RHKKZBWRNHGJEZ-ARQDHWQXSA-N
norman_susdat_id: NS00015224
pubchem_cid: 10400369
smiles: C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)O
inchi:
InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1


name: 5-Fluorodeoxyuridylate
cas: 103226-10-4
chebiid: CHEBI:2129
dtxsid: DTXSID60158450
formula: C9H12FN2O8P
inchikey: HFEKDTCAMMOLQP-RRKCRQDMSA-N
norman_susdat_id: NS00069545
pubchem_cid: 8642
smiles: O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1F
inchi:
InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1


name: Cefempidone
cas: 103238-57-9
chemspiderid: 8228664
dtxsid: DTXSID40145707
formula: C22H22N7O6S2
inchikey: CUCFRCCRYQDMNM-PXIRVSTKSA-N
norman_susdat_id: NS00011600
pubchem_cid: 71463603
smiles: C1CNC(=O)C1O/N=C(/C2=CN=C(S2)N)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)C[N+]5=CC=CC=C5)C(=O)[O-]
inchi:
InChI=1S/C22H21N7O6S2/c23-22-25-8-13(37-22)14(27-35-12-4-5-24-17(12)30)18(31)26-15-19(32)29-16(21(33)34)11(10-36-20(15)29)9-28-6-2-1-3-7-28/h1-3,6-8,12,15,20H,4-5,9-10H2,(H4-,23,24,25,26,27,30,31,33,34)/t12?,15-,20-/m1/s1


cas: 103241-64-1
chemspiderid: 4590477
dtxsid: DTXSID50888810
formula: C22H15Cl2N3O5S1
inchikey: XVRGRKHZIGKTEW-SRTPWMEPSA-M
norman_susdat_id: NS00020557
pubchem_cid: NA
smiles: [H]/N=C/1C=CC2=CC(=CC(=O)C2=C1NNc3cc(ccc3Oc4ccccc4Cl)Cl)S(=O)(=O)[O-].[Na+]
name:
2-Naphthalenesulfonic acid, 6-amino-5-[2-[5-chloro-2-(2-chlorophenoxy)phenyl]diazenyl]-4-hydroxy-, sodium salt (1:1)

inchi:
InChI=1S/C22H15Cl2N3O5S/c23-13-6-8-20(32-19-4-2-1-3-15(19)24)17(10-13)26-27-22-16(25)7-5-12-9-14(33(29,30)31)11-18(28)21(12)22/h1-11,25-27H,(H,29,30,31)/b25-16+


name: Copanlisib
cas: 1032568-63-0
chebiid: CHEBI:173077
dtxsid: DTXSID00145728
formula: C23H28N8O4
inchikey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
norman_susdat_id: NS00072920
smiles: COc1c(OCCCN2CCOCC2)ccc2c1N=C(/N=C(O)c1cnc(N)nc1)N1CCN=C21
inchi:
InChI=1S/C23H28N8O4/c1-33-19-17(35-10-2-6-30-8-11-34-12-9-30)4-3-16-18(19)28-23(31-7-5-25-20(16)31)29-21(32)15-13-26-22(24)27-14-15/h3-4,13-14H,2,5-12H2,1H3,(H2,24,26,27)(H,28,29,32)


name: Apitolisib
cas: 1032754-93-0
dtxsid: DTXSID50145738
formula: C23H30N8O3S
inchikey: YOVVNQKCSKSHKT-HNNXBMFYSA-N
norman_susdat_id: NS00072853
pubchem_cid: 25254071
smiles: Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
inchi:
InChI=1S/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/m0/s1


name: Benzyl hexadecyl dimethyl ammonium
cas: 10328-34-4
chebiid: CHEBI:135523
chemspiderid: 28944
dtxsid: DTXSID3047007
formula: C25H46N1
inchikey: QDYLMAYUEZBUFO-UHFFFAOYSA-N
norman_susdat_id: NS00004120
pubchem_cid: 31203
smiles: CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
inchi:
InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1


name: Benzododecinium
cas: 10328-35-5
chebiid: CHEBI:135611
chemspiderid: 8424
dtxsid: DTXSID60872947
formula: C21H38N1
inchikey: CYDRXTMLKJDRQH-UHFFFAOYSA-N
norman_susdat_id: NS00001938
pubchem_cid: 8754
smiles: CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
inchi:
InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1


name: Gsk1292263
cas: 1032823-75-8
formula: C23H28N4O4S
inchikey: AYJRTVVIBJSSKN-UHFFFAOYSA-N
norman_susdat_id: NS00072909
pubchem_cid: 24996872
smiles: CC(C)c1noc(N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)CC2)n1
inchi:
InChI=1S/C23H28N4O4S/c1-16(2)22-25-23(31-26-22)27-12-10-17(11-13-27)15-30-19-6-9-21(24-14-19)18-4-7-20(8-5-18)32(3,28)29/h4-9,14,16-17H,10-13,15H2,1-3H3


name: 1-Naphthyl 2-acetamido-2-deoxy-beta-D-glucopyranoside
cas: 10329-98-3
chebiid: CHEBI:90331
chemspiderid: 100504
dtxsid: DTXSID40145747
formula: C18H21N1O6
inchikey: QJRYPNZYBXWKEV-DUQPFJRNSA-N
norman_susdat_id: NS00023215
pubchem_cid: 112106
smiles: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2ccccc2ccc1
inchi:
InChI=1S/C18H21NO6/c1-10(21)19-15-17(23)16(22)14(9-20)25-18(15)24-13-8-4-6-11-5-2-3-7-12(11)13/h2-8,14-18,20,22-23H,9H2,1H3,(H,19,21)/t14?,15-,16-,17-,18-/m1/s1


name: Ceritinib
cas: 1032900-25-6
chebiid: CHEBI:78432
chemspiderid: 29315053
dtxsid: DTXSID10725373
formula: C28H36Cl1N5O3S1
inchikey: VERWOWGGCGHDQE-UHFFFAOYSA-N
norman_susdat_id: NS00040660
pubchem_cid: 57379345
smiles: CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
inchi:
InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)


name: 4(1H)-Quinazolinone, 2-(3,5-dichloro-2-hydroxyphenyl)-
cas: 1033-16-5
chemspiderid: 4576479
dtxsid: DTXSID8061422
formula: C14H8Cl2N2O2
inchikey: IZKYBVYMLNWKGE-UHFFFAOYSA-N
norman_susdat_id: NS00023219
pubchem_cid: NA
smiles: Oc1c(cc(Cl)cc1Cl)c1nc2ccccc2c(=O)[nH]1
inchi:
InChI=1S/C14H8Cl2N2O2/c15-7-5-9(12(19)10(16)6-7)13-17-11-4-2-1-3-8(11)14(20)18-13/h1-6,19H,(H,17,18,20)


name: Ethyl 4-oxo-1-phenethylpiperidine-3-carboxylate hydrochloride
cas: 1033-93-8
formula: C16H21NO3
inchikey: LMTQWMZJZQCHRG-UHFFFAOYSA-N
norman_susdat_id: NS00042645
pubchem_cid: 70577
smiles: Cl.O=C(OCC)C1C(=O)CCN(CCC=2C=CC=CC2)C1
inchi:
InChI=1/C16H21NO3.ClH/c1-2-20-16(19)14-12-17(11-9-15(14)18)10-8-13-6-4-3-5-7-13;/h3-7,14H,2,8-12H2,1H3;1H


name: Disodium 3-[[4-[(7-amino-1-hydroxy-3-sulphonato-2-naphthyl)azo]-1-naphthyl]azo]salicylate
cas: 10330-04-8
dtxsid: DTXSID50889589
formula: C27H19N5O7S
inchikey: QENJECLVTWIZIG-UHFFFAOYSA-L
norman_susdat_id: NS00053915
pubchem_cid: 160935
inchi:
InChI=1/C27H19N5O7S.2Na/c28-15-9-8-14-12-23(40(37,38)39)24(26(34)19(14)13-15)32-30-21-11-10-20(16-4-1-2-5-17(16)21)29-31-22-7-3-6-18(25(22)33)27(35)36;;/h1-13,33-34H,28H2,(H,35,36)(H,37,38,39);;/q;2*+1/p-2

smiles:
[Na+].[Na+].O=C([O-])C=1C=CC=C(N=NC2=CC=C(N=NC=3C(O)=C4C=C(N)C=CC4=CC3S(=O)(=O)[O-])C=5C=CC=CC25)C1O


name: N-(N6-trifluoroacetyl-L-lysyl)-L-proline
cas: 103300-89-6
chemspiderid: 18913204
formula: C13H20F3N3O4
inchikey: MUYCUFZXUZRHSL-IUCAKERBSA-N
norman_susdat_id: NS00003819
pubchem_cid: 51411335
smiles: N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N1CCC[C@H]1C(O)=O
inchi:
InChI=1S/C13H20F3N3O4/c14-13(15,16)12(23)18-6-2-1-4-8(17)10(20)19-7-3-5-9(19)11(21)22/h8-9H,1-7,17H2,(H,18,23)(H,21,22)/t8-,9-/m0/s1


name: 2-{[(4-Chloro-3-methylpyridin-2-yl)methyl]sulfanyl}-1H-benzimidazole
cas: 103312-62-5
chemspiderid: 9696896
dtxsid: DTXSID80468008
formula: C14H12Cl1N3S1
inchikey: NKBICFMRRCFCFT-UHFFFAOYSA-N
norman_susdat_id: NS00008699
pubchem_cid: 11522109
smiles: Cc1c(Cl)ccnc1CSc1nc2ccccc2[nH]1
inchi:
InChI=1S/C14H12ClN3S/c1-9-10(15)6-7-16-13(9)8-19-14-17-11-4-2-3-5-12(11)18-14/h2-7H,8H2,1H3,(H,17,18)


name: 3-hydroxy-2,2-bis(hydroxymethyl)propyl oleate
cas: 10332-32-8
formula: C23H44O5
inchikey: QQVGEJLUEOSDBB-KTKRTIGZSA-N
norman_susdat_id: NS00086455
smiles: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(CO)(CO)CO
inchi:
InChI=1/C23H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)28-21-23(18-24,19-25)20-26/h9-10,24-26H,2-8,11-21H2,1H3


name: 2-(4-Bromophenyl)-5-(prop-1-en-2-yl)-1,3,4-oxadiazole
cas: 1033201-91-0
chemspiderid: 25949848
dtxsid: DTXSID40674441
formula: C11H9BrN2O
inchikey: YUUBWQRLLKKXNN-UHFFFAOYSA-N
norman_susdat_id: NS00000760
pubchem_cid: 46738790
smiles: CC(=C)C1=NN=C(O1)C1=CC=C(Br)C=C1
inchi:
InChI=1S/C14H19NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,15H,7-9H2,1-2H3,(H,17,18)


name: Bis(2-amino-1,7-dihydro-6H-purin-6-one) sulphate
cas: 10333-92-3
formula: C5H5N5O.1/2H2O4S
inchikey: JXUOOUXZIHGPTG-UHFFFAOYSA-N
norman_susdat_id: NS00086827
smiles: NC1=Nc2[nH]cnc2C(=O)N1.NC3=Nc4[nH]cnc4C(=O)N3.OS(=O)(=O)O
inchi:
InChI=1/2C5H5N5O.H2O4S/c2*6-5-9-3-2(4(11)10-5)7-1-8-3;1-5(2,3)4/h2*1H,(H4,6,7,8,9,10,11);(H2,1,2,3,4)


name: Letrazuril
cas: 103337-74-2
dtxsid: DTXSID60869392
formula: C17H9Cl2FN4O2
inchikey: XQKYUBTUOHHNDV-GFCCVEGCSA-N
norman_susdat_id: NS00068375
smiles: N#C[C@H](c1ccc(F)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl
inchi:
InChI=1S/C17H9Cl2FN4O2/c18-13-5-11(24-17(26)23-15(25)8-22-24)6-14(19)16(13)12(7-21)9-1-3-10(20)4-2-9/h1-6,8,12H,(H,23,25,26)/t12-/m1/s1


cas: 1033385-42-0
dtxsid: DTXSID50897609
norman_susdat_id: NS00110843
name:
Poly[oxy[trifluoro(trifluoromethyl)-1,2-ethanediyl]], α-[1,2,2,2-tetrafluoro-1-[[(2-hydroxyethyl)amino]carbonyl]ethyl]-ω-[tetrafluoro(trifluoromethyl)ethoxy]-, ether with α-hydro-ω-hydroxypoly(oxy-1,2-ethanediyl) (2:1)


name: N-hydroxyoleamide
cas: 10335-69-0
dtxsid: DTXSID80884461
formula: C18H35NO2
inchikey: LTXHELLMCCEDJG-KTKRTIGZSA-N
norman_susdat_id: NS00054763
pubchem_cid: 6436367
smiles: O=C(NO)CCCCCCCC=CCCCCCCCC
inchi:
InChI=1/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19-21/h9-10,21H,2-8,11-17H2,1H3,(H,19,20)


name: Flumioxazin
cas: 103361-09-7
chebiid: CHEBI:8939
chemspiderid: 83443
dtxsid: DTXSID7032555
formula: C19H15F1N2O4
inchikey: FOUWCSDKDDHKQP-UHFFFAOYSA-N
norman_susdat_id: NS00010176
pubchem_cid: 92425
smiles: Fc1cc2OCC(=O)N(CC#C)c2cc1N1C(=O)C2=C(CCCC2)C1=O
inchi:
InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2


name: 2'-Deoxy-5-(heptafluoropropyl)uridine
cas: 1033630-69-1
dtxsid: DTXSID80896286
formula: C12H11F7N2O5
inchikey: RUBJGSLXONDMLG-RRKCRQDMSA-N
norman_susdat_id: NS00111806
smiles: OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C(=O)NC1=O)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C12H11F7N2O5/c13-10(14,11(15,16)12(17,18)19)4-2-21(9(25)20-8(4)24)7-1-5(23)6(3-22)26-7/h2,5-7,22-23H,1,3H2,(H,20,24,25)/t5-,6+,7+/m0/s1


name: Telotristat Ethyl
cas: 1033805-22-9
formula: C27H26ClF3N6O3
inchikey: MDSQOJYHHZBZKA-GBXCKJPGSA-N
norman_susdat_id: NS00072568
smiles: CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1
inchi:
InChI=1S/C27H26ClF3N6O3/c1-3-39-25(38)20(32)12-16-4-6-17(7-5-16)21-14-23(35-26(33)34-21)40-24(27(29,30)31)19-9-8-18(28)13-22(19)37-11-10-15(2)36-37/h4-11,13-14,20,24H,3,12,32H2,1-2H3,(H2,33,34,35)/t20-,24+/m0/s1


cas: 1033852-62-8
dtxsid: DTXSID60647238
formula: C15H19N5O4S2
inchikey: FENWRHVHBZQJGW-UHFFFAOYSA-N
norman_susdat_id: NS00071748
smiles: CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(N)(=O)=O)sc3OCC)nc12
name:
5-Ethoxy-4-(1-methyl-7-oxo-3-propyl-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)thiophene-2-sulfonamide

inchi:
InChI=1S/C15H19N5O4S2/c1-4-6-9-11-12(20(3)19-9)14(21)18-13(17-11)8-7-10(26(16,22)23)25-15(8)24-5-2/h7H,4-6H2,1-3H3,(H2,16,22,23)(H,17,18,21)


name: O-(4-hydroxyphenyl)-DL-tyrosine
cas: 1034-10-2
chebiid: CHEBI:30662
formula: C15H15NO4
inchikey: KKCIOUWDFWQUBT-AWEZNQCLSA-N
norman_susdat_id: NS00080209
smiles: N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(=O)O
inchi:
InChI=1/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)


name: Desoxycodeine C
cas: 1034-48-6
chemspiderid: 4588996
dtxsid: DTXSID10145815
formula: C18H21N1O2
inchikey: WGCZJYPFTQGLTI-SCGCMHLBSA-N
norman_susdat_id: NS00023234
pubchem_cid: 5486630
smiles: COc1ccc2C[C@@H]3[C@@H]4CC=C[C@@H]5Oc1c2[C@]45CCN3C
inchi:
InChI=1S/C18H21NO2/c1-19-9-8-18-12-4-3-5-15(18)21-17-14(20-2)7-6-11(16(17)18)10-13(12)19/h3,5-7,12-13,15H,4,8-10H2,1-2H3/t12-,13+,15-,18+/m0/s1


name: (bromomethyl)triphenylphosphonium bromide
cas: 1034-49-7
dtxsid: DTXSID80908358
formula: C19H17BrP
inchikey: YFTMLUSIDVFTKU-UHFFFAOYSA-M
norman_susdat_id: NS00042661
pubchem_cid: 2733422
smiles: [Br-].BrC[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3
inchi:
InChI=1/C19H17BrP.BrH/c20-16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;/h1-15H,16H2;1H/q+1;/p-1


name: Bis(3-methylbutyl) sebacate
cas: 10340-42-8
chemspiderid: 74505
dtxsid: DTXSID90145818
formula: C20H38O4
inchikey: AZTORLUDPYUCLK-UHFFFAOYSA-N
norman_susdat_id: NS00023227
pubchem_cid: 82557
smiles: CC(C)CCOC(=O)CCCCCCCCC(=O)OCCC(C)C
inchi:
InChI=1S/C20H38O4/c1-17(2)13-15-23-19(21)11-9-7-5-6-8-10-12-20(22)24-16-14-18(3)4/h17-18H,5-16H2,1-4H3


name: Behenyl benzoate
cas: 103403-38-9
chemspiderid: 2291233
dtxsid: DTXSID60883119
formula: C29H50O2
inchikey: IACXYDVFQDGXJF-UHFFFAOYSA-N
norman_susdat_id: NS00013395
pubchem_cid: 3025489
smiles: CCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1
inchi:
InChI=1S/C29H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-31-29(30)28-25-22-21-23-26-28/h21-23,25-26H,2-20,24,27H2,1H3


name: 3-deoxy-alpha-d-manno-oct-2-ulopyranosonic acid
cas: 103404-70-2
chebiid: CHEBI:43577
formula: C8H14O8
inchikey: NNLZBVFSCVTSLA-HXUQBWEZSA-N
norman_susdat_id: NS00070063
pubchem_cid: 445569
smiles: O=C(O)[C@@]1(O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O1
inchi:
InChI=1S/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)/t3-,4-,5-,6-,8-/m1/s1


name: ditetradecyl fumarate
cas: 10341-03-4
chemspiderid: 4942255
formula: C32H60O4
inchikey: DYVHFPDDBMMBAX-BYYHNAKLSA-N
norman_susdat_id: NS00004782
pubchem_cid: 6437727
smiles: CCCCCCCCCCCCCCOC(=O)C=CC(=O)OCCCCCCCCCCCCCC
inchi:
InChI=1S/C32H60O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-35-31(33)27-28-32(34)36-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26,29-30H2,1-2H3/b28-27+


cas: 1034138-69-6
inchikey: XJUYZNGIWRYGIG-ULIFNZDWSA-N
norman_susdat_id: NS00077251
smiles: O=C1N(C(C2=CC=CC=C12)=O)CCCCN(C1=CC(=C(C=C1)/N=N/C1=C(C=C(C=C1C#N)[N+](=O)[O-])C#N)C)CC
name:
2-[(E)-(4-{[4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butyl](ethyl)amino}-2-methylphenyl)diazenyl]-5-nitrobenzene-1,3-dicarbonitrile


name: AZD-5423
cas: 1034148-04-3
dtxsid: DTXSID40145823
formula: C25H21F4N3O3
inchikey: FCNQMDSJHADDFT-WNSKOXEYSA-N
norman_susdat_id: NS00073075
pubchem_cid: 24825740
smiles: COc1cccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C(F)(F)F)c1
inchi:
InChI=1S/C25H21F4N3O3/c1-15(31-24(33)25(27,28)29)23(16-4-3-5-20(12-16)34-2)35-21-10-11-22-17(13-21)14-30-32(22)19-8-6-18(26)7-9-19/h3-15,23H,1-2H3,(H,31,33)/t15-,23-/m0/s1


name: O-benzyl-N-[tert-butoxycarbonyl]-L-serine, compound with dicyclohexylamine (1:1)
cas: 10342-01-5
formula: C15H21NO5.C12H23N
inchikey: QAAQPSNBIGNDII-YDALLXLXSA-N
norman_susdat_id: NS00086865
smiles: CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)O.C2CCC(CC2)NC3CCCCC3
inchi:
InChI=1/C15H21NO5.C12H23N/c1-15(2,3)21-14(19)16-12(13(17)18)10-20-9-11-7-5-4-6-8-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18);11-13H,1-10H2


name: N-[tert-butoxycarbonyl]-L-serine, compound with dicyclohexylamine (1:1)
cas: 10342-06-0
formula: C12H23N.C8H15NO5
inchikey: SXFFBABPUQBMIL-ZSCHJXSPSA-N
norman_susdat_id: NS00086494
smiles: CC(C)(C)OC(=O)N[C@@H](CO)C(=O)O.C1CCC(CC1)NC2CCCCC2
inchi:
InChI=1/C12H23N.C8H15NO5/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-8(2,3)14-7(13)9-5(4-10)6(11)12/h11-13H,1-10H2;5,10H,4H2,1-3H3,(H,9,13)(H,11,12)


name: [3-[[1-[anilinocarbonyl]-2-oxopropyl]azo]-2-hydroxy-5-nitrobenzene-1-sulphonato(3-)]chromium
cas: 10343-55-2
formula: C16H11CrN4O8S
inchikey: VMOPRKNYGVYZMU-TVWXOORISA-L
norman_susdat_id: NS00086495
smiles: CC(=O)C1(N=Nc2cc(cc3c2O[Cr]1OS3(=O)=O)N(=O)=O)C(=O)Nc4ccccc4
inchi:
InChI=1/C16H13N4O8S.Cr/c1-9(21)14(16(23)17-10-5-3-2-4-6-10)19-18-12-7-11(20(24)25)8-13(15(12)22)29(26,27)28;/h2-8,22H,1H3,(H,17,23)(H,26,27,28);/q;+2/p-2/rC16H11CrN4O8S/c1-9(22)16(15(23)18-10-5-3-2-4-6-10)17-28-14-12(19-20-16)7-11(21(24)25)8-13(14)30(26,27)29-17/h2-8H,1H3,(H,18,23)


name: neopentyl(diallyl)oxy, tri(dioctyl)pyro-phosphato titanate
cas: 103432-54-8
dtxsid: DTXSID40893110
formula: C60H128O24P6Ti
inchikey: FIUYAWDAEJWJES-UHFFFAOYSA-M
norman_susdat_id: NS00113640
inchi:
InChI=1/3C16H36O7P2.C12H21O3.Ti/c3*1-5-9-11-15(7-3)13-21-25(20,23-24(17,18)19)22-14-16(8-4)12-10-6-2;1-4-7-14-10-12(6-3,9-13)11-15-8-5-2;/h3*15-16H,5-14H2,1-4H3,(H2,17,18,19);4-5H,1-2,6-11H2,3H3;/q;;;-1;+4/p-1

smiles:
C(CCC(CC)COP(OCC(CC)CCCC)(OP1([O-][Ti+4]234([O-]CC(CC)(COCC=C)COCC=C)([O-]1)[O-]P(OP(OCC(CC)CCCC)(OCC(CC)CCCC)=O)([O-]2)=O)=O)=O)C.C(CCC(CC)COP(OCC(CC)CCCC)(OP([O-]3)([O-]4)=O)=O)C.[H+].[H+].[H+].[H+].[H+]


name: p-nitrophenyl ß-D-glucopyranosiduronic acid
cas: 10344-94-2
chebiid: CHEBI:90146
formula: C12H14NO9
inchikey: QSUILVWOWLUOEU-GOVZDWNOSA-N
norman_susdat_id: NS00053460
pubchem_cid: 82565
smiles: O=C(O)C1OC(OC2=CC=C(C=C2)[N+](=O)[O-])C(O)C(O)C1O
inchi:
InChI=1/C12H13NO9/c14-7-8(15)10(11(17)18)22-12(9(7)16)21-6-3-1-5(2-4-6)13(19)20/h1-4,7-10,12,14-16H,(H,17,18)


name: 3-chloro-5-[(5-chloro-1-{1h-pyrazolo[3,4-b]pyridin-3-ylmethyl}-1h-indazol-4-yl)oxy]benzonitrile
cas: 1034474-19-5
formula: C21H12Cl2N6O
inchikey: FZBAOOQVQXATRL-UHFFFAOYSA-N
norman_susdat_id: NS00072978
pubchem_cid: 24988948
smiles: N#Cc1cc(Cl)cc(Oc2c(Cl)ccc3c2cnn3Cc2n[nH]c3ncccc23)c1
inchi:
InChI=1S/C21H12Cl2N6O/c22-13-6-12(9-24)7-14(8-13)30-20-16-10-26-29(19(16)4-3-17(20)23)11-18-15-2-1-5-25-21(15)28-27-18/h1-8,10H,11H2,(H,25,27,28)


name: (9Î², 11Î²)-21-(acetyloxy)-9,11-epoxy-pregna-1,4,16-triene-3,20-dione
cas: 103466-44-0
chemspiderid: 9903385
formula: C23H26O5
inchikey: NYZZIRWUQLDQOR-UHFFFAOYSA-N
norman_susdat_id: NS00008893
pubchem_cid: NA
smiles: CC(=O)OCC(=O)C1=CCC2C3CCC4=CC(=O)C=CC4(C)C33OC3CC12C
inchi:
InChI=1S/C23H26O5/c1-13(24)27-12-19(26)18-7-6-16-17-5-4-14-10-15(25)8-9-22(14,3)23(17)20(28-23)11-21(16,18)2/h7-10,16-17,20H,4-6,11-12H2,1-3H3


name: (1H,1H,2H,2H-perfluorooctyl)triacetoxysilane
cas: 1034681-41-8
dtxsid: DTXSID40893519
formula: C14H13F13O6Si
inchikey: CROPQCLMPPCGNC-UHFFFAOYSA-N
norman_susdat_id: NS00110337
smiles: CC(=O)O[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OC(C)=O)OC(C)=O
inchi:
InChI=1S/C14H13F13O6Si/c1-6(28)31-34(32-7(2)29,33-8(3)30)5-4-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h4-5H2,1-3H3


cas: 10347-09-8
chemspiderid: 20475369
dtxsid: DTXSID7065045
formula: C20H20Cl2N4O8
inchikey: GQTXEMGGHLUCQS-UHFFFAOYSA-N
norman_susdat_id: NS00023238
pubchem_cid: 82568
smiles: COC(=O)OCCN(CCOC(=O)OC)c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-]
name:
2,4,10-Trioxa-7-azaundecan-11-oic acid, 7-[4-[(2,6-dichloro-4-nitrophenyl)azo]phenyl]-3-oxo-, methyl ester

inchi:
InChI=1S/C20H20Cl2N4O8/c1-31-19(27)33-9-7-25(8-10-34-20(28)32-2)14-5-3-13(4-6-14)23-24-18-16(21)11-15(26(29)30)12-17(18)22/h3-6,11-12H,7-10H2,1-2H3/b24-23+


name: Maprotiline hydrochloride
cas: 10347-81-6
chebiid: CHEBI:6691
formula: C20H23N.ClH
inchikey: NZDMFGKECODQRY-UHFFFAOYSA-N
norman_susdat_id: NS00086497
smiles: Cl.CNCCCC12CCC(c3ccccc13)c4ccccc24
inchi:
InChI=1/C20H23N.ClH/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20;/h2-5,7-10,15,21H,6,11-14H2,1H3;1H


name: 9-Dehydroandrostenedione
cas: 1035-69-4
chebiid: CHEBI:79710
chemspiderid: 209316
dtxsid: DTXSID60145880
formula: C19H24O2
inchikey: HJTUINCBGMVXOB-LNMJFAINSA-N
norman_susdat_id: NS00002066
pubchem_cid: 239595
smiles: C[C@]12CC=C3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O
inchi:
InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h8,11,14-15H,3-7,9-10H2,1-2H3/t14-,15-,18-,19-/m0/s1


name: beta-estradiol-3-methyl-ether
cas: 1035-77-4
chemspiderid: 13346
formula: C19H26O2
inchikey: ULAADVBNYHGIBP-UHFFFAOYSA-N
norman_susdat_id: NS00040607
pubchem_cid: 246206
smiles: COc1ccc2C3CCC4(C)C(O)CCC4C3CCc2c1
inchi:
InChI=1S/C19H26O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-18,20H,3,5,7-10H2,1-2H3


name: 6,13-Dihydrodibenzo(b,i)phenazine
cas: 10350-06-8
chemspiderid: 74516
dtxsid: DTXSID20145881
formula: C20H14N2
inchikey: WEZBHKGNUIINBQ-UHFFFAOYSA-N
norman_susdat_id: NS00023241
pubchem_cid: 82572
smiles: [nH]1c2cc3ccccc3cc2[nH]c2c1cc1ccccc1c2
inchi:
InChI=1S/C20H14N2/c1-2-6-14-10-18-17(9-13(14)5-1)21-19-11-15-7-3-4-8-16(15)12-20(19)22-18/h1-12,21-22H


name: AZD-4547
cas: 1035269-65-8
chebiid: CHEBI:63453
dtxsid: DTXSID80145887
formula: C26H33N5O3
inchikey: VRQMAABPASPXMW-HDICACEKSA-N
norman_susdat_id: NS00073078
pubchem_cid: 51039095
smiles: COc1cc(CCc2cc(NC(=O)c3ccc(N4C[C@H](C)N[C@H](C)C4)cc3)n[nH]2)cc(OC)c1
inchi:
InChI=1S/C26H33N5O3/c1-17-15-31(16-18(2)27-17)22-9-6-20(7-10-22)26(32)28-25-13-21(29-30-25)8-5-19-11-23(33-3)14-24(12-19)34-4/h6-7,9-14,17-18,27H,5,8,15-16H2,1-4H3,(H2,28,29,30,32)/t17-,18+


cas: 10353-05-6
formula: C19H18N3O4S2.CNS
inchikey: LPLXQTKHCISMBB-UHFFFAOYSA-N
norman_susdat_id: NS00087506
smiles: OC(=O)C1=C(C[n+]2ccccc2)CSC3C(NC(=O)Cc4cccs4)C(=O)N13.[S-]C#N
name:
(6R-trans)-1-[[2-carboxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridinium thiocyanate

inchi:
InChI=1/C19H17N3O4S2.CHNS/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21;2-1-3/h1-8,15,18H,9-11H2,(H-,20,23,25,26);3H


name: Huperzine B
cas: 103548-82-9
chebiid: CHEBI:5770
dtxsid: DTXSID30908464
formula: C16H20N2O
inchikey: YYWGABLTRMRUIT-HWWQOWPSSA-N
norman_susdat_id: NS00069504
pubchem_cid: 5462442
smiles: CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@]3(C1)NCCC[C@H]23
inchi:
InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12+,16+/m0/s1


name: Disperse Red 1 methacrylate
cas: 103553-48-6
chemspiderid: 4222205
dtxsid: DTXSID10407743
formula: C20H22N4O4
inchikey: MHYWMAUCJNDHPY-QURGRASLSA-N
norman_susdat_id: NS00023245
pubchem_cid: NA
smiles: CCN(CCOC(=O)C(C)=C)C1=CC=C(C=C1)N=NC1=CC=C(C=C1)[N+]([O-])=O
inchi:
InChI=1S/C20H22N4O4/c1-4-23(13-14-28-20(25)15(2)3)18-9-5-16(6-10-18)21-22-17-7-11-19(12-8-17)24(26)27/h5-12H,2,4,13-14H2,1,3H3/b22-21+


cas: 1035555-63-5
dtxsid: DTXSID20648089
formula: C17H15F2IN4O4
inchikey: RCLQNICOARASSR-SECBINFHSA-N
norman_susdat_id: NS00072542
pubchem_cid: 24963252
smiles: Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21
name:
3-[(2R)-2,3-Dihydroxypropyl]-6-fluoro-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione

inchi:
InChI=1S/C17H15F2IN4O4/c1-23-15-12(16(27)24(7-21-15)5-9(26)6-25)14(13(19)17(23)28)22-11-3-2-8(20)4-10(11)18/h2-4,7,9,22,25-26H,5-6H2,1H3/t9-/m1/s1


name: 5-Fluoro-2'-deoxycytidine
cas: 10356-76-0
dtxsid: DTXSID2030437
formula: C9H12FN3O4
inchikey: IDYKCXHJJGMAEV-RRKCRQDMSA-N
norman_susdat_id: NS00071555
pubchem_cid: 515328
smiles: Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F
inchi:
InChI=1S/C9H12FN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1


name: Lansoprazole sulfide
cas: 103577-40-8
chemspiderid: 933139
dtxsid: DTXSID60145906
formula: C16H14F3N3O1S1
inchikey: CCHLMSUZHFPSFC-UHFFFAOYSA-N
norman_susdat_id: NS00004450
pubchem_cid: 1094080
smiles: Cc1c(OCC(F)(F)F)ccnc1CSc1nc2ccccc2[nH]1
inchi:
InChI=1S/C16H14F3N3OS/c1-10-13(20-7-6-14(10)23-9-16(17,18)19)8-24-15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)


name: Lansoprazole
cas: 103577-45-3
chebiid: CHEBI:6375
chemspiderid: 3746
dtxsid: DTXSID4023200
formula: C16H14F3N3O2S1
inchikey: MJIHNNLFOKEZEW-UHFFFAOYSA-N
norman_susdat_id: NS00000543
pubchem_cid: 3883
smiles: Cc1c(ccnc1CS(=O)c2[nH]c3ccccc3n2)OCC(F)(F)F
inchi:
InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)


name: Sodium 4-nitro-2-stilbenesulphonate
cas: 10359-69-0
dtxsid: DTXSID6065050
formula: C14H12NO5S
inchikey: MBOXOIPGVJIOIL-UHDJGPCESA-M
norman_susdat_id: NS00053463
pubchem_cid: NA
smiles: [Na+].O=[N+]([O-])C1=CC=C(C=CC=2C=CC=CC2)C(=C1)S(=O)(=O)[O-]
inchi:
InChI=1/C14H11NO5S.Na/c16-15(17)13-9-8-12(14(10-13)21(18,19)20)7-6-11-4-2-1-3-5-11;/h1-10H,(H,18,19,20);/q;+1/p-1


name: 4,4'-bis[(4-ethoxyphenyl)azo]stilbene-2,2'-disulphonic acid
cas: 10359-84-9
formula: C30H28N4O8S2
inchikey: AVERNFJXXRIVQN-XSDYUOFFSA-N
norman_susdat_id: NS00086949
smiles: CCOc1ccc(cc1)N=Nc4ccc(/C=C/c3ccc(N=Nc2ccc(OCC)cc2)cc3S(O)(=O)=O)c(c4)S(O)(=O)=O
inchi:
InChI=1/C30H28N4O8S2/c1-3-41-27-15-11-23(12-16-27)31-33-25-9-7-21(29(19-25)43(35,36)37)5-6-22-8-10-26(20-30(22)44(38,39)40)34-32-24-13-17-28(18-14-24)42-4-2/h5-20H,3-4H2,1-2H3,(H,35,36,37)(H,38,39,40)


name: Trisodium 4-hydroxy-5-[[5-sulphonato-4-[(p-tolyl)amino]naphthyl]azo]naphthalene-2,7-disulphonate
cas: 10359-95-2
formula: C27H21N3O10S3
inchikey: ZOKXMSGXPKIEIL-UHFFFAOYSA-K
norman_susdat_id: NS00053464
pubchem_cid: 5139787
inchi:
InChI=1/C27H21N3O10S3.3Na/c1-15-5-7-17(8-6-15)28-22-10-9-21(20-3-2-4-25(27(20)22)43(38,39)40)29-30-23-13-18(41(32,33)34)11-16-12-19(42(35,36)37)14-24(31)26(16)23;;;/h2-14,28,31H,1H3,(H,32,33,34)(H,35,36,37)(H,38,39,40);;;/q;3*+1/p-3

smiles:
[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=C(O)C2=C(N=NC=3C=CC(NC4=CC=C(C=C4)C)=C5C3C=CC=C5S(=O)(=O)[O-])C=C(C=C2C1)S(=O)(=O)[O-]


name: Bisoctrizole
cas: 103597-45-1
chebiid: CHEBI:135865
chemspiderid: 2808671
dtxsid: DTXSID2046703
formula: C41H50N6O2
inchikey: FQUNFJULCYSSOP-UHFFFAOYSA-N
norman_susdat_id: NS00004911
pubchem_cid: 3571576
smiles: CC(C)(C)CC(C)(C)c1cc(Cc2cc(cc(c2O)-n2nc3ccccc3n2)C(C)(C)CC(C)(C)C)c(O)c(c1)-n1nc2ccccc2n1
inchi:
InChI=1S/C41H50N6O2/c1-38(2,3)24-40(7,8)28-20-26(36(48)34(22-28)46-42-30-15-11-12-16-31(30)43-46)19-27-21-29(41(9,10)25-39(4,5)6)23-35(37(27)49)47-44-32-17-13-14-18-33(32)45-47/h11-18,20-23,48-49H,19,24-25H2,1-10H3


cas: 103598-77-2
norman_susdat_id: NS00113578
name:
Carbonic dichloride, polymer with 4,4-(1-methylethylidene)bis[phenol], 4-(1,1-dimethylethyl)phenyl ester


name: Sodium 2'-(4-aminophenyl)-6-methyl[2,6'-bibenzothiazole]-7-sulphonate
cas: 10360-31-3
chebiid: CHEBI:90399
formula: C21H15N3O3S3.Na
inchikey: RSRNHSYYBLEMOI-UHFFFAOYSA-M
norman_susdat_id: NS00086866
smiles: [Na+].Cc1ccc2nc(sc2c1S(=O)(=O)[O-])c3ccc4nc(sc4c3)c5ccc(N)cc5
inchi:
InChI=1/C21H15N3O3S3.Na/c1-11-2-8-16-18(19(11)30(25,26)27)29-21(24-16)13-5-9-15-17(10-13)28-20(23-15)12-3-6-14(22)7-4-12;/h2-10H,22H2,1H3,(H,25,26,27);/q;+1/p-1


name: misoprostol
cas: 103601-27-0
chebiid: CHEBI:63695
dtxsid: DTXSID80860740
formula: C22H38O5
inchikey: OJLOPKGSLYJEMD-YCVNZHGXSA-N
norman_susdat_id: NS00099025
pubchem_cid: 9886273
smiles: CCCC[C@](C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
inchi:
InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22+/m1/s1


cas: 1036029-24-9
dtxsid: DTXSID90896055
formula: C20H24F17N2O2P
inchikey: YJOBDVVNYPAREN-UHFFFAOYSA-N
norman_susdat_id: NS00112135
smiles: CC(C)N(C(C)C)P(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC#N
name:
2-Cyanoethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl N,N-dipropan-2-ylphosphoramidoite

inchi:
InChI=1/C20H24F17N2O2P/c1-11(2)39(12(3)4)42(41-10-6-8-38)40-9-5-7-13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h11-12H,5-7,9-10H2,1-4H3


name: 1-(2-(4-Morpholinyl)ethyl)-3-(1-naphthoyl) indole
cas: 103610-04-4
chemspiderid: 8221134
dtxsid: DTXSID60145946
formula: C25H24N2O2
inchikey: SZWYXJHTNGJPKU-UHFFFAOYSA-N
norman_susdat_id: NS00001109
pubchem_cid: 10045570
smiles: O=C(c1cn(CCN2CCOCC2)c2ccccc12)c1cccc2ccccc12
inchi:
InChI=1S/C25H24N2O2/c28-25(22-10-5-7-19-6-1-2-8-20(19)22)23-18-27(24-11-4-3-9-21(23)24)13-12-26-14-16-29-17-15-26/h1-11,18H,12-17H2


name: 2,2,6,8-Tetramethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol
cas: 103614-86-4
chemspiderid: 14826844
dtxsid: DTXSID1051519
formula: C14H24O1
inchikey: OEBIUKPSCOVDQZ-UHFFFAOYNA-N
norman_susdat_id: NS00020460
pubchem_cid: NA
smiles: CC1C=C(C)CC2CCC(C)(C)C(O)C12
inchi:
InChI=1S/C14H24O/c1-9-7-10(2)12-11(8-9)5-6-14(3,4)13(12)15/h7,10-13,15H,5-6,8H2,1-4H3/t10-,11+,12-,13+/m0/s1


name: Sumatriptan
cas: 103628-46-2
chebiid: CHEBI:10650
chemspiderid: 5165
dtxsid: DTXSID4023628
formula: C14H21N3O2S1
inchikey: KQKPFRSPSRPDEB-UHFFFAOYSA-N
norman_susdat_id: NS00009397
pubchem_cid: 5358
smiles: CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
inchi:
InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3


name: Ondansetron | Zofran
cas: 103639-04-9
dtxsid: DTXSID20244166
formula: C18H19N3O
inchikey: FELGMEQIXOGIFQ-CYBMUJFWSA-N
norman_susdat_id: NS00068105
pubchem_cid: 667538
smiles: Cc1nccn1C[C@H]1CCc2c(c3ccccc3n2C)C1=O
inchi:
InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3/t13-/m1/s1


name: 1,5-bis(2,5-dimethoxyphenyl)pentane-1,5-dione
cas: 10365-22-7
chemspiderid: 2011437
dtxsid: DTXSID10369599
formula: C21H24O6
inchikey: BXZTVDWJXIYBAO-UHFFFAOYSA-N
norman_susdat_id: NS00016249
pubchem_cid: 2729481
smiles: COC1=CC(=C(C=C1)OC)C(=O)CCCC(=O)C2=C(C=CC(=C2)OC)OC
inchi:
InChI=1S/C21H24O6/c1-24-14-8-10-20(26-3)16(12-14)18(22)6-5-7-19(23)17-13-15(25-2)9-11-21(17)27-4/h8-13H,5-7H2,1-4H3


name: N,N'-Bis(phenylmethyl)benzene-1,4-diamine
cas: 10368-25-9
chemspiderid: 74532
dtxsid: DTXSID30146001
formula: C20H20N2
inchikey: TWWSZCBSGNBEKE-UHFFFAOYSA-N
norman_susdat_id: NS00023254
pubchem_cid: 82590
smiles: C(Nc1ccc(NCc2ccccc2)cc1)c1ccccc1
inchi:
InChI=1S/C20H20N2/c1-3-7-17(8-4-1)15-21-19-11-13-20(14-12-19)22-16-18-9-5-2-6-10-18/h1-14,21-22H,15-16H2


name: Sodium N-(2,6-dimethoxy-4-pyrimidinyl)sulphanilamidate
cas: 1037-50-9
formula: C12H14N4O4S.Na
inchikey: KMFINCIBLZDXDT-UHFFFAOYSA-N
norman_susdat_id: NS00080211
smiles: COc1cc(N[Na]S(=O)(=O)c2ccc(N)cc2)nc(OC)n1
inchi:
InChI=1/C6H8N3O2.C6H6NO2S.Na/c1-10-5-3-4(7)8-6(9-5)11-2;7-5-1-3-6(4-2-5)10(8)9;/h3H,1-2H3,(H-,7,8,9);1-4H,7H2;/q-1;;/rC12H14N4NaO4S/c1-20-11-7-10(14-12(15-11)21-2)16-17-22(18,19)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)/q-1


name: 9-Methoxyellipticine
cas: 10371-86-5
chemspiderid: 65423
dtxsid: DTXSID50146028
formula: C18H16N2O1
inchikey: BKRMCDAOAQWNTG-UHFFFAOYSA-N
norman_susdat_id: NS00023257
pubchem_cid: 72512
smiles: CC(O)C(=O)O.COc1cc2c([nH]c3c2c(C)c2cnccc2c3C)cc1
inchi:
InChI=1S/C18H16N2O/c1-10-15-9-19-7-6-13(15)11(2)18-17(10)14-8-12(21-3)4-5-16(14)20-18/h4-9,20H,1-3H3


name: Betiatide
cas: 103725-47-9
chebiid: CHEBI:136015
dtxsid: DTXSID3048788
formula: C15H17N3O6S
inchikey: VDPYMEBVIDZKMD-UHFFFAOYSA-N
norman_susdat_id: NS00070179
pubchem_cid: 185457
smiles: O=C(O)CNC(=O)CNC(=O)CNC(=O)CSC(=O)c1ccccc1
inchi:
InChI=1S/C15H17N3O6S/c19-11(16-6-12(20)18-8-14(22)23)7-17-13(21)9-25-15(24)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,19)(H,17,21)(H,18,20)(H,22,23)


name: 1-[4-(1-aminoethyl)phenyl]-2-(tert-butylamino)ethan-1-ol
cas: 1037254-47-9
dtxsid: DTXSID80697593
formula: C14H24N2O
inchikey: KUHBBYPXWKYKKR-GXFFZTMASA-N
norman_susdat_id: NS00073393
pubchem_cid: 67313626
smiles: C[C@H](N)c1ccc([C@H](O)CNC(C)(C)C)cc1
inchi:
InChI=1S/C14H24N2O/c1-10(15)11-5-7-12(8-6-11)13(17)9-16-14(2,3)4/h5-8,10,13,16-17H,9,15H2,1-4H3/t10-,13+/m0/s1


name: Pf-2545920
cas: 1037309-45-7
formula: C25H20N4O
inchikey: AZEXWHKOMMASPA-UHFFFAOYSA-N
norman_susdat_id: NS00072162
pubchem_cid: 11581936
smiles: Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
inchi:
InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3


name: Fasudil
cas: 103745-39-7
dtxsid: DTXSID4048569
formula: C14H17N3O2S
inchikey: NGOGFTYYXHNFQH-UHFFFAOYSA-N
norman_susdat_id: NS00068123
pubchem_cid: 3547
smiles: O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
inchi:
InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2


name: Perchlorate of 5-[[4-(dimethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium
cas: 103749-25-3
formula: -
inchikey: FGCNCTUUYBORNQ-UHFFFAOYSA-M
norman_susdat_id: NS00093366
smiles: Cn2cn[n+](C)c2/N=N/c1ccc(cc1)N(C)C.[O-]Cl(=O)(=O)=O
inchi:
InChI=1/C12H17N6.ClHO4/c1-16(2)11-7-5-10(6-8-11)14-15-12-17(3)9-13-18(12)4;2-1(3,4)5/h5-9H,1-4H3;(H,2,3,4,5)/q+1;/p-1


name: 5-[[4-(dimethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium tetrafluoroborate (1-)
cas: 103749-26-4
formula: C12H18N6
inchikey: BEVQJAFJTOQIDU-UHFFFAOYSA-O
norman_susdat_id: NS00066643
pubchem_cid: 91980805
smiles: F[B-](F)(F)F.N(=NC1N(C=N[NH+]1C)C)C2=CC=C(C=C2)N(C)C
inchi:
InChI=1/C12H18N6.BF4/c1-16(2)11-7-5-10(6-8-11)14-15-12-17(3)9-13-18(12)4;2-1(3,4)5/h5-9,12H,1-4H3;/q;-1/p+1


cas: 1037624-75-1
dtxsid: DTXSID70673109
formula: C30H34N8
inchikey: KXMZDGSRSGHMMK-VWLOTQADSA-N
norman_susdat_id: NS00072622
pubchem_cid: 46215462
smiles: Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
name:
1-(6,7-Dihydro-5H-benzo[6,7]cyclohepta[1,2-c]pyridazin-3-yl)-N~3~-[(7S)-7-(pyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-1H-1,2,4-triazole-3,5-diamine

inchi:
InChI=1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)/t25-/m0/s1


name: Moexipril
cas: 103775-10-6
chebiid: CHEBI:6960
chemspiderid: 82418
dtxsid: DTXSID9023330
formula: C27H34N2O7
inchikey: UWWDHYUMIORJTA-HSQYWUDLSA-N
norman_susdat_id: NS00006495
pubchem_cid: 91270
smiles: CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(O)=O
inchi:
InChI=1S/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)/t17-,21-,22-/m0/s1


name: MBX-2982
cas: 1037792-44-1
dtxsid: DTXSID20146055
formula: C22H24N8OS
inchikey: NFTMKHWBOINJGM-UHFFFAOYSA-N
norman_susdat_id: NS00072975
smiles: CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1
inchi:
InChI=1S/C22H24N8OS/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3


name: Ammonium ricinoleate
cas: 10378-04-8
formula: C18H34O3.H3N
inchikey: IROPSCDCCZHLDE-DPMBMXLASA-N
norman_susdat_id: NS00087004
smiles: [NH4+].CCCCCC[C@@H](O)C\C=C/CCCCCCCC(=O)[O-]
inchi:
InChI=1/C18H34O3.H3N/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);1H3


name: Ethylmethyldi(octadecyl)ammonium ethyl sulphate
cas: 10378-14-0
dtxsid: DTXSID6065058
formula: C39H82N
inchikey: ZTFPMLHJBJMKPX-UHFFFAOYSA-M
norman_susdat_id: NS00053940
pubchem_cid: 82596
smiles: O=S(=O)([O-])OCC.CCCCCCCCCCCCCCCCCC[N+](C)(CC)CCCCCCCCCCCCCCCCCC
inchi:
InChI=1/C39H82N.C2H6O4S/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40(4,7-3)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2;1-2-6-7(3,4)5/h5-39H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1


name: Allosamidin
cas: 103782-08-7
dtxsid: DTXSID90883122
formula: C25H42N4O14
inchikey: MDWNFWDBQGOKNZ-XYUDZHFQSA-N
norman_susdat_id: NS00072735
pubchem_cid: 119339
inchi:
InChI=1S/C25H42N4O14/c1-8(33)26-14-17(36)16(35)11(6-31)39-23(14)42-22-12(7-32)40-24(15(19(22)38)27-9(2)34)41-21-10(5-30)20-13(18(21)37)28-25(43-20)29(3)4/h10-24,30-32,35-38H,5-7H2,1-4H3,(H,26,33)(H,27,34)/t10-,11+,12+,13+,14+,15+,16+,17-,18+,19-,20-,21+,22+,23-,24-/m0/s1

smiles:
CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](CO)[C@@H]4OC(N(C)C)=N[C@@H]4[C@H]3O)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@H]1O


name: Tetrazepam
cas: 10379-14-3
chebiid: CHEBI:135198
chemspiderid: 23551
dtxsid: DTXSID00146058
formula: C16H17Cl1N2O1
inchikey: IQWYAQCHYZHJOS-UHFFFAOYSA-N
norman_susdat_id: NS00000617
pubchem_cid: 25215
smiles: CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CCCCC3
inchi:
InChI=1S/C16H17ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3


name: (3ß,20a)-3-hydroxy-11-oxoolean-12-en-29-oic acid
cas: 10379-72-3
formula: C30H46O4
inchikey: MPDGHEJMBKOTSU-IDZWEYSVSA-N
norman_susdat_id: NS00086114
inchi:
InChI=1/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)

smiles:
CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)O


name: (±)-13-ethyl-3-methoxygona-2,5(10)-dien-17ß-ol
cas: 1038-28-4
formula: C20H30O2
inchikey: DKGAZBPXLWEBPI-UHFFFAOYSA-N
norman_susdat_id: NS00042662
pubchem_cid: 12598348
smiles: OC1CCC2C3CCC4=C(CC=C(OC)C4)C3CCC12CC
inchi:
InChI=1/C20H30O2/c1-3-20-11-10-16-15-7-5-14(22-2)12-13(15)4-6-17(16)18(20)8-9-19(20)21/h5,16-19,21H,3-4,6-12H2,1-2H3


cas: 103876-98-8
chemspiderid: 26606690
dtxsid: DTXSID50708701
formula: C16H17N3O2S1
inchikey: LVUFHVGKGMRSQW-UHFFFAOYSA-N
norman_susdat_id: NS00014620
pubchem_cid: 54055259
smiles: COc1ccc2c(c1)nc([nH]2)SCc1ncc(c(c1C)O)C
name:
2-{[(6-Methoxy-1H-benzimidazol-2-yl)sulfanyl]methyl}-3,5-dimethylpyridin-4(1H)-one (4-hydroxy  omeprazole  sulphide)

inchi:
InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19)


name: N,N'-bis[tert-butoxycarbonyl]-L-cysteine
cas: 10389-65-8
dtxsid: DTXSID80908656
formula: C16H28N2O8S2
inchikey: MHDQAZHYHAOTKR-UHFFFAOYSA-N
norman_susdat_id: NS00052925
pubchem_cid: 294899
smiles: O=C(OC(C)(C)C)NC(C(=O)O)CSSCC(NC(=O)OC(C)(C)C)C(=O)O
inchi:
InChI=1/C16H28N2O8S2/c1-15(2,3)25-13(23)17-9(11(19)20)7-27-28-8-10(12(21)22)18-14(24)26-16(4,5)6/h9-10H,7-8H2,1-6H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)


name: Lacidipine
cas: 103890-78-4
chebiid: CHEBI:135737
chemspiderid: 4470736
dtxsid: DTXSID1046429
formula: C26H33N1O6
inchikey: GKQPCPXONLDCMU-CCEZHUSRSA-N
norman_susdat_id: NS00004885
pubchem_cid: 5311217
smiles: CCOC(=O)C1=C(C)NC(C)=C(C1c1ccccc1C=CC(=O)OC(C)(C)C)C(=O)OCC
inchi:
InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3/b15-14+


name: Niraparib
cas: 1038915-60-4
chebiid: CHEBI:176844
dtxsid: DTXSID50146129
formula: C19H20N4O
inchikey: PCHKPVIQAHNQLW-CQSZACIVSA-N
norman_susdat_id: NS00072574
pubchem_cid: 24958200
smiles: NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12
inchi:
InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1


name: 17ß-hydroxy-17-methylandrosta-4,9(11)-dien-3-one
cas: 1039-17-4
chebiid: CHEBI:34182
dtxsid: DTXSID60908659
formula: C20H28O2
inchikey: BFMZZSBHQOCQFQ-HTDHLNIYSA-N
norman_susdat_id: NS00042198
pubchem_cid: 220507
smiles: O=C1C=C2CCC3C(=CCC4(C)C3CCC4(O)C)C2(C)CC1
inchi:
InChI=1/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h7,12,15,17,22H,4-6,8-11H2,1-3H3


name: (4a)-2ß,15a-dihydroxy-19-norkaur-16-en-18-oic acid
cas: 10391-47-6
dtxsid: DTXSID90908667
formula: C19H28O4
inchikey: YRHWUYVCCPXYMB-UUUOSGNESA-N
norman_susdat_id: NS00052824
pubchem_cid: NA
smiles: O=C(O)C1CC(O)CC2(C)C1CCC34CC(C(=C)C3O)CCC24
inchi:
InChI=1/C19H28O4/c1-10-11-3-4-15-18(2)9-12(20)7-13(17(22)23)14(18)5-6-19(15,8-11)16(10)21/h11-16,20-21H,1,3-9H2,2H3,(H,22,23)


name: β-Estradiol 3-(β-D-glucuronide) 17-sulfate
cas: 10392-35-5
chebiid: CHEBI:79720
chemspiderid: 13194
formula: C24H32O11S1
inchikey: XZXBPAODZJETKT-QXYWQCSFSA-N
norman_susdat_id: NS00015205
pubchem_cid: 11954120
smiles: CC12CCC3C(C1CCC2OS(=O)(=O)O)CCC4=C3C=CC(=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O
inchi:
InChI=1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(33-23-20(27)18(25)19(26)21(34-23)22(28)29)10-11(13)2-4-15(14)16(24)6-7-17(24)35-36(30,31)32/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1


name: 1,6-HEXANEDIYLBIS[2-AMINOBENZAMIDE]
cas: 103956-07-6
dtxsid: DTXSID70146161
formula: C20H26N4O2
inchikey: YJEULLIOUKINGM-UHFFFAOYSA-N
norman_susdat_id: NS00113668
smiles: NC1=CC=CC=C1C(=O)NCCCCCCNC(=O)C1=CC=CC=C1N
inchi:
InChI=1S/C20H26N4O2/c21-17-11-5-3-9-15(17)19(25)23-13-7-1-2-8-14-24-20(26)16-10-4-6-12-18(16)22/h3-6,9-12H,1-2,7-8,13-14,21-22H2,(H,23,25)(H,24,26)


name: alpha-Methylthiofentanyl
cas: 103963-66-2
formula: C21H28N2OS
inchikey: YPOXDUYRRSUFFG-UHFFFAOYSA-N
norman_susdat_id: NS00101180
smiles: CCC(=O)N(C1CCN(CC1)C(C)CC2=CC=CS2)C3=CC=CC=C3
inchi:
InChI=1S/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)19-11-13-22(14-12-19)17(2)16-20-10-7-15-25-20/h4-10,15,17,19H,3,11-14,16H2,1-2H3


name: Iocarmic acid
cas: 10397-75-8
chebiid: CHEBI:31702
chemspiderid: 23564
dtxsid: DTXSID7023148
formula: C24H20I6N4O8
inchikey: SMQYOVYWPWASGU-UHFFFAOYSA-N
norman_susdat_id: NS00002350
pubchem_cid: 25229
smiles: CNC(=O)c1c(I)c(NC(=O)CCCCC(=O)Nc2c(I)c(C(O)=O)c(I)c(C(=O)NC)c2I)c(I)c(C(O)=O)c1I
inchi:
InChI=1S/C24H20I6N4O8/c1-31-21(37)9-13(25)11(23(39)40)17(29)19(15(9)27)33-7(35)5-3-4-6-8(36)34-20-16(28)10(22(38)32-2)14(26)12(18(20)30)24(41)42/h3-6H2,1-2H3,(H,31,37)(H,32,38)(H,33,35)(H,34,36)(H,39,40)(H,41,42)


name: Esculentic acid
cas: 103974-74-9
chebiid: CHEBI:67950
chemspiderid: 9898760
formula: C30H48O5
inchikey: JXSVIVRDWWRQRT-SVOQGVCWSA-N
norman_susdat_id: NS00093732
pubchem_cid: 8074418
smiles:
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O


name: diethyl[(p-ethoxyanilino)methylene]malonate
cas: 103976-28-9
chemspiderid: 1695116
formula: C16H21N1O5
inchikey: WQQOKAKJKDTIBY-UHFFFAOYSA-N
norman_susdat_id: NS00003055
pubchem_cid: 2267551
smiles: CCOC(=O)C(=CNc1ccc(OCC)cc1)C(=O)OCC
inchi:
InChI=1S/C16H21NO5/c1-4-20-13-9-7-12(8-10-13)17-11-14(15(18)21-5-2)16(19)22-6-3/h7-11,17H,4-6H2,1-3H3


name: Methyl a-cyclohexylmandelate
cas: 10399-13-0
formula: C15H20O3
inchikey: SPTZOODMHSABLY-UHFFFAOYSA-N
norman_susdat_id: NS00053034
pubchem_cid: 112035
smiles: O=C(OC)C(O)(C=1C=CC=CC1)C2CCCCC2
inchi:
InChI=1/C15H20O3/c1-18-14(16)15(17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2,4-5,8-9,13,17H,3,6-7,10-11H2,1H3


name: Amithiozone
cas: 104-06-3
chemspiderid: 7843221
dtxsid: DTXSID2022593
formula: C10H12N4O1S1
inchikey: SRVJKTDHMYAMHA-WUXMJOGZSA-N
norman_susdat_id: NS00009721
pubchem_cid: 9568512
smiles: CC(=O)Nc1ccc(C=NNC(N)=S)cc1
inchi:
InChI=1S/C10H12N4OS/c1-7(15)13-9-4-2-8(3-5-9)6-12-14-10(11)16/h2-6H,1H3,(H,13,15)(H3,11,14,16)/b12-6+


name: Cyclohexyl stearate
cas: 104-07-4
chemspiderid: 60265
dtxsid: DTXSID30146203
formula: C24H46O2
inchikey: NRVKWKPZZQHRSP-UHFFFAOYSA-N
norman_susdat_id: NS00023278
pubchem_cid: 66903
smiles: CCCCCCCCCCCCCCCCCC(=O)OC1CCCCC1
inchi:
InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(25)26-23-20-17-16-18-21-23/h23H,2-22H2,1H3


name: C.I. Food Yellow 6
cas: 104-23-4
chemspiderid: 16303
dtxsid: DTXSID4041731
formula: C12H11N3O3S1
inchikey: PPVRMPPLECDING-CCEZHUSRSA-N
norman_susdat_id: NS00006633
pubchem_cid: NA
smiles: Nc1ccc(cc1)N=Nc1ccc(cc1)S(O)(=O)=O
inchi:
InChI=1S/C12H11N3O3S/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)19(16,17)18/h1-8H,13H2,(H,16,17,18)/b15-14+


name: Benzonatate
cas: 104-31-4
chebiid: CHEBI:3032
chemspiderid: 7413
dtxsid: DTXSID9022655
formula: C30H53N1O11
inchikey: MAFMQEKGGFWBAB-UHFFFAOYSA-N
norman_susdat_id: NS00014318
pubchem_cid: 7699
smiles: CCCCNc1ccc(cc1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC
inchi:
InChI=1S/C30H53NO11/c1-3-4-9-31-29-7-5-28(6-8-29)30(32)42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33-2/h5-8,31H,3-4,9-27H2,1-2H3


name: Propamidine
cas: 104-32-5
chebiid: CHEBI:87462
dtxsid: DTXSID6048674
formula: C17H20N4O2
inchikey: WTFXJFJYEJZMFO-UHFFFAOYSA-N
norman_susdat_id: NS00041349
pubchem_cid: 64949
smiles: N=C(N)C1=CC=C(OCCCOC2=CC=C(C=C2)C(=N)N)C=C1
inchi:
InChI=1/C17H20N4O2/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2,(H3,18,19)(H3,20,21)


name: Phenylmercury stearate
cas: 104-59-6
formula: C24H40HgO2
inchikey: CZXFRQGYSLUIRC-UHFFFAOYSA-M
norman_susdat_id: NS00079116
smiles: CCCCCCCCCCCCCCCCCC(=O)[O-].[Hg+]c1ccccc1
inchi:
InChI=1/C18H36O2.C6H5.Hg/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-4-6-5-3-1;/h2-17H2,1H3,(H,19,20);1-5H;/q;;+1/p-1/rC18H36O2.C6H5Hg/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-6-4-2-1-3-5-6/h2-17H2,1H3,(H,19,20);1-5H/q;+1/p-1


name: 1,2-Ethanediamine, N,N'-bis(phenylmethylene)-
cas: 104-71-2
chemspiderid: 21159451
dtxsid: DTXSID2059302
formula: C16H16N2
inchikey: QBAKBJNOARBSGP-UHFFFAOYSA-N
norman_susdat_id: NS00023313
pubchem_cid: 66033
smiles: C(CN=Cc1ccccc1)N=Cc1ccccc1
inchi:
InChI=1S/C16H16N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2/b17-13-,18-14+


name: 1-dodecylpyridinium bromide
cas: 104-73-4
formula: C17H30N.Br
inchikey: PNXWPUCNFMVBBK-UHFFFAOYSA-M
norman_susdat_id: NS00078963
smiles: [Br-].CCCCCCCCCCCC[n+]1ccccc1
inchi:
InChI=1/C17H30N.BrH/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;/h11,13-14,16-17H,2-10,12,15H2,1H3;1H/q+1;/p-1


name: lauryl pyridinium chloride
cas: 104-74-5
chemspiderid: 7431
formula: C17H30N1
inchikey: FFYRIXSGFSWFAQ-UHFFFAOYSA-N
norman_susdat_id: NS00014216
pubchem_cid: 7718
smiles: [Cl-].CCCCCCCCCCCC[n+]1ccccc1
inchi:
InChI=1S/C17H30N.ClH/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;/h11,13-14,16-17H,2-10,12,15H2,1H3;1H/q+1;/p-1


name: CETYL RICINOLEATE
cas: 10401-55-5
chemspiderid: 4942259
formula: C34H66O3
inchikey: XAMHKORMKJIEFW-ROMGYVFFSA-N
norman_susdat_id: NS00013447
pubchem_cid: 102210034
smiles: CCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=C/C[C@H](O)CCCCCC
inchi:
InChI=1S/C34H66O3/c1-3-5-7-9-10-11-12-13-14-15-18-21-24-28-32-37-34(36)31-27-23-20-17-16-19-22-26-30-33(35)29-25-8-6-4-2/h22,26,33,35H,3-21,23-25,27-32H2,1-2H3/b26-22-/t33-/m1/s1


name: Oleic acid, copper salt
cas: 10402-16-1
formula: C18H34O2.xCu
inchikey: XVBODFCHDIQCGK-KVVVOXFISA-N
norman_susdat_id: NS00086249
smiles: [Cu].OC(=O)CCCCCCC/C=C\CCCCCCCC
inchi:
InChI=1/C18H34O2.Cu/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h9-10H,2-8,11-17H2,1H3,(H,19,20);/q;+1


name: Eugenyl phenylacetate
cas: 10402-33-2
chemspiderid: 23571
dtxsid: DTXSID0047406
formula: C18H18O3
inchikey: JEEUACXJJPNYOL-UHFFFAOYSA-N
norman_susdat_id: NS00012478
pubchem_cid: 25238
smiles: COc1cc(CC=C)ccc1OC(=O)Cc2ccccc2
inchi:
InChI=1S/C18H18O3/c1-3-7-14-10-11-16(17(12-14)20-2)21-18(19)13-15-8-5-4-6-9-15/h3-6,8-12H,1,7,13H2,2H3


name: 3-[4-(ß-ethoxyphenethyl)-1-piperazinyl]-2-methylpropiophenone dihydrochloride
cas: 10402-53-6
chebiid: CHEBI:31551
formula: C24H32N2O2.2ClH
inchikey: BPMQVOKMMQFZGV-UHFFFAOYSA-N
norman_susdat_id: NS00085433
smiles: Cl.Cl.CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c3ccccc3
inchi:
InChI=1/C24H32N2O2.2ClH/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22;;/h4-13,20,23H,3,14-19H2,1-2H3;2*1H


name: Eprazinone
cas: 10402-90-1
chebiid: CHEBI:82716
chemspiderid: 3132
dtxsid: DTXSID1048336
formula: C24H32N2O2
inchikey: BSHWLCACYCVCJE-UHFFFAOYSA-N
norman_susdat_id: NS00010370
pubchem_cid: 3245
smiles: CCOC(CN1CCN(CC1)CC(C)C(=O)c2ccccc2)c3ccccc3
inchi:
InChI=1S/C24H32N2O2/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22/h4-13,20,23H,3,14-19H2,1-2H3


name: Carpropamid
cas: 104030-54-8
chebiid: CHEBI:3434
chemspiderid: 135588
dtxsid: DTXSID4057922
formula: C15H18Cl3N1O1
inchikey: RXDMAYSSBPYBFW-UHFFFAOYSA-N
norman_susdat_id: NS00005071
pubchem_cid: 153847
smiles: CCC1(C(C)C1(Cl)Cl)C(=O)NC(C)c1ccc(Cl)cc1
inchi:
InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)


name: Benzoic acid, 2-[[3-(1,3-benzodioxol-5- yl)-2-methyl-1-propenyl]amino]-, methyl ester
cas: 104037-85-6
chemspiderid: 23349064
formula: C19H19N1O4
inchikey: LUXWNKRPTQDZRB-UHFFFAOYSA-N
norman_susdat_id: NS00020461
pubchem_cid: 74934162
smiles: CC(=CNc1ccccc1C(=O)OC)Cc2ccc3c(c2)OCO3
inchi:
InChI=1S/C19H19NO4/c1-13(9-14-7-8-17-18(10-14)24-12-23-17)11-20-16-6-4-3-5-15(16)19(21)22-2/h3-8,10-11,20H,9,12H2,1-2H3/b13-11+


name: Flazasulfuron
cas: 104040-78-0
chebiid: CHEBI:81749
chemspiderid: 84440
dtxsid: DTXSID3034610
formula: C13H12F3N5O5S1
inchikey: HWATZEJQIXKWQS-UHFFFAOYSA-N
norman_susdat_id: NS00000142
pubchem_cid: 93539
smiles: COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)C(F)(F)F)OC
inchi:
InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22)


name: Trospium chloride
cas: 10405-02-4
chemspiderid: 5394
dtxsid: DTXSID7023724
formula: C25H30N1O3
inchikey: OYYDSUSKLWTMMQ-UHFFFAOYSA-N
norman_susdat_id: NS00010513
pubchem_cid: 5596
smiles: C1CC[N+]2(C1)C3CCC2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O
inchi:
InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1


cas: 104075-34-5
dtxsid: DTXSID10882819
norman_susdat_id: NS00109269
name:
Reaction products with N-methylamine acetate, potassium hydroxide, .alpha.-fluoro-.omega.-iodopoly(perfluoroethylene)(n=4-8) and 2-propen-1-ol  (Unidyne DS 102)


name: [5-(2-Hydroxy-4-iminopyrimidin-1(4H)-yl)oxolan-2-yl]methyl dihydrogen phosphate
cas: 104086-76-2
dtxsid: DTXSID30908787
formula: C9H14N3O6P
inchikey: RAJMXAZJKUGYGW-POYBYMJQSA-N
norman_susdat_id: NS00068692
pubchem_cid: 446696
smiles: Nc1ccn([C@H]2CC[C@@H](COP(=O)(O)O)O2)c(=O)n1
inchi:
InChI=1S/C9H14N3O6P/c10-7-3-4-12(9(13)11-7)8-2-1-6(18-8)5-17-19(14,15)16/h3-4,6,8H,1-2,5H2,(H2,10,11,13)(H2,14,15,16)/t6-,8+/m0/s1


name: Imazapic
cas: 104098-48-8
chebiid: CHEBI:147378
chemspiderid: 82867
dtxsid: DTXSID5034270
formula: C14H17N3O3
inchikey: PVSGXWMWNRGTKE-UHFFFAOYSA-N
norman_susdat_id: NS00001269
pubchem_cid: 91770
smiles: CC(C)C1(C)N=C(NC1=O)c1ncc(C)cc1C(O)=O
inchi:
InChI=1S/C14H17N3O3/c1-7(2)14(4)13(20)16-11(17-14)10-9(12(18)19)5-8(3)6-15-10/h5-7H,1-4H3,(H,18,19)(H,16,17,20)


name: Benzoxazole, 2,2'-(1,2-ethenediyl)bis[5-methyl-
cas: 1041-00-5
chemspiderid: 26438
dtxsid: DTXSID8061426
formula: C18H14N2O2
inchikey: VKRZNAWSCAUDRQ-UHFFFAOYSA-N
norman_susdat_id: NS00021464
pubchem_cid: 28419
smiles: Cc1cc2c(oc(/C=C/c3nc4c(o3)ccc(C)c4)n2)cc1
inchi:
InChI=1S/C18H14N2O2/c1-11-3-5-15-13(9-11)19-17(21-15)7-8-18-20-14-10-12(2)4-6-16(14)22-18/h3-10H,1-2H3/b8-7+


name: 3,5-Diiodo-L-Thyronin
cas: 1041-01-6
chebiid: CHEBI:89575
chemspiderid: 110252
formula: C15H13I2N1O4
inchikey: ZHSOTLOTTDYIIK-UHFFFAOYSA-N
norman_susdat_id: NS00004949
pubchem_cid: 44366756
smiles: NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(O)=O
inchi:
InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)


name: Nalorphine hydrobromide
cas: 1041-90-3
formula: C19H21NO3.BrH
inchikey: GLWUOONQQABCPM-ZQGPYOJVSA-N
norman_susdat_id: NS00080212
smiles: Br.O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC=C)c45
inchi:
InChI=1/C19H21NO3.BrH/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20;/h2-6,12-13,15,18,21-22H,1,7-10H2;1H


cas: 104121-92-8
chebiid: CHEBI:73927
formula: C30H50O5
inchikey: FZEXGDDBXLBRTD-AYIMTCTASA-N
norman_susdat_id: NS00069600
pubchem_cid: 6918141
smiles: C=C1/C(=CC=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O
name:
5-{2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-octahydro-1h-inden-4-ylidene]ethylidene}-2-(3-hydroxypropoxy)-4-methylidenecyclohexane-1,3-diol

inchi:
InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26-,27-,28-,30-/m1/s1


cas: 104133-75-7
formula: C31H44O4
norman_susdat_id: NS00101327
name:
Poly(oxy-1,2-ethanediyl), .alpha.,.alpha.'-[(1-methylethylidene)di-4,1-phenylene]bis[.omega.-[(2-ethyl-1-oxohexyl)oxy]-


name: SID: 4253680
cas: 10414-81-0
dtxsid: DTXSID70908822
formula: C10H14N6O3
inchikey: CQKMBZHLOYVGHW-QYYRPYCUSA-N
norman_susdat_id: NS00072637
pubchem_cid: 447594
smiles: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1N
inchi:
InChI=1S/C10H14N6O3/c11-5-7(18)4(1-17)19-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,5-,7-,10-/m1/s1


name: Peramivir
cas: 1041434-82-5
chebiid: CHEBI:85202
dtxsid: DTXSID10904727
formula: C15H28N4O4
inchikey: XRQDFNLINLXZLB-CKIKVBCHSA-N
norman_susdat_id: NS00069710
pubchem_cid: 154234
smiles: CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N
inchi:
InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12-,13+/m0/s1


name: Cefditoren
cas: 104145-95-1
chebiid: CHEBI:59343
chemspiderid: 8046534
formula: C19H18N6O5S3
inchikey: KMIPKYQIOVAHOP-YLGJWRNMSA-N
norman_susdat_id: NS00011576
pubchem_cid: 9870843
smiles: CC1=C(SC=N1)/C=CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=NOC)/C4=CSC(=N4)N)SC2)C(=O)O
inchi:
InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3-,24-12-/t13-,17-/m1/s1


cas: 104146-10-3
chemspiderid: 9213418
formula: C24H23Cl1N2O5S1
inchikey: KFCMZNUGNLCSJQ-UHFFFAOYSA-N
norman_susdat_id: NS00006630
pubchem_cid: 11038244
smiles: COc1ccc(COC(=O)C2=C(CCl)CSC3C(NC(=O)Cc4ccccc4)C(=O)N23)cc1
name:
4-methoxybenzyl 3-chloromethyl-5-oxo-6-phenylacetamido-(2H)5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

inchi:
InChI=1S/C24H23ClN2O5S/c1-31-18-9-7-16(8-10-18)13-32-24(30)21-17(12-25)14-33-23-20(22(29)27(21)23)26-19(28)11-15-5-3-2-4-6-15/h2-10,20,23H,11-14H2,1H3,(H,26,28)


name: Eicosapentaenoic acid
cas: 10417-94-4
chebiid: CHEBI:28364
chemspiderid: 393682
dtxsid: DTXSID9041023
formula: C20H30O2
inchikey: JAZBEHYOTPTENJ-JLNKQSITSA-N
norman_susdat_id: NS00010730
pubchem_cid: 446284
smiles: C(C=C/C/C=CCC=C/C/C=CCC)/C=CCCCC(O)=O
inchi:
InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-


name: Stanozolol
cas: 10418-03-8
chebiid: CHEBI:9249
chemspiderid: 23582
dtxsid: DTXSID3044128
formula: C21H32N2O1
inchikey: LKAJKIOFIWVMDJ-IYRCEVNGSA-N
norman_susdat_id: NS00008736
pubchem_cid: 25249
smiles: C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5[nH]ncc5C[C@]4(C)[C@H]3CC[C@]12C
inchi:
InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16-,17-,19-,20-,21-/m0/s1


name: 1-Benzyl-4-(cyclohexylamino)piperidine-4-carboxamide
cas: 1042-35-9
chemspiderid: 63753
dtxsid: DTXSID30146344
formula: C19H29N3O1
inchikey: WVWNBANESWUIBO-UHFFFAOYSA-N
norman_susdat_id: NS00023286
pubchem_cid: 70584
smiles: NC(=O)C1(CCN(Cc2ccccc2)CC1)NC1CCCCC1
inchi:
InChI=1S/C19H29N3O/c20-18(23)19(21-17-9-5-2-6-10-17)11-13-22(14-12-19)15-16-7-3-1-4-8-16/h1,3-4,7-8,17,21H,2,5-6,9-15H2,(H2,20,23)


name: Ethanone, 2-(1-methylnaphtho[1,2-d]thiazol-2(1H)-ylidene)-1-phenyl-
cas: 1042-84-8
chemspiderid: 63754
dtxsid: DTXSID3061427
formula: C20H15N1O1S1
inchikey: JLRFFZDTXCCEFM-UHFFFAOYSA-N
norman_susdat_id: NS00023290
pubchem_cid: 70585
smiles: Cn1/c(=C/C(=O)c2ccccc2)/sc2c1c1c(cccc1)cc2
inchi:
InChI=1S/C20H15NOS/c1-21-19(13-17(22)15-8-3-2-4-9-15)23-18-12-11-14-7-5-6-10-16(14)20(18)21/h2-13H,1H3/b19-13-


name: 2-(2-Nitro-4-trifluoromethylbenzoyl)-1,3-cyclohexanedione
cas: 104206-65-7
chebiid: CHEBI:50378
chemspiderid: 103195
dtxsid: DTXSID9042673
formula: C14H10F3N1O5
inchikey: OUBCNLGXQFSTLU-UHFFFAOYSA-N
norman_susdat_id: NS00005659
pubchem_cid: 115355
smiles: [O-][N+](=O)c1cc(ccc1C(=O)C1C(=O)CCCC1=O)C(F)(F)F
inchi:
InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,12H,1-3H2


name: Mesotrione
cas: 104206-82-8
chebiid: CHEBI:38321
chemspiderid: 153301
dtxsid: DTXSID7032424
formula: C14H13N1O7S1
inchikey: KPUREKXXPHOJQT-UHFFFAOYSA-N
norman_susdat_id: NS00000240
pubchem_cid: 175967
smiles: C1(C(C(CCC1)=O)C(c1c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-])=O)=O
eea_notation: CAS_104206-82-8
inchi:
InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3


name: HC Violet no. 2
cas: 104226-19-9
chemspiderid: 11232305
dtxsid: DTXSID60146352
formula: C13H21N3O5
inchikey: YHSOWKGIYXECIF-UHFFFAOYSA-N
norman_susdat_id: NS00009231
pubchem_cid: 13907760
smiles: OCCCNc1ccc(cc1[N+]([O-])=O)N(CCO)CCO
inchi:
InChI=1S/C13H21N3O5/c17-7-1-4-14-12-3-2-11(10-13(12)16(20)21)15(5-8-18)6-9-19/h2-3,10,14,17-19H,1,4-9H2


name: HC Yellow 7
cas: 104226-21-3
chemspiderid: 143609
dtxsid: DTXSID10879805
formula: C17H22N4O2
inchikey: YSVKKVUAUKQDBY-VXPUYCOJSA-N
norman_susdat_id: NS00013735
pubchem_cid: NA
smiles: Cc1cc(ccc1N=Nc2ccc(N)cc2)N(CCO)CCO
inchi:
InChI=1S/C17H22N4O2/c1-13-12-16(21(8-10-22)9-11-23)6-7-17(13)20-19-15-4-2-14(18)3-5-15/h2-7,12,22-23H,8-11,18H2,1H3


name: Famciclovir
cas: 104227-87-4
chebiid: CHEBI:4974
chemspiderid: 3207
dtxsid: DTXSID0023038
formula: C14H19N5O4
inchikey: GGXKWVWZWMLJEH-UHFFFAOYSA-N
norman_susdat_id: NS00009533
pubchem_cid: 3324
smiles: CC(=O)OCC(CCn1cnc2cnc(N)nc12)COC(C)=O
inchi:
InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)


name: Acetic acid, phenoxy-, 2-[ethyl[4-[[2-(methylsulfonyl)-4-nitrophenyl]azo]phenyl]amino]ethyl ester
cas: 10423-86-6
chemspiderid: 74558
dtxsid: DTXSID4065072
formula: C25H26N4O7S1
inchikey: JKUPLXDGBBCICA-UHFFFAOYSA-N
norman_susdat_id: NS00023287
pubchem_cid: 82619
smiles: CCN(CCOC(=O)COc1ccccc1)c1ccc(cc1)N=Nc1c(cc(cc1)[N+](=O)[O-])S(=O)(=O)C
inchi:
InChI=1S/C25H26N4O7S/c1-3-28(15-16-35-25(30)18-36-22-7-5-4-6-8-22)20-11-9-19(10-12-20)26-27-23-14-13-21(29(31)32)17-24(23)37(2,33)34/h4-14,17H,3,15-16,18H2,1-2H3/b27-26-


cas: 104242-01-5
dtxsid: DTXSID10882910
norman_susdat_id: NS00109278
name:
2-Propenoic acid, 2-methyl-, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl ester, polymer with octadecyl-2-methyl-2-propenoate


cas: 104242-02-6
dtxsid: DTXSID60882925
norman_susdat_id: NS00110991
name:
2-Propenoic acid, 2-[[(heptadecafluorooctyl)sulfonyl]propylamino]ethylester, copolymer with methyloxirane and oxiranemono-2-propenoate


cas: 104267-74-5
dtxsid: DTXSID50882797
norman_susdat_id: NS00110645
name:
Carbamic acid, [3-[[[2-[[(heptadecafluorooctyl)sulfonyl]methylamino]ethoxy]carbonyl]amino]-4-methylphenyl]-, 2-[[(heptadecafluorooctyl)sulfonyl]propylamino]ethyl ester


name: 1,1,3,3-tetrabutyl-1,3-dichlorodistannoxane
cas: 10428-19-0
dtxsid: DTXSID4065074
formula: C16H36Cl2OSn2
inchikey: MWFOVBOCPFXQMF-UHFFFAOYSA-L
norman_susdat_id: NS00051838
pubchem_cid: 16682755
smiles: Cl[Sn](O[Sn](Cl)(CCCC)CCCC)(CCCC)CCCC
inchi:
InChI=1/4C4H9.2ClH.O.2Sn/c4*1-3-4-2;;;;;/h4*1,3-4H2,2H3;2*1H;;;/q;;;;;;;2*+1/p-2/rC16H36Cl2OSn2/c1-5-9-13-20(17,14-10-6-2)19-21(18,15-11-7-3)16-12-8-4/h5-16H2,1-4H3


name: Androsterone tosylate
cas: 10429-07-9
chemspiderid: 2029649
formula: C26H36O4S1
inchikey: HNTMKSKJRZRWKS-UHFFFAOYSA-N
norman_susdat_id: NS00004759
pubchem_cid: 2748214
smiles: Cc1ccc(cc1)S(=O)(=O)OC1CCC2(C)C(CCC3C4CCC(=O)C4(C)CCC23)C1
inchi:
InChI=1S/C26H36O4S/c1-17-4-7-20(8-5-17)31(28,29)30-19-12-14-25(2)18(16-19)6-9-21-22-10-11-24(27)26(22,3)15-13-23(21)25/h4-5,7-8,18-19,21-23H,6,9-16H2,1-3H3


name: Testosterone, 11beta-hydroxy-17-methyl-
cas: 1043-10-3
chebiid: CHEBI:34140
chemspiderid: 13364
dtxsid: DTXSID60146377
formula: C20H30O3
inchikey: UBIBSXMTVJAYTQ-OWLVHUDESA-N
norman_susdat_id: NS00023294
pubchem_cid: 13970
smiles: C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C
inchi:
InChI=1S/C20H30O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h10,14-17,22-23H,4-9,11H2,1-3H3/t14-,15-,16-,17+,18-,19-,20?/m0/s1


name: Pirenoxine
cas: 1043-21-6
chebiid: CHEBI:32013
chemspiderid: 4680
dtxsid: DTXSID6048335
formula: C16H8N2O5
inchikey: OKPNYGAWTYOBFZ-UHFFFAOYSA-N
norman_susdat_id: NS00005025
pubchem_cid: 4846
smiles: OC(=O)c1cc(=O)c2c3nc4ccccc4oc3cc(=O)c2[nH]1
inchi:
InChI=1S/C16H8N2O5/c19-9-5-8(16(21)22)18-14-10(20)6-12-15(13(9)14)17-7-3-1-2-4-11(7)23-12/h1-6H,(H,18,19)(H,21,22)


name: 9-(acetamido)-5-aminobenzo[a]phenoxazin-7-ium chloride
cas: 10430-46-3
dtxsid: DTXSID30908909
formula: C18H14N3O2
inchikey: CFSRZEGIXAIFBC-UHFFFAOYSA-M
norman_susdat_id: NS00052262
pubchem_cid: NA
smiles: [Cl-].O=C(NC=1C=CC=2N=C3C(=[O+]C2C1)C=C(N)C=4C=CC=CC34)C
inchi:
InChI=1/C18H13N3O2.ClH/c1-10(22)20-11-6-7-15-16(8-11)23-17-9-14(19)12-4-2-3-5-13(12)18(17)21-15;/h2-9H,19H2,1H3;1H


name: Sodium 4-[4-[(3-chlorophenyl)azo]-3-methyl-5-oxo-2-pyrazolin-1-yl]benzenesulphonate
cas: 10430-57-6
formula: C16H13ClN4O4S
inchikey: GJSBEPNMBOZQQO-UHFFFAOYSA-M
norman_susdat_id: NS00052275
pubchem_cid: 44146888
smiles: [Na+].O=C1N(N=C(C)C1N=NC=2C=CC=C(Cl)C2)C3=CC=C(C=C3)S(=O)(=O)[O-]
inchi:
InChI=1/C16H13ClN4O4S.Na/c1-10-15(19-18-12-4-2-3-11(17)9-12)16(22)21(20-10)13-5-7-14(8-6-13)26(23,24)25;/h2-9,15H,1H3,(H,23,24,25);/q;+1/p-1


name: Gusperimus | Bms-181173
cas: 104317-84-2
dtxsid: DTXSID60861078
formula: C17H37N7O3
inchikey: IDINUJSAMVOPCM-MRXNPFEDSA-N
norman_susdat_id: NS00069170
smiles: N=C(N)NCCCCCCC(=O)N[C@H](O)C(=O)NCCCCNCCCN
inchi:
InChI=1S/C17H37N7O3/c18-9-7-11-21-10-5-6-12-22-15(26)16(27)24-14(25)8-3-1-2-4-13-23-17(19)20/h16,21,27H,1-13,18H2,(H,22,26)(H,24,25)(H4,19,20,23)/t16-/m1/s1


name: Potassium dimethyl 5-sulphonatoisophthalate
cas: 10433-41-7
formula: C10H10O7S.K
inchikey: FJIZBDJKYXYPAE-UHFFFAOYSA-M
norman_susdat_id: NS00085136
smiles: [K+].COC(=O)c1cc(cc(c1)S(=O)(=O)[O-])C(=O)OC
inchi:
InChI=1/C10H10O7S.K/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15;/h3-5H,1-2H3,(H,13,14,15);/q;+1/p-1


name: Bisoprolol fumarate
cas: 104344-23-2
chemspiderid: 4444521
dtxsid: DTXSID1045794
formula: C40H62N2O10
inchikey: VMDFASMUILANOL-WXXKFALUNA-N
norman_susdat_id: NS00021465
pubchem_cid: NA
smiles: CC(C)NCC(COc1ccc(COCCOC(C)C)cc1)OC(=O)/C=C/C(=O)OC(CNC(C)C)COc1ccc(COCCOC(C)C)cc1
inchi:
InChI=1S/C40H62N2O10/c1-29(2)41-23-37(27-49-35-13-9-33(10-14-35)25-45-19-21-47-31(5)6)51-39(43)17-18-40(44)52-38(24-42-30(3)4)28-50-36-15-11-34(12-16-36)26-46-20-22-48-32(7)8/h9-18,29-32,37-38,41-42H,19-28H2,1-8H3/b18-17+/t37-,38+


name: 4'-Propyl-1,1'-bi(cyclohexyl)-4-carbaldehyde
cas: 104358-16-9
chemspiderid: 9097794
dtxsid: DTXSID40893650
formula: C16H28O1
inchikey: MDRULEIRSQHRHT-BIAGXBKMSA-N
norman_susdat_id: NS00005362
pubchem_cid: NA
smiles: CCC[C@H]1CC[C@@H](CC1)[C@H]1CC[C@@H](CC1)C=O
inchi:
InChI=1S/C16H28O/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(12-17)7-11-16/h12-16H,2-11H2,1H3/t13-,14-,15-,16-


name: cis-11-Eicosenamide
cas: 10436-08-5
dtxsid: DTXSID80338252
formula: C20H39NO
inchikey: LBHQTVBKPMHICN-UHFFFAOYSA-N
norman_susdat_id: NS00112928
smiles: CCCCCCCCC=CCCCCCCCCCC(N)=O
inchi:
InChI=1S/C20H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H2,21,22)


name: N-{2-[(4-Chloro-3-cyano-5-formylthiophen-2-yl)diazenyl]-5-(diethylamino)phenyl}ethanimidic acid
cas: 104366-25-8
chemspiderid: 19191629
dtxsid: DTXSID60908937
formula: C18H18Cl1N5O2S1
inchikey: LEIMRDFPISBEPH-UHFFFAOYSA-N
norman_susdat_id: NS00001418
pubchem_cid: 14766521
smiles: CCN(CC)c1ccc(N=Nc2sc(C=O)c(Cl)c2C#N)c(NC(C)=O)c1
inchi:
InChI=1S/C18H18ClN5O2S/c1-4-24(5-2)12-6-7-14(15(8-12)21-11(3)26)22-23-18-13(9-20)17(19)16(10-25)27-18/h6-8,10H,4-5H2,1-3H3,(H,21,26)


name: 11,11-dimethyl-5-oxa-3-thia-4-azatetracyclo[6.2.1.01,6.04,6]undecane-3,3-dione
cas: 104372-31-8
chemspiderid: 24589706
formula: C10H15N1O3S1
inchikey: GBBJBUGPGFNISJ-JWKLSDCMSA-N
norman_susdat_id: NS00008187
pubchem_cid: 44630207
smiles: CC1(C)C2CC[C@@]11CS(=O)(=O)N3O[C@]13C2
inchi:
InChI=1S/C10H15NO3S/c1-8(2)7-3-4-9(8)6-15(12,13)11-10(9,5-7)14-11/h7H,3-6H2,1-2H3/t7?,9-,10-,11?/m1/s1


name: metabolite CGA 108906 of Metalaxyl-M
cas: 104390-56-9
chemspiderid: 48062958
formula: C14H17N1O6
inchikey: WFTHOCDLKYPFJX-UHFFFAOYSA-N
norman_susdat_id: NS00008405
pubchem_cid: 117065479
smiles: COCC(=O)N(C(C)C(O)=O)c1c(C)cccc1C(O)=O
inchi:
InChI=1S/C14H17NO6/c1-8-5-4-6-10(14(19)20)12(8)15(9(2)13(17)18)11(16)7-21-3/h4-6,9H,7H2,1-3H3,(H,17,18)(H,19,20)


name: 3-(2-((1H-1,2,4-triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)propan-1-ol
cas: 104390-58-1
chemspiderid: NA
formula: C15H17Cl2N3O3
inchikey: GZZNFYOGUUPAEU-SWLSCSKDSA-N
norman_susdat_id: NS00014268
pubchem_cid: NA
smiles: OCCCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl
inchi:
InChI=1S/C15H17Cl2N3O3/c16-11-3-4-13(14(17)6-11)15(8-20-10-18-9-19-20)22-7-12(23-15)2-1-5-21/h3-4,6,9-10,12,21H,1-2,5,7-8H2


cas: 1044040-56-3
formula: C23H27FN4O2
inchikey: GKEYKDOLBLYGRB-LGMDPLHJSA-N
norman_susdat_id: NS00072868
pubchem_cid: 16662431
smiles: CCN(CC)CCN1CCc2[nH]c(/C=C3C(=O)Nc4ccc(F)cc43)c(C)c2C1=O
name:
3-({5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1h,4h,5h,6h,7h-pyrrolo[3,2-c]pyridin-2-yl}methylidene)-5-fluoro-2,3-dihydro-1h-indol-2-one

inchi:
InChI=1S/C23H27FN4O2/c1-4-27(5-2)10-11-28-9-8-19-21(23(28)30)14(3)20(25-19)13-17-16-12-15(24)6-7-18(16)26-22(17)29/h6-7,12-13,25H,4-5,8-11H2,1-3H3,(H,26,29)/b17-13-


name: N-hydroxy-n'-[2-(4-methoxyphenyl)-1-(methylcarbamoyl)ethyl]-2-(2-methylpropyl)butanediamide
cas: 104408-38-0
dtxsid: DTXSID10908962
formula: C19H29N3O5
inchikey: QYZPDCGWIJYZMN-ZBFHGGJFSA-N
norman_susdat_id: NS00069516
pubchem_cid: 128564
smiles: CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C
inchi:
InChI=1S/C19H29N3O5/c1-12(2)9-14(11-17(23)22-26)18(24)21-16(19(25)20-3)10-13-5-7-15(27-4)8-6-13/h5-8,12,14,16,26H,9-11H2,1-4H3,(H,20,25)(H,21,24)(H,22,23)/t14-,16+/m1/s1


name: Pentachlorophenyl oleate
cas: 10443-46-6
formula: C24H33Cl5O2
inchikey: OWGMMEAKLCGGTM-KTKRTIGZSA-N
norman_susdat_id: NS00052347
pubchem_cid: 6437732
smiles: O=C(OC=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl)CCCCCCCC=CCCCCCCCC
inchi:
InChI=1/C24H33Cl5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(30)31-24-22(28)20(26)19(25)21(27)23(24)29/h9-10H,2-8,11-17H2,1H3


name: Abediterol
cas: 1044516-17-7
chebiid: CHEBI:142077
dtxsid: DTXSID60238605
formula: C25H30F2N2O4
inchikey: SFYAXIFVXBKRPK-QFIPXVFZSA-N
norman_susdat_id: NS00072509
pubchem_cid: 11962616
smiles: O=c1ccc2c([C@@H](O)CNCCCCCCOCC(F)(F)c3ccccc3)ccc(O)c2[nH]1
inchi:
InChI=1S/C25H30F2N2O4/c26-25(27,18-8-4-3-5-9-18)17-33-15-7-2-1-6-14-28-16-22(31)19-10-12-21(30)24-20(19)11-13-23(32)29-24/h3-5,8-13,22,28,30-31H,1-2,6-7,14-17H2,(H,29,32)/t22-/m0/s1


name: RVX-000222
cas: 1044870-39-4
dtxsid: DTXSID90146502
formula: C20H22N2O5
inchikey: NETXMUIMUZJUTB-UHFFFAOYSA-N
norman_susdat_id: NS00072546
smiles: COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1
inchi:
InChI=1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24)


name: Trihexacosylaluminium
cas: 10449-71-5
formula: C78H159Al
inchikey: GMKBFBZIBLGMTG-UHFFFAOYSA-N
norman_susdat_id: NS00085518
smiles: CCCCCCCCCCCCCCCCCCCCCCCCCC[Al](CCCCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCCC
inchi:
InChI=1/3C26H53.Al/c3*1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3*1,3-26H2,2H3;/rC78H159Al/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-67-70-73-76-79(77-74-71-68-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)78-75-72-69-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-78H2,1-3H3


name: 2-((2-Methylaminoethyl)(p-methoxybenzyl)amino)pyridine
cas: 104499-47-0
chemspiderid: 135044
dtxsid: DTXSID70146505
formula: C16H21N3O1
inchikey: LWKSMQXIHQRJJJ-UHFFFAOYSA-N
norman_susdat_id: NS00014475
pubchem_cid: 153224
smiles: CNCCN(Cc1ccc(OC)cc1)c1ccccn1
inchi:
InChI=1S/C16H21N3O/c1-17-11-12-19(16-5-3-4-10-18-16)13-14-6-8-15(20-2)9-7-14/h3-10,17H,11-13H2,1-2H3


name: 1-Benzyl-4-((4-chlorophenyl)amino)piperidine-4-carboxamide
cas: 1045-51-8
chemspiderid: 63756
dtxsid: DTXSID20146510
formula: C19H22Cl1N3O1
inchikey: AEKOWUCMHAZKCM-UHFFFAOYSA-N
norman_susdat_id: NS00023308
pubchem_cid: 70587
smiles: NC(=O)C1(CCN(Cc2ccccc2)CC1)Nc1ccc(Cl)cc1
inchi:
InChI=1S/C19H22ClN3O/c20-16-6-8-17(9-7-16)22-19(18(21)24)10-12-23(13-11-19)14-15-4-2-1-3-5-15/h1-9,22H,10-14H2,(H2,21,24)


name: Testosterone acetate
cas: 1045-69-8
chebiid: CHEBI:16524
chemspiderid: 83191
formula: C21H30O3
inchikey: DJPZSBANTAQNFN-PXQJOHHUSA-N
norman_susdat_id: NS00015424
pubchem_cid: 92145
smiles: CC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
inchi:
InChI=1S/C21H30O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19H,4-11H2,1-3H3/t16-,17-,18-,19-,20-,21-/m0/s1


name: 2-chloro-10-[3-(diethylamino)propionyl]-10H-phenothiazinium chloride
cas: 1045-82-5
dtxsid: DTXSID40909008
formula: C19H21ClN2OS
inchikey: QELDTSNVBZMBTQ-UHFFFAOYSA-N
norman_susdat_id: NS00042199
pubchem_cid: 13113
smiles: [Cl-].O=C(CCN(CC)CC)[NH+]1C=2C=CC=CC2SC3=CC=C(Cl)C=C31
inchi:
InChI=1/C19H21ClN2OS.ClH/c1-3-21(4-2)12-11-19(23)22-15-7-5-6-8-17(15)24-18-10-9-14(20)13-16(18)22;/h5-10,13H,3-4,11-12H2,1-2H3;1H


name: Iron di(acetate) hydroxide
cas: 10450-55-2
formula: C4H7FeO5
inchikey: VYMHFSZGDLIMMG-UHFFFAOYSA-K
norman_susdat_id: NS00086320
smiles: CC(=O)O[Fe](O)OC(=O)C
inchi:
InChI=1/2C2H4O2.Fe.H2O/c2*1-2(3)4;;/h2*1H3,(H,3,4);;1H2/q;;+3;/p-3/rC4H7FeO5/c1-3(6)9-5(8)10-4(2)7/h8H,1-2H3


name: Trimethyl oleyl ammonium chloride
cas: 10450-69-8
chemspiderid: 4941009
dtxsid: DTXSID1042495
formula: C21H44N1
inchikey: HVLUSYMLLVVXGI-USGGBSEESA-M
norman_susdat_id: NS00020366
pubchem_cid: 6436370
smiles: [Cl-].CCCCCCCC/C=CCCCCCCCC[N+](C)(C)C
inchi:
InChI=1S/C21H44N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h12-13H,5-11,14-21H2,1-4H3/q+1/b13-12-


name: (5E)-1,1,1,2,2,3,3,4,4-Nonafluorotetradec-5-ene
cas: 104504-30-5
dtxsid: DTXSID80896665
formula: C14H19F9
inchikey: IYAUTGRZIRZZES-MDZDMXLPSA-N
norman_susdat_id: NS00111843
smiles: CCCCCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C14H19F9/c1-2-3-4-5-6-7-8-9-10-11(15,16)12(17,18)13(19,20)14(21,22)23/h9-10H,2-8H2,1H3/b10-9+


name: Para-(benzoyl)-Phenylalanine
cas: 104504-45-2
dtxsid: DTXSID20909021
formula: C16H15NO3
inchikey: TVIDEEHSOPHZBR-AWEZNQCLSA-N
norman_susdat_id: NS00069050
smiles: N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)O
inchi:
InChI=1S/C16H15NO3/c17-14(16(19)20)10-11-6-8-13(9-7-11)15(18)12-4-2-1-3-5-12/h1-9,14H,10,17H2,(H,19,20)/t14-/m0/s1


name: 2-{4-[Ethyl(2-hydroxyethyl)amino]-2-nitroanilino}ethan-1-ol
cas: 104516-93-0
chemspiderid: 9315264
dtxsid: DTXSID70456717
formula: C12H19N3O4
inchikey: SSRBPSAPLFYFAX-UHFFFAOYSA-N
norman_susdat_id: NS00006248
pubchem_cid: 11140152
smiles: CCN(CCO)c1ccc(NCCO)c(c1)[N+]([O-])=O
inchi:
InChI=1S/C12H19N3O4/c1-2-14(6-8-17)10-3-4-11(13-5-7-16)12(9-10)15(18)19/h3-4,9,13,16-17H,2,5-8H2,1H3


name: Resmethrin
cas: 10453-86-8
chebiid: CHEBI:8811
chemspiderid: 4877
dtxsid: DTXSID7022253
formula: C22H26O3
inchikey: VEMKTZHHVJILDY-UHFFFAOYSA-N
norman_susdat_id: NS00009121
pubchem_cid: 5053
smiles: CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C
inchi:
InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3


name: 2-[2,4-bis(1,1-dimethyl-ethyl)phenoxy]-N-(2-hydroxy-5-methyl-phenyl)hexanamide
cas: 104541-33-5
chemspiderid: 57495065
formula: C27H39N1O3
inchikey: GZKTZPGVQVIVSI-UHFFFAOYSA-N
norman_susdat_id: NS00005876
pubchem_cid: 57494976
smiles: CCCCC(Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(=O)Nc1cc(C)ccc1O
inchi:
InChI=1S/C27H39NO3/c1-9-10-11-24(25(30)28-21-16-18(2)12-14-22(21)29)31-23-15-13-19(26(3,4)5)17-20(23)27(6,7)8/h12-17,24,29H,9-11H2,1-8H3,(H,28,30)


cas: 104564-28-5
dtxsid: DTXSID40895472
formula: C16H3F29
inchikey: TXLLWUJNKSALQH-UHFFFAOYSA-N
norman_susdat_id: NS00110371
name:
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-Nonacosafluorohexadec-1-ene

inchi:
InChI=1S/C16H3F29/c1-2-3(17,18)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)15(41,42)16(43,44)45/h2H,1H2

smiles:
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C=C


name: 3-Methyl-4',6-dihydroxy-3',5'-dibromoflavone
cas: 104567-72-8
dtxsid: DTXSID40146557
formula: C16H10Br2O4
inchikey: GKDYOXMZSXVKPP-UHFFFAOYSA-N
norman_susdat_id: NS00068339
pubchem_cid: 128600
smiles: Cc1c(-c2cc(Br)c(O)c(Br)c2)oc2ccc(O)cc2c1=O
inchi:
InChI=1S/C16H10Br2O4/c1-7-14(20)10-6-9(19)2-3-13(10)22-16(7)8-4-11(17)15(21)12(18)5-8/h2-6,19,21H,1H3


name: Bromperidol
cas: 10457-90-6
chebiid: CHEBI:31305
chemspiderid: 2354
dtxsid: DTXSID0022690
formula: C21H23Br1F1N1O2
inchikey: RKLNONIVDFXQRX-UHFFFAOYSA-N
norman_susdat_id: NS00002733
pubchem_cid: 2448
smiles: OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Br)cc1
inchi:
InChI=1S/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2


name: (Z)-octadec-9-enylammonium acetate
cas: 10460-00-1
formula: C18H37N.C2H4O2
inchikey: NLGOTHQMVKZTBP-KVVVOXFISA-N
norman_susdat_id: NS00085519
smiles: CCCCCCCC\C=C/CCCCCCCC[NH3+].CC(=O)[O-]
inchi:
InChI=1/C18H37N.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2(3)4/h9-10H,2-8,11-19H2,1H3;1H3,(H,3,4)


name: MCHB-1
cas: 1046140-32-2
chemspiderid: 23330111
formula: C28H37N3O2
inchikey: WRVZBXHTUOPQJS-UHFFFAOYSA-N
norman_susdat_id: NS00018406
pubchem_cid: 44561533
smiles: CCN(CC)C(=O)C1=CC2=C(C=C1)N(C(=N2)CC3=CC=C(C=C3)OCC)CC4CCCCC4
inchi:
InChI=1S/C28H37N3O2/c1-4-30(5-2)28(32)23-14-17-26-25(19-23)29-27(31(26)20-22-10-8-7-9-11-22)18-21-12-15-24(16-13-21)33-6-3/h12-17,19,22H,4-11,18,20H2,1-3H3


name: 6-[2-(4-hydroxy-3-nitrophenyl)acetamido]hexanoic acid
cas: 10463-23-7
chebiid: CHEBI:44604
dtxsid: DTXSID70332143
formula: C14H18N2O6
inchikey: XAYGJFACOIKJCT-UHFFFAOYSA-N
norman_susdat_id: NS00072662
pubchem_cid: 444167
smiles: O=C(O)CCCCCNC(=O)Cc1ccc(O)c([N+](=O)[O-])c1
inchi:
InChI=1S/C14H18N2O6/c17-12-6-5-10(8-11(12)16(21)22)9-13(18)15-7-3-1-2-4-14(19)20/h5-6,8,17H,1-4,7,9H2,(H,15,18)(H,19,20)


name: 6-[2-(4-Hydroxy-3-iodo-5-nitrophenyl)acetamido]hexanoic acid
cas: 10463-29-3
dtxsid: DTXSID70677389
formula: C14H17IN2O6
inchikey: LKGGMBQFWIIXJM-UHFFFAOYSA-N
norman_susdat_id: NS00072660
pubchem_cid: 46937139
smiles: O=C(O)CCCCCNC(=O)Cc1cc(I)c(O)c([N+](=O)[O-])c1
inchi:
InChI=1S/C14H17IN2O6/c15-10-6-9(7-11(14(10)21)17(22)23)8-12(18)16-5-3-1-2-4-13(19)20/h6-7,21H,1-5,8H2,(H,16,18)(H,19,20)


name: 15,15'-didehydro-8'-apo-ß,<U+03C8>-carotenal
cas: 10464-96-7
formula: C30H38O
inchikey: JVRGDLGGLNQQDB-UHFFFAOYSA-N
norman_susdat_id: NS00052271
pubchem_cid: NA
smiles: O=CC(=CC=CC(=CC#CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C
inchi:
InChI=1/C30H38O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h10-11,13-18,20-21,23H,12,19,22H2,1-7H3


name: Difethialone
cas: 104653-34-1
chebiid: CHEBI:81893
chemspiderid: 82868
dtxsid: DTXSID4032374
formula: C34H28Br1O2S1
inchikey: JHELOZJAKXYVBE-UHFFFAOYNA-N
norman_susdat_id: NS00020046
pubchem_cid: NA
smiles: OC1=C(C2CC(Cc3c2cccc3)c2ccc(cc2)c2ccc(Br)cc2)C(=O)[S](Cc2ccccc2)C=C1
inchi:
InChI=1S/C34H28BrO2S/c35-29-16-14-25(15-17-29)24-10-12-26(13-11-24)28-20-27-8-4-5-9-30(27)31(21-28)33-32(36)18-19-38(34(33)37)22-23-6-2-1-3-7-23/h1-19,28,31,36H,20-22H2/t28-,31-/m0/s1


name: Cadmium dioleate
cas: 10468-30-1
formula: C18H34O2.1/2Cd
inchikey: ZTSAVNXIUHXYOY-CVBJKYQLSA-L
norman_susdat_id: NS00085535
smiles: [Cd+2].CCCCCCCC\C=C/CCCCCCCC(=O)[O-].CCCCCCCC\C=C/CCCCCCCC(=O)[O-]
inchi:
InChI=1/2C18H34O2.Cd/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;+2/p-2


name: O-(4-hydroxyphenyl)-3-iodo-L-tyrosine
cas: 10468-90-3
formula: C15H14INO4
inchikey: SXQVOFSDWXYIRP-ZDUSSCGKSA-N
norman_susdat_id: NS00051926
pubchem_cid: NA
smiles: O=C(O)C(N)CC1=CC=C(OC2=CC=C(O)C=C2)C(I)=C1
inchi:
InChI=1/C15H14INO4/c16-12-7-9(8-13(17)15(19)20)1-6-14(12)21-11-4-2-10(18)3-5-11/h1-7,13,18H,8,17H2,(H,19,20)


name: Quinacridone
cas: 1047-16-1
chebiid: CHEBI:174977
chemspiderid: 13369
dtxsid: DTXSID5027354
formula: C20H12N2O2
inchikey: NRCMAYZCPIVABH-UHFFFAOYSA-N
norman_susdat_id: NS00010619
pubchem_cid: 13976
smiles: O=c1c2ccccc2[nH]c2cc3c(cc12)[nH]c1ccccc1c3=O
inchi:
InChI=1S/C20H12N2O2/c23-19-11-5-1-3-7-15(11)21-17-10-14-18(9-13(17)19)22-16-8-4-2-6-12(16)20(14)24/h1-10H,(H,21,23)(H,22,24)


name: Barnidipine
cas: 104713-75-9
chebiid: CHEBI:135793
formula: C27H29N3O6
inchikey: VXMOONUMYLCFJD-DHLKQENFSA-N
norman_susdat_id: NS00073183
pubchem_cid: 443869
smiles: COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1
inchi:
InChI=1S/C27H29N3O6/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19/h4-11,14,22,25,28H,12-13,15-16H2,1-3H3/t22-,25-/m0/s1


name: Strychnine arsenate
cas: 10476-82-1
formula: C21H22N2O2.AsH3O4
inchikey: OBRYEEFDCPWNGQ-ZEYGOCRCSA-N
norman_susdat_id: NS00085236
smiles: O[As](=O)(O)O.O=C1C[C@@H]2OCC=C3CN4CC[C@@]56[C@@H]4C[C@@H]3[C@@H]2[C@@H]5N1c7ccccc67
inchi:
InChI=1/C21H22N2O2.AsH3O4/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21;2-1(3,4)5/h1-5,13,16-17,19-20H,6-11H2;(H3,2,3,4,5)


name: Strychnine dimethylarsinate
cas: 10476-87-6
formula: C21H22N2O2.C2H7AsO2
inchikey: PWRJKMMPKSLKOH-ZEYGOCRCSA-N
norman_susdat_id: NS00086341
smiles: C[As](=O)(C)O.O=C1C[C@@H]2OCC=C3CN4CC[C@@]56[C@@H]4C[C@@H]3[C@@H]2[C@@H]5N1c7ccccc67
inchi:
InChI=1/C21H22N2O2.C2H7AsO2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21;1-3(2,4)5/h1-5,13,16-17,19-20H,6-11H2;1-2H3,(H,4,5)


name: Uprosertib
cas: 1047634-65-0
formula: C18H16Cl2F2N4O2
inchikey: AXTAPYRUEKNRBA-JTQLQIEISA-N
norman_susdat_id: NS00072545
pubchem_cid: 51042438
smiles: Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl
inchi:
InChI=1S/C18H16Cl2F2N4O2/c1-26-16(12(19)8-24-26)11-6-15(28-17(11)20)18(27)25-10(7-23)4-9-2-3-13(21)14(22)5-9/h2-3,5-6,8,10H,4,7,23H2,1H3,(H,25,27)/t10-/m0/s1


name: 2,2-Bis(chloromethyl)-1,3-propanediyl tetrakis(1-chloro-2-propanyl) bis(phosphate)
cas: 1047637-37-5
chemspiderid: 35308434
dtxsid: DTXSID20893653
formula: C17H32Cl6O8P2
inchikey: NQJUKCVIIGJHRZ-UHFFFAOYSA-N
norman_susdat_id: NS00007275
pubchem_cid: NA
smiles: CC(CCl)OP(=O)(OCC(CCl)(CCl)COP(=O)(OC(C)CCl)OC(C)CCl)OC(C)CCl
inchi:
InChI=1S/C17H32Cl6O8P2/c1-13(5-18)28-32(24,29-14(2)6-19)26-11-17(9-22,10-23)12-27-33(25,30-15(3)7-20)31-16(4)8-21/h13-16H,5-12H2,1-4H3


name: Afuresertib
cas: 1047644-62-1
chebiid: CHEBI:131168
dtxsid: DTXSID60146711
formula: C18H17Cl2FN4OS
inchikey: AFJRDFWMXUECEW-LBPRGKRZSA-N
norman_susdat_id: NS00072544
pubchem_cid: 46843057
smiles: Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl
inchi:
InChI=1S/C18H17Cl2FN4OS/c1-25-16(14(19)9-23-25)13-7-15(27-17(13)20)18(26)24-12(8-22)6-10-3-2-4-11(21)5-10/h2-5,7,9,12H,6,8,22H2,1H3,(H,24,26)/t12-/m0/s1


cas: 104780-70-3
dtxsid: DTXSID70882936
norman_susdat_id: NS00111343
name:
Siloxanes and silicones, dimethyl, methyl 3-(1,1,2,2-tetrafluoroethoxy)propyl, methyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl-


name: CI-959
cas: 104795-68-8
chemspiderid: 7851708
formula: C14H15N5O3S1
inchikey: TVVXHFWWAYXBNC-UHFFFAOYSA-N
norman_susdat_id: NS00015613
pubchem_cid: 159289
smiles: CC(C)OC1=C(SC2=C1C=C(C=C2)OC)C(=O)NC3=NNN=N3
inchi:
InChI=1S/C14H15N5O3S/c1-7(2)22-11-9-6-8(21-3)4-5-10(9)23-12(11)13(20)15-14-16-18-19-17-14/h4-7H,1-3H3,(H2,15,16,17,18,19,20)


name: Dethiosecoemestrin
cas: 104799-51-1
dtxsid: DTXSID50146745
formula: C27H20N2O10
inchikey: APGIPIWYVRPJKL-REWPJTCUSA-N
norman_susdat_id: NS00097136
smiles: CN1C(=O)C2=CC3=COC=C[C@@H]([C@H]3N2C(=O)C1=O)OC(=O)C4=CC(=C(C=C4)OC)OC5=C(C=CC(=C5)C=O)O
inchi:
InChI=1S/C27H20N2O10/c1-28-24(32)17-10-16-13-37-8-7-20(23(16)29(17)26(34)25(28)33)39-27(35)15-4-6-19(36-2)22(11-15)38-21-9-14(12-30)3-5-18(21)31/h3-13,20,23,31H,1-2H3/t20-,23-/m0/s1


name: Tetraphenylgermanium
cas: 1048-05-1
formula: C24H20Ge
inchikey: WPJRYQUPXUMNCE-UHFFFAOYSA-N
norman_susdat_id: NS00080213
smiles: c1ccc(cc1)[Ge+](c2ccccc2)(c3ccccc3)c4ccccc4
inchi:
InChI=1/C24H20Ge/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H


name: Tetraphenylsilane
cas: 1048-08-4
dtxsid: DTXSID2061430
formula: C24H20Si
inchikey: JLAVCPKULITDHO-UHFFFAOYSA-N
norman_susdat_id: NS00042663
pubchem_cid: 66104
smiles: C=1C=CC(=CC1)[Si](C=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4
inchi:
InChI=1/C24H20Si/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H


name: Masitinib
cas: 1048007-93-7
chebiid: CHEBI:63450
dtxsid: DTXSID001000207
formula: C28H30N6OS
inchikey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
norman_susdat_id: NS00072058
pubchem_cid: 10074640
smiles: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
inchi:
InChI=1S/C28H30N6OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32)


name: N-(2-Methyl-5-nitrophenyl)-4-(pyridin-3-yl)-1,3-thiazol-2-amine
cas: 1048007-94-8
chemspiderid: 24609216
dtxsid: DTXSID00658045
formula: C15H12N4O2S1
inchikey: SDDODIFTQFSODB-UHFFFAOYSA-N
norman_susdat_id: NS00004353
pubchem_cid: 44249597
smiles: Cc1ccc(cc1Nc1nc(cs1)-c1cccnc1)[N+]([O-])=O
inchi:
InChI=1S/C15H12N4O2S/c1-10-4-5-12(19(20)21)7-13(10)17-15-18-14(9-22-15)11-3-2-6-16-8-11/h2-9H,1H3,(H,17,18)


cas: 1048038-90-9
chemspiderid: 24606023
dtxsid: DTXSID80648525
formula: C28H38N2O2
inchikey: KUMKLUDNETVLDS-UHFFFAOYSA-N
norman_susdat_id: NS00017561
pubchem_cid: 25034551
smiles: CCCCCN1C=C(C(=O)C2=C1C=CC(=C2)C(C)C)C(=O)NC34CC5CC(C3)CC(C5)C4
name:
4-Oxo-1-pentyl-6-(propan-2-yl)-N-(tricyclo[3.3.1.1~3,7~]decan-1-yl)-1,4-dihydroquinoline-3-carboxamide

inchi:
InChI=1S/C28H38N2O2/c1-4-5-6-9-30-17-24(26(31)23-13-22(18(2)3)7-8-25(23)30)27(32)29-28-14-19-10-20(15-28)12-21(11-19)16-28/h7-8,13,17-21H,4-6,9-12,14-16H2,1-3H3,(H,29,32)


cas: 104809-16-7
chebiid: CHEBI:43977
dtxsid: DTXSID20909228
formula: C11H19N5O11P2
inchikey: QQODJOAVWUWVHJ-KQYNXXCUSA-N
norman_susdat_id: NS00070917
smiles: CN1CN([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
name:
9-{5-O-[Hydroxy(phosphonooxy)phosphoryl]pentofuranosyl}-2-imino-7-methyl-3,7,8,9-tetrahydro-2H-purin-6-ol

inchi:
InChI=1S/C11H19N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H,23,24)(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7-,10-/m1/s1


name: Amurensine
cas: 10481-92-2
chebiid: CHEBI:2688
chemspiderid: 30791186
dtxsid: DTXSID70331757
formula: C19H19NO4
inchikey: BXWVSGUITWLTOD-CABCVRRESA-N
norman_susdat_id: NS00094784
pubchem_cid: 442164
smiles: COC1=C(O)C=C2[C@H]3CN(C)[C@@H](CC2=C1)C1=CC2=C(OCO2)C=C31
inchi:
InChI=1S/C19H19NO4/c1-20-8-14-11-5-16(21)17(22-2)4-10(11)3-15(20)13-7-19-18(6-12(13)14)23-9-24-19/h4-7,14-15,21H,3,8-9H2,1-2H3/t14-,15+/m1/s1


cas: 104810-47-1
norman_susdat_id: NS00076096
name:
Poly(oxy-1,2-ethanediyl), .alpha.-[3-[3-(2H-benzotriazol-2-yl)-5-(1,1-dimethylethyl)-4-hydroxyphenyl]-1-oxopropyl]-.omega.-[3-[3-(2H-benzotriazol-2-yl)-5-(1,1-dimethylethyl)-4-hydroxyphenyl]-1-oxopropoxy]-


cas: 104810-48-2
norman_susdat_id: NS00076097
name:
Poly(oxy-1,2-ethanediyl), .alpha.-[3-[3-(2H-benzotriazol-2-yl)-5-(1,1-dimethylethyl)-4-hydroxyphenyl]-1-oxopropyl]-.omega.-hydroxy-


cas: 10482-42-5
formula: C36H25N7O10S3
inchikey: PIQVJYULRMZYIJ-UHFFFAOYSA-K
norman_susdat_id: NS00053946
pubchem_cid: 4189029
name:
Trisodium 5-[(7-amino-1-hydroxy-3-sulphonato-2-naphthyl)azo]-8-[[4-(phenylazo)-6-sulphonatonaphthyl]azo]naphthalene-2-sulphonate

inchi:
InChI=1/C36H25N7O10S3.3Na/c37-21-7-6-20-16-34(56(51,52)53)35(36(44)27(20)17-21)43-42-31-13-15-33(29-19-24(55(48,49)50)9-11-26(29)31)41-40-30-12-14-32(39-38-22-4-2-1-3-5-22)28-18-23(54(45,46)47)8-10-25(28)30;;;/h1-19,44H,37H2,(H,45,46,47)(H,48,49,50)(H,51,52,53);;;/q;3*+1/p-3

smiles:
[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(N=NC3=CC=C(N=NC4=C(O)C5=CC(N)=CC=C5C=C4S(=O)(=O)[O-])C=6C=CC(=CC36)S(=O)(=O)[O-])=CC=C(N=NC=7C=CC=CC7)C2C1


cas: 10482-43-6
dtxsid: DTXSID80889592
formula: C24H19N5O7S
inchikey: LZUZAWMLZRSQGJ-UHFFFAOYSA-L
norman_susdat_id: NS00054387
pubchem_cid: 25307
smiles: [Na+].[Na+].O=C([O-])C=1C=CC=CC1NS(=O)(=O)C2=CC=C(N=NC3C(=O)N(N=C3C)C=4C=CC=CC4)C=C2C(=O)[O-]
name:
Disodium 2-[[[2-carboxylatophenyl]amino]sulphonyl]-5-[[4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl]azo]benzoate

inchi:
InChI=1/C24H19N5O7S.2Na/c1-14-21(22(30)29(27-14)16-7-3-2-4-8-16)26-25-15-11-12-20(18(13-15)24(33)34)37(35,36)28-19-10-6-5-9-17(19)23(31)32;;/h2-13,21,28H,1H3,(H,31,32)(H,33,34);;/q;2*+1/p-2


name: (Z,Z,Z)-heptadeca-1,8,11,14-tetraene
cas: 10482-53-8
chebiid: CHEBI:81167
formula: C17H28
inchikey: JXRNMQDTJAQLAQ-UTZXOHNXSA-N
norman_susdat_id: NS00087295
smiles: CC\C=C/C\C=C/C\C=C/CCCCCC=C
inchi:
InChI=1/C17H28/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,6,8,12,14-15,17H,1,4-5,7,9-11,13,16H2,2H3


name: 6-Octen-1-ol, 3,7-dimethyl-, 1-benzoate
cas: 10482-77-6
chemspiderid: 100462
dtxsid: DTXSID20864282
formula: C17H24O2
inchikey: UDPCCAUIDDVTEL-UHFFFAOYSA-N
norman_susdat_id: NS00012109
pubchem_cid: 112049
smiles: CC(CCOC(=O)c1ccccc1)CCC=C(C)C
inchi:
InChI=1S/C17H24O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-6,8,10-11,15H,7,9,12-13H2,1-3H3


name: Citronellyl cinnamate
cas: 10482-79-8
dtxsid: DTXSID30884476
formula: C19H26O2
inchikey: KMXKQELDKDGFRN-UHFFFAOYSA-N
norman_susdat_id: NS00053947
pubchem_cid: 112050
smiles: O=C(OCCC(C)CCC=C(C)C)C=CC=1C=CC=CC1
inchi:
InChI=1/C19H26O2/c1-16(2)8-7-9-17(3)14-15-21-19(20)13-12-18-10-5-4-6-11-18/h4-6,8,10-13,17H,7,9,14-15H2,1-3H3


name: Phosphomethylphosphonic Acid Adenosyl Ester
cas: 104835-70-3
chebiid: CHEBI:40730
formula: C11H17N5O9P2
inchikey: OLCWZBFDIYXLAA-IOSLPCCCSA-N
norman_susdat_id: NS00070892
pubchem_cid: 92199
smiles: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
inchi:
InChI=1S/C11H17N5O9P2/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1


name: AGN-PC-0MY3RL
cas: 104839-39-6
chemspiderid: 8237100
dtxsid: DTXSID00435010
formula: C15H12N2O3
inchikey: ZDQLVKTWIHTZOE-UHFFFAOYSA-N
norman_susdat_id: NS00001274
pubchem_cid: 10061548
smiles: NC(=O)N1c2ccccc2C(O)=C(O)c2ccccc12
inchi:
InChI=1S/C15H12N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,18-19H,(H2,16,20)


name: N-(2,4-dinitrophenyl)-DL-leucine
cas: 10484-03-4
formula: C12H17N3O6
inchikey: STMDPCBYJCIZOD-JTQLQIEISA-N
norman_susdat_id: NS00054412
pubchem_cid: 15487857
smiles: O=C(O)C(NC1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CC(C)C
inchi:
InChI=1/C12H15N3O6/c1-7(2)5-10(12(16)17)13-9-4-3-8(14(18)19)6-11(9)15(20)21/h3-4,6-7,10,13H,5H2,1-2H3,(H,16,17)


name: (-)-3,7-dimethyloct-7-enyl benzoate
cas: 10486-12-1
dtxsid: DTXSID80864283
formula: C17H24O2
inchikey: WAMANGVSGOBEEJ-UHFFFAOYSA-N
norman_susdat_id: NS00054413
pubchem_cid: 112051
smiles: O=C(OCCC(C)CCCC(=C)C)C=1C=CC=CC1
inchi:
InChI=1/C17H24O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-6,10-11,15H,1,7-9,12-13H2,2-3H3


name: Benzeneacetic acid, (3S)-3,7-dimethyl-7-octen-1-yl ester
cas: 10486-14-3
chemspiderid: 55441
dtxsid: DTXSID90884477
formula: C18H26O2
inchikey: SKZDJVXLRPCFQC-UHFFFAOYSA-N
norman_susdat_id: NS00013178
pubchem_cid: 61521
smiles: CC(CCCC(C)=C)CCOC(=O)Cc1ccccc1
inchi:
InChI=1S/C18H26O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,10-11,16H,1,7-9,12-14H2,2-3H3


name: 1,2,3,3a,4,5,6,8a-octahydro-2-isopropylidene-4,8-dimethylazulen-6-yl propionate
cas: 10486-26-7
dtxsid: DTXSID10884479
formula: C18H28O2
inchikey: ZXXZNGHSKXHZPG-UHFFFAOYSA-N
norman_susdat_id: NS00055297
pubchem_cid: 112053
smiles: O=C(OC1C=C(C)C2CC(=C(C)C)CC2C(C)C1)CC
inchi:
InChI=1/C18H28O2/c1-6-18(19)20-15-7-12(4)16-9-14(11(2)3)10-17(16)13(5)8-15/h7,13,15-17H,6,8-10H2,1-5H3


name: 2-Methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-en-1-ol
cas: 104864-90-6
chemspiderid: 11590866
dtxsid: DTXSID0051310
formula: C14H24O1
inchikey: DGHXZJZALPECTJ-UHFFFAOYNA-N
norman_susdat_id: NS00019585
pubchem_cid: NA
smiles: CC(CO)CC(=C)C1CC=C(C)C1(C)C
inchi:
InChI=1S/C14H24O/c1-10(9-15)8-11(2)13-7-6-12(3)14(13,4)5/h6,10,13,15H,2,7-9H2,1,3-5H3/t10-,13-/m0/s1


name: 3-Hexyl-4-((R)-2-hydroxytridecyl)-2-oxetanone, (3S,4S)-
cas: 104872-06-2
chemspiderid: 8603676
dtxsid: DTXSID90146800
formula: C22H42O3
inchikey: RSOUWOFYULUWNE-HKBOAZHASA-N
norman_susdat_id: NS00002742
pubchem_cid: 10428248
smiles: CCCCCCCCCCC[C@@H](O)C[C@@H]1OC(=O)[C@H]1CCCCCC
inchi:
InChI=1S/C22H42O3/c1-3-5-7-9-10-11-12-13-14-16-19(23)18-21-20(22(24)25-21)17-15-8-6-4-2/h19-21,23H,3-18H2,1-2H3/t19-,20+,21+/m1/s1


name: 6H-Dibenzo[b,d]pyran-9-carboxylic acid,6a,7,8,10a-tetrahydro-1-hydroxy-6,6-dimethyl-3-pentyl-
cas: 104874-50-2
chebiid: CHEBI:167808
chemspiderid: 97019
dtxsid: DTXSID8074788
formula: C21H28O4
inchikey: YOVRGSHRZRJTLZ-UHFFFAOYSA-N
norman_susdat_id: NS00010151
pubchem_cid: 107885
smiles: CCCCCc1cc(O)c2C3C=C(CCC3C(C)(C)Oc2c1)C(O)=O
inchi:
InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)


name: Tofenacin hydrochloride
cas: 10488-36-5
formula: C17H21NO.ClH
inchikey: YAXWIYFUVISXRS-UHFFFAOYSA-N
norman_susdat_id: NS00087297
smiles: Cl.CNCCOC(c1ccccc1)c2ccccc2C
inchi:
InChI=1/C17H21NO.ClH/c1-14-8-6-7-11-16(14)17(19-13-12-18-2)15-9-4-3-5-10-15;/h3-11,17-18H,12-13H2,1-2H3;1H


name: MDA-19
cas: 1048973-47-2
chemspiderid: 24689676
formula: C21H23N3O2
inchikey: ZGQHMZCITJHYOW-QOCHGBHMSA-N
norman_susdat_id: NS00016766
pubchem_cid: 25034599
smiles: CCCCCCN1C2=CC=CC=C2C(=NNC(=O)C3=CC=CC=C3)C1=O
inchi:
InChI=1S/C21H23N3O2/c1-2-3-4-10-15-24-18-14-9-8-13-17(18)19(21(24)26)22-23-20(25)16-11-6-5-7-12-16/h5-9,11-14H,2-4,10,15H2,1H3,(H,23,25)/b22-19-


name: AMX penicilloic acid
cas: 1049-84-9
chebiid: CHEBI:60912
chemspiderid: 394178
formula: C16H21N3O6S1
inchikey: LHHKJQFIKHAUIA-MPPDQPJWSA-N
norman_susdat_id: NS00004021
pubchem_cid: 446954
smiles: CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O
inchi:
InChI=1S/C16H21N3O6S/c1-16(2)11(15(24)25)19-13(26-16)10(14(22)23)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,13,19-20H,17H2,1-2H3,(H,18,21)(H,22,23)(H,24,25)/t9-,10+,11+,13-/m1/s1


name: Sodium bis(p-tert-butylphenyl) phosphate
cas: 10491-31-3
formula: C20H27O4P.Na
inchikey: SNAQARSCIHDMGI-UHFFFAOYSA-M
norman_susdat_id: NS00087269
smiles: [Na+].CC(C)(C)c1ccc(OP(=O)([O-])Oc2ccc(cc2)C(C)(C)C)cc1
inchi:
InChI=1/C20H27O4P.Na/c1-19(2,3)15-7-11-17(12-8-15)23-25(21,22)24-18-13-9-16(10-14-18)20(4,5)6;/h7-14H,1-6H3,(H,21,22);/q;+1/p-1


name: 1,1'-[ethylenebis(oxymethylene)]dipyridinium diperchlorate
cas: 10493-34-2
formula: C14H18N2O2.2ClO4
inchikey: PGJHIOADNZXKFI-UHFFFAOYSA-L
norman_susdat_id: NS00087270
smiles: [O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.C(COC[n+]1ccccc1)OC[n+]2ccccc2
inchi:
InChI=1/C14H18N2O2.2ClHO4/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16;2*2-1(3,4)5/h1-10H,11-14H2;2*(H,2,3,4,5)/q+2;;/p-2


name: Tranilast
cas: 104931-56-8
chebiid: CHEBI:77572
dtxsid: DTXSID7023693
formula: C18H17NO5
inchikey: NZHGWWWHIYHZNX-CSKARUKUSA-N
norman_susdat_id: NS00068062
pubchem_cid: 5282230
smiles: COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC
inchi:
InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+


name: Benzamide, N-butyl-2-(4-morpholinylcarbonyl)-
cas: 104958-67-0
chemspiderid: 153320
dtxsid: DTXSID3073769
formula: C16H22N2O3
inchikey: WJWAPPPIOYFZEF-UHFFFAOYSA-N
norman_susdat_id: NS00007839
pubchem_cid: 175991
smiles: CCCCNC(=O)c1ccccc1C(=O)N1CCOCC1
inchi:
InChI=1S/C16H22N2O3/c1-2-3-8-17-15(19)13-6-4-5-7-14(13)16(20)18-9-11-21-12-10-18/h4-7H,2-3,8-12H2,1H3,(H,17,19)


cas: 10496-54-5
dtxsid: DTXSID80890663
formula: C28H31O7P
inchikey: KECMCOBQXBUHIH-UHFFFAOYSA-L
norman_susdat_id: NS00054466
pubchem_cid: 86497
smiles: [Mg+2].O=C1OC(C=2C=CC=CC12)(C3=CC(=C(O)C=C3C)C(C)C)C4=CC(=C(OP(=O)([O-])[O-])C=C4C)C(C)C
name:
Magnesium 4-[3-[4-hydroxy-5-isopropyl-o-tolyl]-1-oxo-3H-isobenzofuran-3-yl]-6-isopropyl-m-tolyl phosphate

inchi:
InChI=1/C28H31O7P.Mg/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(30)34-28)24-14-21(16(3)4)26(12-18(24)6)35-36(31,32)33;/h7-16,29H,1-6H3,(H2,31,32,33);/q;+2/p-2


name: 10-Hydroxy-1-(2-hydroxy-3,4-dimethoxy-6-methylphenyl)decan-1-one
cas: 104966-97-4
chemspiderid: 24582093
dtxsid: DTXSID60511026
formula: C19H30O5
inchikey: WBYOLDFLFONXGS-UHFFFAOYSA-N
norman_susdat_id: NS00011483
pubchem_cid: 12832666
smiles: Cc1cc(c(c(c1C(=O)CCCCCCCCCO)O)OC)OC
inchi:
InChI=1S/C19H30O5/c1-14-13-16(23-2)19(24-3)18(22)17(14)15(21)11-9-7-5-4-6-8-10-12-20/h13,20,22H,4-12H2,1-3H3


name: 3,3-Dichloro-1,1,1-trifluoroacetone hydrate
cas: 1049731-87-4
chemspiderid: 3249
dtxsid: DTXSID10381236
formula: C11H3F21O2
inchikey: XLRTYAMUIGRELS-UHFFFAOYSA-N
norman_susdat_id: NS00011198
pubchem_cid: 17763152
smiles: FC(C(F)(F)C(F)(F)C(F)(F)C(O)O)(F)C(F)(F)C(F)(C(F)(F)C(F)(C(F)(F)C(F)(F)F)F)F
inchi:
InChI=1S/C11H3F21O2/c12-2(13,1(33)34)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32/h1,33-34H


name: Tacrolimus
cas: 104987-11-3
chemspiderid: 393220
dtxsid: DTXSID5046354
formula: C44H69N1O12
inchikey: QJJXYPPXXYFBGM-NYOQZLQMSA-N
norman_susdat_id: NS00008708
pubchem_cid: 6436007
inchi:
InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30?,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1

smiles:
CO[C@@H]1CC(CC[C@H]1O)C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)CC(C)=C[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC


name: Immunomycin
cas: 104987-12-4
chebiid: CHEBI:29582
chemspiderid: 4445297
formula: C43H69N1O12
inchikey: ZDQSOHOQTUFQEM-NURRSENYSA-N
norman_susdat_id: NS00011663
pubchem_cid: 5282071
inchi:
InChI=1S/C43H69NO12/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)44-16-12-11-13-31(44)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)52-7/h18,20,25,27-33,35-39,45-46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35+,36-,37-,38+,39+,43+/m0/s1

smiles:
CC[C@@H]1/C=C(/C[C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC)C)C


name: Fondaparinux
cas: 104993-28-4
chebiid: CHEBI:61033
inchikey: KANJSNBRCNMZMV-ABRZTLGGSA-N
norman_susdat_id: NS00078767
smiles:
S(=O)(=O)(O)OC[C@@H]1[C@H]([C@@H]([C@@H](NS(=O)(=O)O)[C@H](O1)OC)O)O[C@H]1[C@H](OS(=O)(=O)O)[C@H]([C@@H]([C@H](C(=O)O)O1)O[C@@H]1[C@H](NS(=O)(=O)O)[C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O)O)NS(=O)(=O)O)C(=O)O)OS(=O)(=O)O)O


name: Bis(2-ethylbutyl) azelate
cas: 105-03-3
chemspiderid: 60282
dtxsid: DTXSID70146904
formula: C21H40O4
inchikey: HFEFYTCEBRSONX-UHFFFAOYSA-N
norman_susdat_id: NS00023341
pubchem_cid: 66920
smiles: CCC(CC)COC(=O)CCCCCCCC(=O)OCC(CC)CC
inchi:
InChI=1S/C21H40O4/c1-5-18(6-2)16-24-20(22)14-12-10-9-11-13-15-21(23)25-17-19(7-3)8-4/h18-19H,5-17H2,1-4H3


name: 2-Heptadecyl-2-imidazoline
cas: 105-28-2
chemspiderid: 7458
dtxsid: DTXSID0043769
formula: C20H40N2
inchikey: NCVGSSQICKMAIA-UHFFFAOYSA-N
norman_susdat_id: NS00023363
pubchem_cid: 7744
smiles: CCCCCCCCCCCCCCCCCC1=NCCN1
inchi:
InChI=1S/C20H40N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21-18-19-22-20/h2-19H2,1H3,(H,21,22)


name: 9-Octadecenoic acid (9Z)-, 1-methyl-1,2-ethanediyl ester
cas: 105-62-4
chemspiderid: 20143122
dtxsid: DTXSID8026721
formula: C39H72O4
inchikey: UMHYVXGZRGOICM-UHFFFAOYSA-N
norman_susdat_id: NS00005126
pubchem_cid: 101579
smiles: CCCCCCCCC=CCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCC=CCCCCCCCC
inchi:
InChI=1S/C39H72O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(40)42-36-37(3)43-39(41)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,37H,4-17,22-36H2,1-3H3


name: Dioleyl maleate
cas: 105-73-7
formula: C40H72O4
inchikey: KRFDIKFDEHAOAL-GSYQBMALSA-N
norman_susdat_id: NS00041370
pubchem_cid: 20838730
smiles: O=C(OCCCCCCCCC=CCCCCCCCC)C=CC(=O)OCCCCCCCCC=CCCCCCCCC
inchi:
InChI=1/C40H72O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-43-39(41)35-36-40(42)44-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35-36H,3-16,21-34,37-38H2,1-2H3


name: Peroxide, bis(1-oxododecyl)
cas: 105-74-8
chebiid: CHEBI:82479
chemspiderid: 7485
dtxsid: DTXSID1059319
formula: C24H46O4
inchikey: YIVJZNGAASQVEM-UHFFFAOYSA-N
norman_susdat_id: NS00002034
pubchem_cid: 7773
smiles: CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC
inchi:
InChI=1S/C24H46O4/c1-3-5-7-9-11-13-15-17-19-21-23(25)27-28-24(26)22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3


cas: 105-75-9
chemspiderid: 7486
formula: C12H20O4
inchi: InChI=1S/C12H20O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3
inchikey: JBSLOWBPDRZSMB-UHFFFAOYSA-N
norman_susdat_id: NS00073842
pubchem_cid: 7774
smiles: CCCCOC(=O)C=CC(=O)OCCCC
name:
dibutyl fumarate;2-butenedioic acid (2e)-, dibutyl ester;dibutyl (2e)-but-2-enedioate;2-butenedioic acid, (e)-, dibutyl ester;dibutyl fumerate;(2e)-2-butenedioic acid 1,4-dibutyl ester;dibutyl but-2-enedioate;dibutyl fumarate 2-butenedioic acid (2e)-, dibutyl ester dibutyl (2e)-but-2-enedioate 2-butenedioic acid, (e)-, dibutyl ester dibutyl fumerate (2e)-2-butenedioic acid 1,4-dibutyl ester dibutyl but-2-enedioate


name: Didecyl adipate
cas: 105-97-5
chemspiderid: 7495
dtxsid: DTXSID0059328
formula: C26H50O4
inchikey: HCQHIEGYGGJLJU-UHFFFAOYSA-N
norman_susdat_id: NS00013570
pubchem_cid: 7783
smiles: CCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCC
inchi:
InChI=1S/C26H50O4/c1-3-5-7-9-11-13-15-19-23-29-25(27)21-17-18-22-26(28)30-24-20-16-14-12-10-8-6-4-2/h3-24H2,1-2H3


name: O-2-naphthyl methyl-2-naphthylthiocarbamate
cas: 1050-10-8
dtxsid: DTXSID10909292
formula: C22H17NOS
inchikey: PZHBZYPUUCYOIA-UHFFFAOYSA-N
norman_susdat_id: NS00043105
pubchem_cid: 70589
smiles: S=C(OC=1C=CC=2C=CC=CC2C1)N(C=3C=CC=4C=CC=CC4C3)C
inchi:
InChI=1/C22H17NOS/c1-23(20-12-10-16-6-2-4-8-18(16)14-20)22(25)24-21-13-11-17-7-3-5-9-19(17)15-21/h2-15H,1H3


name: Benzilonium bromide
cas: 1050-48-2
dtxsid: DTXSID1057612
formula: C22H28NO3
inchikey: GGMMWVHTLAENAS-UHFFFAOYSA-M
norman_susdat_id: NS00043106
pubchem_cid: 66247
smiles: [Br-].O=C(OC1CC[N+](CC)(CC)C1)C(O)(C=2C=CC=CC2)C=3C=CC=CC3
inchi:
InChI=1/C22H28NO3.BrH/c1-3-23(4-2)16-15-20(17-23)26-21(24)22(25,18-11-7-5-8-12-18)19-13-9-6-10-14-19;/h5-14,20,25H,3-4,15-17H2,1-2H3;1H/q+1;/p-1


name: 8-benzyl-3-(hydroxymethyl)-1-phenyl-1,3,8-triazaspiro[4,5]decan-4-one
cas: 1050-51-7
dtxsid: DTXSID70909293
formula: C21H25N3O2
inchikey: ASEPNUUZQHNDQR-UHFFFAOYSA-N
norman_susdat_id: NS00042664
pubchem_cid: 70591
smiles: O=C1N(CO)CN(C=2C=CC=CC2)C13CCN(CC=4C=CC=CC4)CC3
inchi:
InChI=1/C21H25N3O2/c25-17-23-16-24(19-9-5-2-6-10-19)21(20(23)26)11-13-22(14-12-21)15-18-7-3-1-4-8-18/h1-10,25H,11-17H2


name: Moperone
cas: 1050-79-9
chebiid: CHEBI:135500
chemspiderid: 4100
dtxsid: DTXSID6049062
formula: C22H26F1N1O2
inchikey: AGAHNABIDCTLHW-UHFFFAOYSA-N
norman_susdat_id: NS00005971
pubchem_cid: 4249
smiles: Cc1ccc(cc1)C1(O)CCN(CCCC(=O)c2ccc(F)cc2)CC1
inchi:
InChI=1S/C22H26FNO2/c1-17-4-8-19(9-5-17)22(26)12-15-24(16-13-22)14-2-3-21(25)18-6-10-20(23)11-7-18/h4-11,26H,2-3,12-16H2,1H3


name: Siafluofen
cas: 105024-66-6
chebiid: CHEBI:39393
chemspiderid: 83448
dtxsid: DTXSID4057924
formula: C25H29FO2Si
inchikey: HPYNBECUCCGGPA-UHFFFAOYSA-N
norman_susdat_id: NS00073936
pubchem_cid: 92430
smiles: CCOC1=CC=C(C=C1)[Si](C)(C)CCCC1=CC(OC2=CC=CC=C2)=C(F)C=C1
inchi:
InChI=1S/C25H29FO2Si/c1-4-27-21-13-15-23(16-14-21)29(2,3)18-8-9-20-12-17-24(26)25(19-20)28-22-10-6-5-7-11-22/h5-7,10-17,19H,4,8-9,18H2,1-3H3


cas: 1050477-43-4
chemspiderid: 46087887
formula: C22H20N4O4
inchikey: YUBVPYQJGHKIIA-UHFFFAOYSA-N
norman_susdat_id: NS00008657
pubchem_cid: 68600828
smiles: COc1cc(ccc1C1C(C(=O)OCCC#N)=C(C)Nc2c(C)c[nH]c(=O)c12)C#N
name:
2-cyanoethyl 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-oxo-1,4,5,6-tetrahydro-1,6-naphthyridine-3-carboxylate

inchi:
InChI=1S/C22H20N4O4/c1-12-11-25-21(27)19-18(15-6-5-14(10-24)9-16(15)29-3)17(13(2)26-20(12)19)22(28)30-8-4-7-23/h5-6,9,11,18,26H,4,8H2,1-3H3,(H,25,27)


cas: 1050477-44-5
chemspiderid: 46095822
formula: C24H24N4O4
inchikey: AZFZQYUDLXNVMW-UHFFFAOYSA-N
norman_susdat_id: NS00007990
pubchem_cid: 68600597
smiles: CCOc1ncc(C)c2NC(C)=C(C(c3ccc(cc3OC)C#N)c12)C(=O)OCCC#N
name:
2-cyanoethyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate

inchi:
InChI=1S/C24H24N4O4/c1-5-31-23-21-20(17-8-7-16(12-26)11-18(17)30-4)19(24(29)32-10-6-9-25)15(3)28-22(21)14(2)13-27-23/h7-8,11,13,20,28H,5-6,10H2,1-4H3


name: 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid
cas: 1050477-45-6
chemspiderid: 46099813
formula: C21H21N3O4
inchikey: CTEQWCKBTWAWIH-UHFFFAOYSA-N
norman_susdat_id: NS00002167
pubchem_cid: 59349656
smiles: CCOc1ncc(C)c2NC(C)=C(C(c3ccc(cc3OC)C#N)c12)C(O)=O
inchi:
InChI=1S/C21H21N3O4/c1-5-28-20-18-17(14-7-6-13(9-22)8-15(14)27-4)16(21(25)26)12(3)24-19(18)11(2)10-23-20/h6-8,10,17,24H,5H2,1-4H3,(H,25,26)


name: 4-Oxazolidinone, 3-ethyl-5-[(3-ethyl-2-thiazolidinylidene)ethylidene]-2-thioxo-
cas: 10505-41-6
chemspiderid: 4945504
dtxsid: DTXSID2065098
formula: C12H16N2O2S2
inchikey: GXONTCVUWDZAFL-UHFFFAOYSA-N
norman_susdat_id: NS00023344
pubchem_cid: 165883
smiles: CCN1CCS/C/1=CC=C/1OC(=S)N(CC)C1=O
inchi:
InChI=1S/C12H16N2O2S2/c1-3-13-7-8-18-10(13)6-5-9-11(15)14(4-2)12(17)16-9/h5-6H,3-4,7-8H2,1-2H3/b9-5+,10-6-


cas: 105060-59-1
dtxsid: DTXSID10882894
norman_susdat_id: NS00109276
name:
Poly[oxy(1,1,2,2,3,3-hexafluoro-1,3-propanediyl)], .alpha.-(1,1,2,2,3,3,3-heptafluoropropyl)-.omega.-(1,1,2,2,2-pentafluoroethoxy)-  (n=1-60)


name: Propyl (Z)-docos-13-enoate
cas: 10507-48-9
formula: C25H48O2
inchikey: ZBCJNEVCBQAZRU-QXMHVHEDSA-N
norman_susdat_id: NS00055365
pubchem_cid: 6436372
smiles: O=C(OCCC)CCCCCCCCCCCC=CCCCCCCCC
inchi:
InChI=1/C25H48O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(26)27-24-4-2/h11-12H,3-10,13-24H2,1-2H3


name: Isopropyl (Z)-docos-13-enoate
cas: 10507-50-3
formula: C25H48O2
inchikey: LSVOEQJPCKJJLA-QXMHVHEDSA-N
norman_susdat_id: NS00054449
pubchem_cid: 6436373
smiles: O=C(OC(C)C)CCCCCCCCCCCC=CCCCCCCCC
inchi:
InChI=1/C25H48O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(26)27-24(2)3/h11-12,24H,4-10,13-23H2,1-3H3


name: Acetamide, N-[5-[bis(2-methoxyethyl)amino]-2-[(5-nitro-2,1-benzisothiazol-3-yl)azo]phenyl]-
cas: 105076-77-5
chemspiderid: 30805064
dtxsid: DTXSID6073023
formula: C21H24N6O5S1
inchikey: QBCBEQSWSOZGPB-UHFFFAOYSA-N
norman_susdat_id: NS00003599
pubchem_cid: 13643261
smiles: COCCN(CCOC)c1ccc(N=Nc2snc3ccc(cc23)[N+]([O-])=O)c(NC(C)=O)c1
inchi:
InChI=1S/C21H24N6O5S/c1-14(28)22-20-13-15(26(8-10-31-2)9-11-32-3)4-7-19(20)23-24-21-17-12-16(27(29)30)5-6-18(17)25-33-21/h4-7,12-13H,8-11H2,1-3H3,(H,22,28)


name: Propanamide, 3,3'-thiobis[N-dodecyl-
cas: 10508-00-6
chemspiderid: 74616
dtxsid: DTXSID9065100
formula: C30H60N2O2S1
inchikey: OGZYGXNNROAPTD-UHFFFAOYSA-N
norman_susdat_id: NS00023348
pubchem_cid: 82685
smiles: CCCCCCCCCCCCNC(=O)CCSCCC(=O)NCCCCCCCCCCCC
inchi:
InChI=1S/C30H60N2O2S/c1-3-5-7-9-11-13-15-17-19-21-25-31-29(33)23-27-35-28-24-30(34)32-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3,(H,31,33)(H,32,34)


name: 3,7-diaminobenzo[b]phenoxazinylium acetate
cas: 10510-54-0
dtxsid: DTXSID90909331
formula: C16H13N3O
inchikey: UAYHZCYZNJADKJ-UHFFFAOYSA-N
norman_susdat_id: NS00054450
pubchem_cid: NA
smiles: O=C([O-])C.O1C2=CC(N)=CC=C2[NH2+]C3=CC=4C=CC=C(N)C4C=C13
inchi:
InChI=1/C16H13N3O.C2H4O2/c17-10-4-5-13-15(7-10)20-16-8-11-9(6-14(16)19-13)2-1-3-12(11)18;1-2(3)4/h1-8,19H,17-18H2;1H3,(H,3,4)


name: 5-ethylphenazinium ethyl sulphate
cas: 10510-77-7
dtxsid: DTXSID4065101
formula: C14H13N2
inchikey: VDJKJPMLWJWQIH-UHFFFAOYSA-M
norman_susdat_id: NS00055366
pubchem_cid: 82688
smiles: O=S(=O)([O-])OCC.N=1C=2C=CC=CC2[N+](=C3C=CC=CC13)CC
inchi:
InChI=1/C14H13N2.C2H6O4S/c1-2-16-13-9-5-3-7-11(13)15-12-8-4-6-10-14(12)16;1-2-6-7(3,4)5/h3-10H,2H2,1H3;2H2,1H3,(H,3,4,5)/q+1;/p-1


name: Mometasone
cas: 105102-22-5
chebiid: CHEBI:6970
chemspiderid: 390090
dtxsid: DTXSID10872412
formula: C22H28Cl2O4
inchikey: QLIIKPVHVRXHRI-CXSFZGCWSA-N
norman_susdat_id: NS00001885
pubchem_cid: 441335
smiles: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CCl
inchi:
InChI=1S/C22H28Cl2O4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1


name: Oxyphenonium
cas: 105106-62-5
chebiid: CHEBI:94329
chemspiderid: NA
dtxsid: DTXSID8048571
formula: C21H34N1O3
inchikey: GFRUPHOKLBPHTQ-UHFFFAOYSA-N
norman_susdat_id: NS00015488
pubchem_cid: 5749
smiles: CC[N+](C)(CC)CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O
inchi:
InChI=1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1


name: 2-Pyrrolidinecarboxamide, N-(2-benzoylphenyl)-1-(phenylmethyl)-
cas: 105112-33-2
chemspiderid: 2095913
dtxsid: DTXSID40384710
formula: C25H24N2O2
inchikey: IPSABLMEYFYEHS-UHFFFAOYSA-N
norman_susdat_id: NS00015925
pubchem_cid: 2817619
smiles: C1CC(N(C1)CC2=CC=CC=C2)C(=O)NC3=CC=CC=C3C(=O)C4=CC=CC=C4
inchi:
InChI=1S/C25H24N2O2/c28-24(20-12-5-2-6-13-20)21-14-7-8-15-22(21)26-25(29)23-16-9-17-27(23)18-19-10-3-1-4-11-19/h1-8,10-15,23H,9,16-18H2,(H,26,29)


name: 3,3'-[[3,4-Dihydro-1,1'-biphenyl]-4,4-diylbis(oxy)]dianiline
cas: 105112-76-3
chemspiderid: 24541125
dtxsid: DTXSID70668237
formula: C24H22N2O2
inchikey: HIOSIQSHOMBNDE-UHFFFAOYSA-N
norman_susdat_id: NS00008921
pubchem_cid: 45108217
smiles: Nc1cccc(OC2(CC=C(C=C2)c2ccccc2)Oc2cccc(N)c2)c1
inchi:
InChI=1S/C24H22N2O2/c25-20-8-4-10-22(16-20)27-24(28-23-11-5-9-21(26)17-23)14-12-19(13-15-24)18-6-2-1-3-7-18/h1-14,16-17H,15,25-26H2


name: 4-Nitrophenyl N-((benzyloxy)carbonyl)-L-valinate
cas: 10512-93-3
chemspiderid: 100511
dtxsid: DTXSID30146960
formula: C19H20N2O6
inchikey: GLFONBITBIYJPS-KRWDZBQOSA-N
norman_susdat_id: NS00023350
pubchem_cid: 112124
smiles: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc(cc1)[N+](=O)[O-]
inchi:
InChI=1S/C19H20N2O6/c1-13(2)17(20-19(23)26-12-14-6-4-3-5-7-14)18(22)27-16-10-8-15(9-11-16)21(24)25/h3-11,13,17H,12H2,1-2H3,(H,20,23)/t17-/m0/s1


name: Cabotegravir
cas: 1051375-10-0
chebiid: CHEBI:172944
dtxsid: DTXSID50146982
formula: C19H17F2N3O5
inchikey: WCWSTNLSLKSJPK-LKFCYVNXSA-N
norman_susdat_id: NS00073130
pubchem_cid: 54713659
smiles: C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
inchi:
InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)/t9-,14+/m0/s1


name: Dolutegravir
cas: 1051375-16-6
chemspiderid: 25051637
formula: C20H19F2N3O5
inchikey: RHWKPHLQXYSBKR-UHFFFAOYSA-N
norman_susdat_id: NS00040701
pubchem_cid: 54726191
smiles: CC1CCOC2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
inchi:
InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)


name: 9-Oxoageraphorone
cas: 105181-06-4
chemspiderid: 28425447
formula: C15H22O2
inchikey: CUTPLKRCZNTUMR-UHFFFAOYNA-N
norman_susdat_id: NS00067862
pubchem_cid: 73213927
inchi:
InChI=1S/C15H22O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,8-9,11-12,15H,6-7H2,1-4H3/t9-,11+,12+,15+/m1/s1


name: (Z)-3,7-dimethylocta-2,6-dienyl phenylacetate
cas: 10522-32-4
formula: C18H24O2
inchikey: UXAIJXIHZDZMSK-VBKFSLOCSA-N
norman_susdat_id: NS00087328
smiles: CC(=CCC\C(=C/COC(=O)Cc1ccccc1)\C)C
inchi:
InChI=1/C18H24O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,8,10-12H,7,9,13-14H2,1-3H3


name: 2(3H)-Benzothiazolethione, 3-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-
cas: 105247-17-4
chemspiderid: 153328
dtxsid: DTXSID2073770
formula: C22H27N1O1S2
inchikey: FQQRWOWMCBISBN-UHFFFAOYSA-N
norman_susdat_id: NS00002310
pubchem_cid: 176004
smiles: CC(C)(C)c1cc(Cn2c3ccccc3sc2=S)cc(c1O)C(C)(C)C
inchi:
InChI=1S/C22H27NOS2/c1-21(2,3)15-11-14(12-16(19(15)24)22(4,5)6)13-23-17-9-7-8-10-18(17)26-20(23)25/h7-12,24H,13H2,1-6H3


name: Myristamide MIPA
cas: 10525-14-1
chemspiderid: 100160
dtxsid: DTXSID50867726
formula: C17H35N1O2
inchikey: WGBIOGHOLKYEAM-UHFFFAOYSA-N
norman_susdat_id: NS00013871
pubchem_cid: 111657
smiles: CCCCCCCCCCCCCC(=O)NCC(C)O
inchi:
InChI=1S/C17H35NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18-15-16(2)19/h16,19H,3-15H2,1-2H3,(H,18,20)


name: 25-hydroxycholest-5-en-3ß-yl acetate
cas: 10525-22-1
dtxsid: DTXSID50909397
formula: C29H48O3
inchikey: DSBZSDSUGSYUHV-HSIBUNQISA-N
norman_susdat_id: NS00055417
pubchem_cid: 99469
smiles: O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(O)(C)C)C2(C)CC1)C
inchi:
InChI=1/C29H48O3/c1-19(8-7-15-27(3,4)31)24-11-12-25-23-10-9-21-18-22(32-20(2)30)13-16-28(21,5)26(23)14-17-29(24,25)6/h9,19,22-26,31H,7-8,10-18H2,1-6H3


name: Neopentyl glycol dilaurate
cas: 10525-39-0
chemspiderid: 74631
dtxsid: DTXSID30147033
formula: C29H56O4
inchikey: AICVNPFGQRNUCD-UHFFFAOYSA-N
norman_susdat_id: NS00013884
pubchem_cid: 82701
smiles: CCCCCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCCCCC
inchi:
InChI=1S/C29H56O4/c1-5-7-9-11-13-15-17-19-21-23-27(30)32-25-29(3,4)26-33-28(31)24-22-20-18-16-14-12-10-8-6-2/h5-26H2,1-4H3


name: Benzenamine, 3,3'-[1,3-phenylenebis(oxy)]bis-
cas: 10526-07-5
chemspiderid: 59720
dtxsid: DTXSID4065109
formula: C18H16N2O2
inchikey: DKKYOQYISDAQER-UHFFFAOYSA-N
norman_susdat_id: NS00023361
pubchem_cid: 66342
smiles: Nc1cc(Oc2cc(Oc3cc(N)ccc3)ccc2)ccc1
inchi:
InChI=1S/C18H16N2O2/c19-13-4-1-6-15(10-13)21-17-8-3-9-18(12-17)22-16-7-2-5-14(20)11-16/h1-12H,19-20H2


name: Bis(2-ethylhexyl) 3,3'-thiodipropionate
cas: 10526-15-5
dtxsid: DTXSID60884489
formula: C22H42O4S
inchikey: NKNLSBYMGKTWDT-UHFFFAOYSA-N
norman_susdat_id: NS00054068
pubchem_cid: 112063
smiles: O=C(OCC(CC)CCCC)CCSCCC(=O)OCC(CC)CCCC
inchi:
InChI=1/C22H42O4S/c1-5-9-11-19(7-3)17-25-21(23)13-15-27-16-14-22(24)26-18-20(8-4)12-10-6-2/h19-20H,5-18H2,1-4H3


name: 3-(4-hydroxyphenyl)-1,1,3-trimethylindan-5-ol
cas: 10527-11-4
dtxsid: DTXSID70884490
formula: C18H20O2
inchikey: TUJHKTMBIVIOOV-UHFFFAOYSA-N
norman_susdat_id: NS00055418
pubchem_cid: 112064
smiles: OC1=CC=C(C=C1)C2(C3=CC(O)=CC=C3C(C)(C)C2)C
inchi:
InChI=1/C18H20O2/c1-17(2)11-18(3,12-4-6-13(19)7-5-12)16-10-14(20)8-9-15(16)17/h4-10,19-20H,11H2,1-3H3


name: Adenosine 3',5'-bisphosphate
cas: 1053-73-2
chebiid: CHEBI:17985
dtxsid: DTXSID90862518
formula: C10H15N5O10P2
inchikey: WHTCPDAXWFLDIH-KQYNXXCUSA-N
norman_susdat_id: NS00069864
pubchem_cid: 159296
smiles: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O
inchi:
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1


cas: 105318-28-3
chemspiderid: 8285314
formula: C16H18Cl1N1O5S1
inchikey: ISAYZZOEKGGMMA-UHFFFAOYSA-N
norman_susdat_id: NS00003993
pubchem_cid: NA
smiles: CC(O)C1C(C(C)C(=O)Sc2ccc(Cl)cc2)N(CC(O)=O)C1=O
name:
(2S,3S)-2-[(1R)-2-[(4-chlorophenyl)thio]-1-methyl-2-oxoethyl]-3-[(1R)-1-hydroxyethyl]-4-oxo-1-azetidineacetic acid

inchi:
InChI=1S/C16H18ClNO5S/c1-8(16(23)24-11-5-3-10(17)4-6-11)14-13(9(2)19)15(22)18(14)7-12(20)21/h3-6,8-9,13-14,19H,7H2,1-2H3,(H,20,21)


name: Tetrabutylammonium acetate
cas: 10534-59-5
formula: C16H36N.C2H3O2
inchikey: MCZDHTKJGDCTAE-UHFFFAOYSA-M
norman_susdat_id: NS00087045
smiles: CCCC[N+](CCCC)(CCCC)CCCC.CC(=O)[O-]
inchi:
InChI=1/C16H36N.C2H4O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2(3)4/h5-16H2,1-4H3;1H3,(H,3,4)/q+1;/p-1


name: Sodium 7-benzamido-4-hydroxynaphthalene-2-sulphonate
cas: 10534-92-6
formula: C17H13NO5S.Na
inchikey: KGBXWJYGPYGDEG-UHFFFAOYSA-M
norman_susdat_id: NS00087862
smiles: [Na+].Oc1cc(cc2cc(NC(=O)c3ccccc3)ccc12)S(=O)(=O)[O-]
inchi:
InChI=1/C17H13NO5S.Na/c19-16-10-14(24(21,22)23)9-12-8-13(6-7-15(12)16)18-17(20)11-4-2-1-3-5-11;/h1-10,19H,(H,18,20)(H,21,22,23);/q;+1/p-1


name: 2-methyl-2-[[(1-oxononyl)oxy]methyl]propane-1,3-diyl dinonan-1-oate
cas: 10535-50-9
dtxsid: DTXSID10909459
formula: C32H60O6
inchikey: JMYBRXSQFQZFFB-UHFFFAOYSA-N
norman_susdat_id: NS00054513
pubchem_cid: 82710
smiles: O=C(OCC(C)(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)CCCCCCCC
inchi:
InChI=1/C32H60O6/c1-5-8-11-14-17-20-23-29(33)36-26-32(4,27-37-30(34)24-21-18-15-12-9-6-2)28-38-31(35)25-22-19-16-13-10-7-3/h5-28H2,1-4H3


name: C13, 6 EO Carboxymethylated acid
cas: 105365-63-7
chemspiderid: 28717596
dtxsid: DTXSID30730747
formula: C25H50O8
inchikey: VGWVJEFGGPSRLX-UHFFFAOYSA-N
norman_susdat_id: NS00095099
pubchem_cid: 58975663
smiles: O=C(O)COCCOCCOCCOCCOCCOCCCCCCCCCCCCC
inchi:
InChI=1S/C25H50O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-28-14-15-29-16-17-30-18-19-31-20-21-32-22-23-33-24-25(26)27/h2-24H2,1H3,(H,26,27)


name: C14, 6 EO Carboxymethylated acid
cas: 105365-64-8
chemspiderid: 28717597
dtxsid: DTXSID80761743
formula: C26H52O8
inchikey: BQMHQTFLOAKCIW-UHFFFAOYSA-N
norman_susdat_id: NS00095103
pubchem_cid: 71333493
smiles: O=C(O)COCCOCCOCCOCCOCCOCCCCCCCCCCCCCC
inchi:
InChI=1S/C26H52O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-29-15-16-30-17-18-31-19-20-32-21-22-33-23-24-34-25-26(27)28/h2-25H2,1H3,(H,27,28)


name: Sodium hydrogen sulphonatopalmitate
cas: 10538-20-2
formula: C16H32O5S.Na
inchikey: WWJAQYAUWBSHAP-UHFFFAOYSA-L
norman_susdat_id: NS00087863
smiles: [Na+].CCCCCCCCCCCCCCC(C(=O)[O-])S(=O)(=O)[O-]
inchi:
InChI=1/C16H32O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16(17)18)22(19,20)21;/h15H,2-14H2,1H3,(H,17,18)(H,19,20,21);/q;+1/p-2


name: 3,7-Bis(1,1,3,3-tetramethylbutyl)-10H-phenothiazine
cas: 10538-33-7
chemspiderid: 74643
dtxsid: DTXSID20147103
formula: C28H41N1S1
inchikey: VZXJHQBFMJESBV-UHFFFAOYSA-N
norman_susdat_id: NS00023371
pubchem_cid: 82713
smiles: CC(C)(C)CC(C)(C)c1cc2c(Nc3c(S2)cc(cc3)C(C)(C)CC(C)(C)C)cc1
inchi:
InChI=1S/C28H41NS/c1-25(2,3)17-27(7,8)19-11-13-21-23(15-19)30-24-16-20(12-14-22(24)29-21)28(9,10)18-26(4,5)6/h11-16,29H,17-18H2,1-10H3


name: Methyl 12a-hydroxy-3-oxo-5ß-cholan-24-oate
cas: 10538-58-6
dtxsid: DTXSID80909481
formula: C25H40O4
inchikey: LOJPGRHPJBGMMF-CNZSLQMUSA-N
norman_susdat_id: NS00052302
pubchem_cid: 114579
smiles: O=C(OC)CCC(C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CC(O)C12C
inchi:
InChI=1/C25H40O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-16,18-22,27H,5-14H2,1-4H3


name: Moxaverine
cas: 10539-19-2
chebiid: CHEBI:135307
chemspiderid: 64045
dtxsid: DTXSID6057613
formula: C20H21N1O2
inchikey: MYCMTMIGRXJNSO-UHFFFAOYSA-N
norman_susdat_id: NS00003727
pubchem_cid: 70882
smiles: CCc1cc2cc(OC)c(OC)cc2c(Cc2ccccc2)n1
inchi:
InChI=1S/C20H21NO2/c1-4-16-11-15-12-19(22-2)20(23-3)13-17(15)18(21-16)10-14-8-6-5-7-9-14/h5-9,11-13H,4,10H2,1-3H3


name: 1H-Pyrrole-2,5-dione, 1,1'-[methylenebis(2-ethyl-6-methyl-4,1-phenylene)]bis-
cas: 105391-33-1
chemspiderid: 9125524
dtxsid: DTXSID6073027
formula: C27H26N2O4
inchikey: YNSSPVZNXLACMW-UHFFFAOYSA-N
norman_susdat_id: NS00021473
pubchem_cid: 10950302
smiles: CCC1=CC(CC2=CC(C)=C(N3C(=O)C=CC3=O)C(CC)=C2)=CC(C)=C1N1C(=O)C=CC1=O
inchi:
InChI=1S/C27H26N2O4/c1-5-20-14-18(11-16(3)26(20)28-22(30)7-8-23(28)31)13-19-12-17(4)27(21(6-2)15-19)29-24(32)9-10-25(29)33/h7-12,14-15H,5-6,13H2,1-4H3


name: 3-ethyl-2-[2-[(3-ethyl-3H-benzoxazol-2-ylidene)methyl]but-1-enyl]benzoxazolium iodide
cas: 1054-00-8
dtxsid: DTXSID30909512
formula: C23H25N2O2
inchikey: HHGMBQLZDCLPTL-UHFFFAOYSA-M
norman_susdat_id: NS00042687
pubchem_cid: NA
smiles: [I-].O1C=2C=CC=CC2N(C1=CC(=CC=3OC=4C=CC=CC4[N+]3CC)CC)CC
inchi:
InChI=1/C23H25N2O2.HI/c1-4-17(15-22-24(5-2)18-11-7-9-13-20(18)26-22)16-23-25(6-3)19-12-8-10-14-21(19)27-23;/h7-16H,4-6H2,1-3H3;1H/q+1;/p-1


name: Tamoxifen
cas: 10540-29-1
chebiid: CHEBI:41774
chemspiderid: 2015313
dtxsid: DTXSID1034187
formula: C26H29N1O1
inchikey: NKANXQFJJICGDU-QPLCGJKRSA-N
norman_susdat_id: NS00010353
pubchem_cid: 2733526
smiles: CC/C(=C(c1ccccc1)/c2ccc(cc2)OCCN(C)C)/c3ccccc3
inchi:
InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-


name: 3-(Perfluoro-5-methylhexyl)-1,2-propanediol 1-(dihydrogen phosphate)
cas: 105416-14-6
dtxsid: DTXSID40893317
formula: C10H8F15O5P
inchikey: FLTAYQUFCBSJOH-UHFFFAOYSA-N
norman_susdat_id: NS00110333
smiles: OC(COP(O)(O)=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
inchi:
InChI=1/C10H8F15O5P/c11-4(12,1-3(26)2-30-31(27,28)29)6(14,15)8(18,19)7(16,17)5(13,9(20,21)22)10(23,24)25/h3,26H,1-2H2,(H2,27,28,29)


name: Imidazo[4,5-d]imidazole-2,5(1H,3H)-dione, 1,3,4,6-tetraacetyltetrahydro-
cas: 10543-60-9
chemspiderid: 74647
dtxsid: DTXSID3065118
formula: C12H14N4O6
inchikey: KIHGYZTVBURVBA-UHFFFAOYSA-N
norman_susdat_id: NS00023376
pubchem_cid: 82717
smiles: CC(=O)N1C2C(N(C(=O)C)C1=O)N(C(=O)C)C(=O)N2C(=O)C
inchi:
InChI=1S/C12H14N4O6/c1-5(17)13-9-10(15(7(3)19)11(13)21)16(8(4)20)12(22)14(9)6(2)18/h9-10H,1-4H3/t9-,10-


cas: 1054448-65-5
inchikey: UFSGGQJLCYDOQD-UHFFFAOYSA-N
norman_susdat_id: NS00078069
name:
Diammonium 5-(hexylsulfonyl)-2-{[3-methyl-2,7-dioxo-1-(3-sulfonatobenzoyl)-2,7-dihydro-3H-naphtho[1,2,3-de]quinolin-6-yl]amino}benzenesulfonate

smiles:
C(CCCCC)S(=O)(=O)C=1C=CC(=C(C1)S(=O)(=O)[O-])NC1=C2C=3C(=C(C(N(C3C=C1)C)=O)C(C1=CC(=CC=C1)S(=O)(=O)[O-])=O)C1=CC=CC=C1C2=O.[NH4+].[NH4+]


name: Risedronic acid
cas: 105462-24-6
chebiid: CHEBI:8869
chemspiderid: 5055
dtxsid: DTXSID2023563
formula: C7H11N1O7P2
inchikey: IIDJRNMFWXDHID-UHFFFAOYSA-N
norman_susdat_id: NS00001842
pubchem_cid: NA
smiles: OC(Cc1cccnc1)(P(O)(O)=O)P(O)(O)=O
inchi:
InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)


name: Perfluoro-5,5'-bis(trifluoromethyl)-1,1'-bicyclohexyl
cas: 105462-77-9
dtxsid: DTXSID80893316
formula: C14F26
inchikey: FDFOVWJGNPGGIZ-UHFFFAOYSA-N
norman_susdat_id: NS00111699
smiles: FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C1(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C1(F)F
inchi:
InChI=1/C14F26/c15-1(5(19,20)3(17,13(35,36)37)9(27,28)11(31,32)7(1,23)24)2(16)6(21,22)4(18,14(38,39)40)10(29,30)12(33,34)8(2,25)26


name: N,N'-bis(7-chloro-4-quinolyl)-a,a'-dimethylpiperazine-1,4-diethylamine
cas: 10547-40-7
dtxsid: DTXSID70909556
formula: C28H32Cl2N6
inchikey: UBZRQVAGRBEYDI-UHFFFAOYSA-N
norman_susdat_id: NS00051972
pubchem_cid: 82718
smiles: ClC=1C=CC=2C(=NC=CC2NC(N3CCN(CC3)C(NC=4C=CN=C5C=C(Cl)C=CC54)(C)C)(C)C)C1
inchi:
InChI=1/C28H32Cl2N6/c1-27(2,33-23-9-11-31-25-17-19(29)5-7-21(23)25)35-13-15-36(16-14-35)28(3,4)34-24-10-12-32-26-18-20(30)6-8-22(24)26/h5-12,17-18H,13-16H2,1-4H3,(H,31,33)(H,32,34)


name: 9,11ß-dichloro-17,21-dihydroxy-16a-methylpregna-1,4-diene-3,20-dione 17,21-di(butyrate)
cas: 10549-91-4
dtxsid: DTXSID80909562
formula: C30H40Cl2O6
inchikey: HUXCOHMTWUSXGY-GAPIFECDSA-N
norman_susdat_id: NS00052395
pubchem_cid: 68655
smiles: O=C1C=CC2(C(=C1)CCC3C4CC(C)C(OC(=O)CCC)(C(=O)COC(=O)CCC)C4(C)CC(Cl)C32Cl)C
inchi:
InChI=1/C30H40Cl2O6/c1-6-8-25(35)37-17-24(34)30(38-26(36)9-7-2)18(3)14-22-21-11-10-19-15-20(33)12-13-27(19,4)29(21,32)23(31)16-28(22,30)5/h12-13,15,18,21-23H,6-11,14,16-17H2,1-5H3


name: N,N-dibutyl-4-(hexyloxy)naphthalene-1-carboximidamide hydrochloride
cas: 1055-55-6
dtxsid: DTXSID7046837
formula: C25H38N2O
inchikey: PBYJDHRFPFHVKZ-UHFFFAOYSA-N
norman_susdat_id: NS00043107
pubchem_cid: 13986
smiles: Cl.N=C(C1=CC=C(OCCCCCC)C=2C=CC=CC21)N(CCCC)CCCC
inchi:
InChI=1/C25H38N2O.ClH/c1-4-7-10-13-20-28-24-17-16-23(21-14-11-12-15-22(21)24)25(26)27(18-8-5-2)19-9-6-3;/h11-12,14-17,26H,4-10,13,18-20H2,1-3H3;1H


name: 1,4-Benzenediol, 2,5-dioctyl-
cas: 10551-36-7
chemspiderid: 74653
dtxsid: DTXSID7065122
formula: C22H38O2
inchikey: QVLXDGDLLZYJAM-UHFFFAOYSA-N
norman_susdat_id: NS00023381
pubchem_cid: 82723
smiles: CCCCCCCCc1cc(O)c(CCCCCCCC)cc1O
inchi:
InChI=1S/C22H38O2/c1-3-5-7-9-11-13-15-19-17-22(24)20(18-21(19)23)16-14-12-10-8-6-4-2/h17-18,23-24H,3-16H2,1-2H3


name: 4-hydroxy-3-(2-pyridylazo)naphthalenesulphonic acid
cas: 10558-11-9
formula: C15H11N3O4S
inchikey: XXJXWDMBBICRAW-UHFFFAOYSA-N
norman_susdat_id: NS00052303
pubchem_cid: 82725
smiles: O=S(=O)(O)C1=CC(N=NC2=NC=CC=C2)=C(O)C=3C=CC=CC31
inchi:
InChI=1/C15H11N3O4S/c19-15-11-6-2-1-5-10(11)13(23(20,21)22)9-12(15)17-18-14-7-3-4-8-16-14/h1-9,19H,(H,20,21,22)


name: Amuvatinib
cas: 1055986-67-8
chebiid: CHEBI:91389
dtxsid: DTXSID50234176
formula: C23H21N5O3S
inchikey: FOFDIMHVKGYHRU-UHFFFAOYSA-N
norman_susdat_id: NS00072135
pubchem_cid: 11282283
smiles: S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1
inchi:
InChI=1S/C23H21N5O3S/c32-23(24-12-15-5-6-18-19(11-15)30-14-29-18)28-9-7-27(8-10-28)22-21-20(25-13-26-22)16-3-1-2-4-17(16)31-21/h1-6,11,13H,7-10,12,14H2,(H,24,32)


name: PF-03715455
cas: 1056164-52-3
dtxsid: DTXSID70147214
formula: C35H34ClN7O3S2
inchikey: VGEXRDWWPSGZDH-UHFFFAOYSA-N
norman_susdat_id: NS00072990
pubchem_cid: 11714580
smiles: CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4ccccc4SCCO)n3c2)n(-c2ccc(O)c(Cl)c2)n1
inchi:
InChI=1S/C35H34ClN7O3S2/c1-35(2,3)30-19-32(43(41-30)23-12-14-27(45)26(36)18-23)38-34(46)37-20-22-8-4-6-10-28(22)48-24-13-15-31-39-40-33(42(31)21-24)25-9-5-7-11-29(25)47-17-16-44/h4-15,18-19,21,44-45H,16-17,20H2,1-3H3,(H2,37,38,46)


name: Felodipine
cas: 105618-03-9
dtxsid: DTXSID00359121
formula: C18H19Cl2NO4
inchikey: RZTAMFZIAATZDJ-HNNXBMFYSA-N
norman_susdat_id: NS00098902
pubchem_cid: 941699
smiles: CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl
inchi:
InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3/t15-/m0/s1


name: Norbinaltorphimine
cas: 105618-26-6
chebiid: CHEBI:81529
dtxsid: DTXSID90897163
formula: C40H43N3O6
inchikey: APSUXPSYBJVPPS-YAUKWVCOSA-N
norman_susdat_id: NS00075557
inchi:
InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1

smiles:
OC1=CC=C2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](OC1=C24)C1=C(C[C@@]35O)C2=C(N1)[C@@H]1OC3=C4C(C[C@H]5N(CC6CC6)CC[C@@]14[C@@]5(O)C2)=CC=C3O


name: 5HPP-33
cas: 105624-86-0
chemspiderid: 9898424
dtxsid: DTXSID1046970
formula: C20H21N1O3
inchikey: LAKWINYVWJPHQW-UHFFFAOYSA-N
norman_susdat_id: NS00015606
pubchem_cid: 11723708
smiles: CC(C)C1=C(C(=CC=C1)C(C)C)N2C(=O)C3=C(C2=O)C=C(C=C3)O
inchi:
InChI=1S/C20H21NO3/c1-11(2)14-6-5-7-15(12(3)4)18(14)21-19(23)16-9-8-13(22)10-17(16)20(21)24/h5-12,22H,1-4H3


name: Hydroxyfasudil
cas: 105628-72-6
dtxsid: DTXSID00147222
formula: C14H17N3O3S
inchikey: ZAVGJDAFCZAWSZ-UHFFFAOYSA-N
norman_susdat_id: NS00071000
pubchem_cid: 3064778
smiles: O=c1[nH]ccc2c(S(=O)(=O)N3CCCNCC3)cccc12
inchi:
InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18)


cas: 105656-63-1
dtxsid: DTXSID10882930
norman_susdat_id: NS00109280
name:
1-Butene, 4-bromo-3,3,4,4-tetrafluoro-, polymer with ethene, 1,1,2,2-tetrafluoroethene and 1,1,2-trifluoro-2-(trifluoromethoxy)ethene


name: Sodium 4-[4-[(2-chlorophenyl)azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonate
cas: 10566-47-9
formula: C16H13ClN4O4S
inchikey: RTWXHJDIGCQZPU-UHFFFAOYSA-M
norman_susdat_id: NS00051991
pubchem_cid: 86031
smiles: [Na+].O=C1N(N=C(C)C1N=NC=2C=CC=CC2Cl)C3=CC=C(C=C3)S(=O)(=O)[O-]
inchi:
InChI=1/C16H13ClN4O4S.Na/c1-10-15(19-18-14-5-3-2-4-13(14)17)16(22)21(20-10)11-6-8-12(9-7-11)26(23,24)25;/h2-9,15H,1H3,(H,23,24,25);/q;+1/p-1


name: Cyt-387
cas: 1056634-68-4
chebiid: CHEBI:91407
formula: C23H22N6O2
inchikey: ZVHNDZWQTBEVRY-UHFFFAOYSA-N
norman_susdat_id: NS00072547
pubchem_cid: 25062766
smiles: N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
inchi:
InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)


name: 5-oxo-1-phenyl-2-thioxoimidazolidine-4-propionamide
cas: 10567-86-9
formula: C12H13N3O2S
inchikey: UNCINZHSIAEDPO-UHFFFAOYSA-N
norman_susdat_id: NS00053261
pubchem_cid: NA
smiles: O=C(N)CCC1NC(=S)N(C=2C=CC=CC2)C1=O
inchi:
InChI=1/C12H13N3O2S/c13-10(16)7-6-9-11(17)15(12(18)14-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,16)(H,14,18)


name: Dihydrotestosterone benzoate
cas: 1057-07-4
chebiid: CHEBI:34979
chemspiderid: 13379
dtxsid: DTXSID0036502
formula: C26H34O3
inchikey: ZGDZDAPCWHIIKB-LVYWIKMTSA-N
norman_susdat_id: NS00023387
pubchem_cid: 13987
smiles: C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1
inchi:
InChI=1S/C26H34O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-7,18,20-23H,8-16H2,1-2H3/t18-,20-,21-,22-,23-,25-,26-/m0/s1


name: 10-[3-(dimethylammonio)-2-methylpropyl]-2-(methylthio)-10H-phenothiazinium maleate
cas: 1057-84-7
formula: C19H24N2S2.C4H4O4
inchikey: RWHQUYWVERCNEK-BTJKTKAUSA-N
norman_susdat_id: NS00079707
smiles: CSc1ccc2Sc3ccccc3[NH+](CC(C)C[NH+](C)C)c2c1.[O-]C(=O)\C=C/C(=O)[O-]
inchi:
InChI=1/C19H24N2S2.C4H4O4/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21;5-3(6)1-2-4(7)8/h5-11,14H,12-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)


name: 4'-fluoro-4-[4-(o-methoxyphenyl)piperazin-1-yl]butyrophenone dihydrogen phosphate
cas: 1057-86-9
formula: C21H25FN2O2.H3O4P
inchikey: ZOJCVJVTZBRZQU-UHFFFAOYSA-N
norman_susdat_id: NS00079990
smiles: OP(O)(=O)O.Fc1ccc(cc1)C(=O)CCCN2CCN(CC2)c3ccccc3OC
inchi:
InChI=1/C21H25FN2O2.H3O4P/c1-26-21-7-3-2-5-19(21)24-15-13-23(14-16-24)12-4-6-20(25)17-8-10-18(22)11-9-17;1-5(2,3)4/h2-3,5,7-11H,4,6,12-16H2,1H3;(H3,1,2,3,4)


name: 1-[(1-methylethyl)amino]-4-[(4-methylphenyl)amino]anthraquinone
cas: 10572-60-8
dtxsid: DTXSID10884494
formula: C24H22N2O2
inchikey: NCZARQFBEZFMSZ-UHFFFAOYSA-N
norman_susdat_id: NS00053263
pubchem_cid: 82732
smiles: O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NC4=CC=C(C=C4)C)C13)NC(C)C
inchi:
InChI=1/C24H22N2O2/c1-14(2)25-19-12-13-20(26-16-10-8-15(3)9-11-16)22-21(19)23(27)17-6-4-5-7-18(17)24(22)28/h4-14,25-26H,1-3H3


name: SNS 314
cas: 1057249-41-8
chebiid: CHEBI:94720
dtxsid: DTXSID20147269
formula: C18H15ClN6OS2
inchikey: FAYAUAZLLLJJGH-UHFFFAOYSA-N
norman_susdat_id: NS00072442
pubchem_cid: 24995524
smiles: O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
inchi:
InChI=1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26)


name: 3a-hydroxy-6-oxo-5a-cholan-24-oic acid
cas: 10573-17-8
chebiid: CHEBI:166720
formula: C24H38O4
inchikey: JWZBXKZZDYMDCJ-NYGMMZBPSA-N
norman_susdat_id: NS00052396
pubchem_cid: 114580
smiles: O=C(O)CCC(C)C1CCC2C3CC(=O)C4CC(O)CCC4(C)C3CCC12C
inchi:
InChI=1/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)


name: (Z)-N-isopropyl-9-octadecenamide
cas: 10574-01-3
dtxsid: DTXSID70884495
formula: C21H41NO
inchikey: FJMNGVBYKSEJNP-QXMHVHEDSA-N
norman_susdat_id: NS00053264
pubchem_cid: 6436377
smiles: O=C(NC(C)C)CCCCCCCC=CCCCCCCCC
inchi:
InChI=1/C21H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)22-20(2)3/h11-12,20H,4-10,13-19H2,1-3H3,(H,22,23)


name: Pyrimidifen
cas: 105779-78-0
chebiid: CHEBI:38604
chemspiderid: 4953620
dtxsid: DTXSID9057925
formula: C20H28Cl1N3O2
inchikey: ITKAIUGKVKDENI-UHFFFAOYSA-N
norman_susdat_id: NS00015287
pubchem_cid: 6451139
smiles: CCC1=C(C(=NC=N1)NCCOC2=C(C(=C(C=C2)CCOCC)C)C)Cl
inchi:
InChI=1S/C20H28ClN3O2/c1-5-17-19(21)20(24-13-23-17)22-10-12-26-18-8-7-16(9-11-25-6-2)14(3)15(18)4/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,23,24)


name: Dioleoyl phthalate
cas: 10578-33-3
formula: C44H70O6
inchikey: RQMMKFZTHAGWGU-CLFAGFIQSA-N
norman_susdat_id: NS00053311
pubchem_cid: 53436530
smiles: O=C(OC(=O)CCCCCCCC=CCCCCCCCC)C=1C=CC=CC1C(=O)OC(=O)CCCCCCCC=CCCCCCCCC
inchi:
InChI=1/C44H70O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-41(45)49-43(47)39-35-33-34-36-40(39)44(48)50-42(46)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,33-36H,3-16,21-32,37-38H2,1-2H3


name: Benzoic acid, octadecyl ester
cas: 10578-34-4
chemspiderid: 74665
dtxsid: DTXSID1065130
formula: C25H42O2
inchikey: KPWVFNOPNOTYNJ-UHFFFAOYSA-N
norman_susdat_id: NS00014122
pubchem_cid: 82737
smiles: CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1
inchi:
InChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-25(26)24-21-18-17-19-22-24/h17-19,21-22H,2-16,20,23H2,1H3


name: Tris[2-(dodecylthio)ethyl] phosphite
cas: 10578-66-2
dtxsid: DTXSID50909731
formula: C42H87O3PS3
inchikey: CIJUENFMTAFPEU-UHFFFAOYSA-N
norman_susdat_id: NS00052350
pubchem_cid: 82738
smiles: O(P(OCCSCCCCCCCCCCCC)OCCSCCCCCCCCCCCC)CCSCCCCCCCCCCCC
inchi:
InChI=1/C42H87O3PS3/c1-4-7-10-13-16-19-22-25-28-31-37-47-40-34-43-46(44-35-41-48-38-32-29-26-23-20-17-14-11-8-5-2)45-36-42-49-39-33-30-27-24-21-18-15-12-9-6-3/h4-42H2,1-3H3


name: Disodium 3-(5-chloro-2-hydroxyphenylazo)-4,5-dihydroxynaphthalene-2,7-disulphonate
cas: 1058-92-0
dtxsid: DTXSID20889359
formula: C16H11ClN2O9S2
inchikey: LNXMADNIUWFTPP-UHFFFAOYSA-L
norman_susdat_id: NS00042251
pubchem_cid: 13992
smiles: [Na+].[Na+].O=S(=O)([O-])C=1C=C(O)C2=C(O)C(N=NC3=CC(Cl)=CC=C3O)=C(C=C2C1)S(=O)(=O)[O-]
inchi:
InChI=1/C16H11ClN2O9S2.2Na/c17-8-1-2-11(20)10(5-8)18-19-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-12(21)14(7)16(15)22;;/h1-6,20-22H,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2


name: Picryl sulfone
cas: 10580-80-0
chemspiderid: 74667
dtxsid: DTXSID6065131
formula: C12H4N6O14S1
inchikey: LBSKWFDEDNVDAU-UHFFFAOYSA-N
norman_susdat_id: NS00023391
pubchem_cid: 82740
inchi:
InChI=1S/C12H4N6O14S/c19-13(20)5-1-7(15(23)24)11(8(2-5)16(25)26)33(31,32)12-9(17(27)28)3-6(14(21)22)4-10(12)18(29)30/h1-4H

smiles:
[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])S(=O)(=O)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]


name: Octyl phenyl hydrogen phosphate
cas: 10581-14-3
dtxsid: DTXSID70147355
formula: C14H23O4P
inchikey: SDWUQIDETLBAIU-UHFFFAOYSA-N
norman_susdat_id: NS00053312
pubchem_cid: 82742
smiles: O=P(O)(OC=1C=CC=CC1)OCCCCCCCC
inchi:
InChI=1/C14H23O4P/c1-2-3-4-5-6-10-13-17-19(15,16)18-14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3,(H,15,16)


name: (-)-trans-4-(4'-fluorophenyl)-3-hydroxymethyl-N-methylpiperidine
cas: 105812-81-5
chemspiderid: 5379847
formula: C13H18F1N1O1
inchikey: CXRHUYYZISIIMT-AAEUAGOBSA-O
norman_susdat_id: NS00003739
pubchem_cid: 7016838
smiles: C[NH+]1CC[C@H]([C@H](CO)C1)c1ccc(F)cc1
inchi:
InChI=1S/C13H18FNO/c1-15-7-6-13(11(8-15)9-16)10-2-4-12(14)5-3-10/h2-5,11,13,16H,6-9H2,1H3/p+1/t11-,13-/m0/s1


name: Lucitanib
cas: 1058137-23-7
chebiid: CHEBI:65209
dtxsid: DTXSID30147356
formula: C26H25N3O4
inchikey: CUDVHEFYRIWYQD-UHFFFAOYSA-N
norman_susdat_id: NS00072983
pubchem_cid: 25031915
smiles: CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12
inchi:
InChI=1S/C26H25N3O4/c1-28-25(30)19-5-3-4-16-12-17(6-7-18(16)19)33-22-8-11-29-21-14-24(23(31-2)13-20(21)22)32-15-26(27)9-10-26/h3-8,11-14H,9-10,15,27H2,1-2H3,(H,28,30)


name: Nateglinide
cas: 105816-04-4
chebiid: CHEBI:31897
chemspiderid: 10482084
dtxsid: DTXSID9040687
formula: C19H27N1O3
inchikey: OELFLUMRDSZNSF-BRWVUGGUSA-N
norman_susdat_id: NS00000602
pubchem_cid: NA
smiles: CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)CC2=CC=CC=C2)C
inchi:
InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1


name: 17-ß-hydroxy-4,5-secooestrane-3,5-dione
cas: 10582-48-6
dtxsid: DTXSID70909753
formula: C18H28O3
inchikey: IUVFRVBMKOCTCP-LYBAARLVSA-N
norman_susdat_id: NS00053314
pubchem_cid: 21119233
smiles: O=C(C)CCC1C(=O)CCC2C1CCC3(C)C(O)CCC23
inchi:
InChI=1/C18H28O3/c1-11(19)3-4-14-12-9-10-18(2)15(6-8-17(18)21)13(12)5-7-16(14)20/h12-15,17,21H,3-10H2,1-2H3


name: 2-ethylhexyl 4,4-dibutyl-10-ethyl-7-oxo-8-oxa-3,5-dithia-4-stannatetradecanoate
cas: 10584-98-2
dtxsid: DTXSID0029719
formula: C28H56O4S2Sn
inchikey: PRIUALOJYOZZOJ-UHFFFAOYSA-L
norman_susdat_id: NS00052351
pubchem_cid: NA
smiles: O=C(OCC(CC)CCCC)CS[Sn](SCC(=O)OCC(CC)CCCC)(CCCC)CCCC
inchi:
InChI=1/2C10H20O2S.2C4H9.Sn/c2*1-3-5-6-9(4-2)7-12-10(11)8-13;2*1-3-4-2;/h2*9,13H,3-8H2,1-2H3;2*1,3-4H2,2H3;/q;;;;+2/p-2/rC28H56O4S2Sn/c1-7-13-17-25(11-5)21-31-27(29)23-33-35(19-15-9-3,20-16-10-4)34-24-28(30)32-22-26(12-6)18-14-8-2/h25-26H,7-24H2,1-6H3


name: 4,4'-bis[(4,6-diamino-1,3,5-triazin-2-yl)amino]stilbene-2,2'-disulphonic acid
cas: 10586-07-9
formula: C20H20N12O6S2
inchikey: PHXYKRIGWBYQSI-OWOJBTEDSA-N
norman_susdat_id: NS00086385
smiles: Nc1nc(N)nc(Nc2ccc(\C=C\c3ccc(Nc4nc(N)nc(N)n4)cc3S(=O)(=O)O)c(c2)S(=O)(=O)O)n1
inchi:
InChI=1/C20H20N12O6S2/c21-15-27-16(22)30-19(29-15)25-11-5-3-9(13(7-11)39(33,34)35)1-2-10-4-6-12(8-14(10)40(36,37)38)26-20-31-17(23)28-18(24)32-20/h1-8H,(H,33,34,35)(H,36,37,38)(H5,21,22,25,27,29,30)(H5,23,24,26,28,31,32)


name: 5-[5-(Chloroacetyl)-2-ethoxyphenyl]-1-methyl-3-propyl-1,4-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one
cas: 1058653-74-9
chemspiderid: 29738257
dtxsid: DTXSID20747329
formula: C19H21Cl1N4O3
inchikey: UOJGGFDIPKRVTP-UHFFFAOYSA-N
norman_susdat_id: NS00014969
pubchem_cid: 71314725
smiles: CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)C(=O)CCl)C
inchi:
InChI=1S/C19H21ClN4O3/c1-4-6-13-16-17(24(3)23-13)19(26)22-18(21-16)12-9-11(14(25)10-20)7-8-15(12)27-5-2/h7-9H,4-6,10H2,1-3H3,(H,21,22,26)


name: Sotrastaurin
cas: 1058706-32-3
chebiid: CHEBI:90531
dtxsid: DTXSID70915192
formula: C25H22N6O2
inchikey: OAVGBZOFDPFGPJ-UHFFFAOYSA-N
norman_susdat_id: NS00069692
pubchem_cid: 10296883
smiles: CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1
inchi:
InChI=1S/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33)


name: 7-[2-Amino(phenyl)acetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
cas: 105879-42-3
chemspiderid: 2565
dtxsid: DTXSID20274382
formula: C16H17N3O4S1
inchikey: ZAIPMKNFIOOWCQ-UHFFFAOYSA-N
norman_susdat_id: NS00000471
pubchem_cid: 5251862
smiles: CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=CC=C3)N)SC1)C(=O)O
inchi:
InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)


name: Cefcapene pivoxil
cas: 105889-45-0
chemspiderid: 4445592
dtxsid: DTXSID7049134
formula: C23H29N5O8S2
inchikey: WVPAABNYMHNFJG-QDVBXLKVSA-N
norman_susdat_id: NS00011566
pubchem_cid: 5282438
smiles: CC/C=C(/c1csc(n1)N)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)OCOC(=O)C(C)(C)C
inchi:
InChI=1S/C23H29N5O8S2/c1-5-6-12(13-9-38-21(24)26-13)16(29)27-14-17(30)28-15(11(7-34-22(25)33)8-37-18(14)28)19(31)35-10-36-20(32)23(2,3)4/h6,9,14,18H,5,7-8,10H2,1-4H3,(H2,24,26)(H2,25,33)(H,27,29)/b12-6-/t14-,18-/m1/s1


name: (5a,6a)-7,8-didehydro-4,5-epoxy-17-methylmorphinan-3,6-diyl dipropionate
cas: 10589-79-4
formula: C23H27NO5
inchikey: MTPLCRHXXMCRGG-KARMISDFSA-N
norman_susdat_id: NS00085315
smiles: CCC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(OC(=O)CC)c5O[C@@H]1[C@]2(CCN3C)c45
inchi:
InChI=1/C23H27NO5/c1-4-18(25)27-16-8-6-13-12-15-14-7-9-17(28-19(26)5-2)22-23(14,10-11-24(15)3)20(13)21(16)29-22/h6-9,14-15,17,22H,4-5,10-12H2,1-3H3


name: Dimethyl 3,7,12,17-tetramethyl-21H,23H-porphine-2,18-dipropionate
cas: 10589-94-3
dtxsid: DTXSID90889381
formula: C32H40N4O4
inchikey: ZNCAVGHYEDBTBT-UHFFFAOYSA-N
norman_susdat_id: NS00053335
pubchem_cid: NA
smiles: O=C(OC)CCC=1C2=NC(=CC3=NC(=CC4=NC(=CC5=NC(=C2)C(=C5C)CCC(=O)OC)C(=C4)C)C(=C3)C)C1C
inchi:
InChI=1/C32H32N4O4/c1-17-11-22-14-27-19(3)23(7-9-31(37)39-5)29(35-27)16-30-24(8-10-32(38)40-6)20(4)28(36-30)15-26-18(2)12-21(34-26)13-25(17)33-22/h11-16H,7-10H2,1-6H3


name: Cholesta-5,7-dien-3-ß-yl acetate
cas: 1059-86-5
dtxsid: DTXSID50909817
formula: C29H46O2
inchikey: ACGNVBRAISEVDK-RPIQFHTISA-N
norman_susdat_id: NS00042700
pubchem_cid: 99487
smiles: O=C(OC1CC2=CC=C3C(CCC4(C)C3CCC4C(C)CCCC(C)C)C2(C)CC1)C
inchi:
InChI=1/C29H46O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10-11,19-20,23,25-27H,7-9,12-18H2,1-6H3


name: Tetrabenzylthiuram disulfide
cas: 10591-85-2
chemspiderid: 315326
dtxsid: DTXSID20872988
formula: C30H28N2S4
inchikey: WITDFSFZHZYQHB-UHFFFAOYSA-N
norman_susdat_id: NS00007776
pubchem_cid: 355227
smiles: S=C(SSC(=S)N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
inchi:
InChI=1S/C30H28N2S4/c33-29(31(21-25-13-5-1-6-14-25)22-26-15-7-2-8-16-26)35-36-30(34)32(23-27-17-9-3-10-18-27)24-28-19-11-4-12-20-28/h1-20H,21-24H2


name: Methyl (3a,14ß,16a)-14,15-dihydro-14-hydroxyeburnamenine-14-carboxylate monohydrochloride
cas: 10592-03-7
formula: C21H26N2O3.ClH
inchikey: YGKAKNJJNTVSKB-YAFGAGFVSA-N
norman_susdat_id: NS00086399
smiles: Cl.CC[C@@]12CCCN3CCc4c([C@H]13)n(c5ccccc45)[C@](O)(C2)C(=O)OC
inchi:
InChI=1/C21H26N2O3.ClH/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2;/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3;1H


name: Quingestanol
cas: 10592-65-1
chemspiderid: 8017842
dtxsid: DTXSID80147422
formula: C25H34O2
inchikey: PCJFRMOEZQQSAX-AIOSZGMZSA-N
norman_susdat_id: NS00023395
pubchem_cid: 9842127
smiles: CC12CCC3C(CC=C4C=C(CCC34)OC3CCCC3)C1CCC2(O)C#C
inchi:
InChI=1S/C25H34O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,8,16,18,20-23,26H,4-7,9-15H2,2H3/t20-,21-,22-,23+,24-,25+/m0/s1


name: Sodium glucopyranosyl sulphide
cas: 10593-29-0
formula: C12H22O10S
inchikey: OSUQORSCFOLEBV-MOKGTXDGSA-N
norman_susdat_id: NS00053336
pubchem_cid: 324814
smiles: [Na+].OCC1OC(SC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
inchi:
InChI=1/C12H22O10S.Na/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12;/h3-20H,1-2H2;/q;+1


name: 2H-1,5-Benzodiazepin-2-one, 1,3,4,5-tetrahydro-5-acetyl-1-(phenylmethyl)-
cas: 105931-86-0
chemspiderid: 618102
dtxsid: DTXSID70147431
formula: C18H18N2O2
inchikey: DSNNWAXKLWHJRH-UHFFFAOYSA-N
norman_susdat_id: NS00016623
pubchem_cid: 708826
smiles: CC(=O)N1CCC(=O)N(C2=CC=CC=C21)CC3=CC=CC=C3
inchi:
InChI=1S/C18H18N2O2/c1-14(21)19-12-11-18(22)20(13-15-7-3-2-4-8-15)17-10-6-5-9-16(17)19/h2-10H,11-13H2,1H3


name: N-(2,4-Dinitrophenyl)-2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanamide
cas: 105936-30-9
dtxsid: DTXSID30896559
formula: C12H4F11N3O6
inchikey: NVOHYTMPHXLVPF-UHFFFAOYSA-N
norman_susdat_id: NS00110123
smiles: [O-][N+](=O)c1ccc(NC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c(c1)[N+]([O-])=O
inchi:
InChI=1/C12H4F11N3O6/c13-8(10(16,17)18,32-12(22,23)9(14,15)11(19,20)21)7(27)24-5-2-1-4(25(28)29)3-6(5)26(30)31/h1-3H,(H,24,27)


name: 1,2-Ethanediamine, N-(1,3-dimethylbutylidene)-N'-[2-[(1,3-dimethylbutylidene)amino]ethyl]-
cas: 10595-60-5
chemspiderid: 102630
dtxsid: DTXSID0027727
formula: C16H33N3
inchikey: CJAGRJAFLCPABV-GTLAIDDRSA-N
norman_susdat_id: NS00019761
pubchem_cid: NA
smiles: CC(C)CC(=NCCNCCN=C(C)CC(C)C)C
inchi:
InChI=1S/C16H33N3/c1-13(2)11-15(5)18-9-7-17-8-10-19-16(6)12-14(3)4/h13-14,17H,7-12H2,1-6H3/b18-15-,19-16+


name: Di(tridecyl) thiodipropionate
cas: 10595-72-9
chemspiderid: 74676
dtxsid: DTXSID5027728
formula: C32H62O4S1
inchikey: MZHULIWXRDLGRR-UHFFFAOYSA-N
norman_susdat_id: NS00013649
pubchem_cid: 82751
smiles: CCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCC
inchi:
InChI=1S/C32H62O4S/c1-3-5-7-9-11-13-15-17-19-21-23-27-35-31(33)25-29-37-30-26-32(34)36-28-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3


name: Butanedioic acid, didecyl ester
cas: 10595-82-1
chemspiderid: 74677
dtxsid: DTXSID6065137
formula: C24H46O4
inchikey: AEVBUGHMKXBGBL-UHFFFAOYSA-N
norman_susdat_id: NS00023398
pubchem_cid: 82752
smiles: CCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCC
inchi:
InChI=1S/C24H46O4/c1-3-5-7-9-11-13-15-17-21-27-23(25)19-20-24(26)28-22-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3


name: Ditridecyl succinate
cas: 10595-83-2
chemspiderid: 74678
dtxsid: DTXSID30147437
formula: C30H58O4
inchikey: UTLUBBFIVPRZFF-UHFFFAOYSA-N
norman_susdat_id: NS00023399
pubchem_cid: 82753
smiles: CCCCCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCCCC
inchi:
InChI=1S/C30H58O4/c1-3-5-7-9-11-13-15-17-19-21-23-27-33-29(31)25-26-30(32)34-28-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3


name: (9E)-N-[2-(3,4-Dihydroxyphenyl)ethyl]octadec-9-enamide
cas: 105955-11-1
chebiid: CHEBI:31883
chemspiderid: 4445315
dtxsid: DTXSID20557748
formula: C26H43N1O3
inchikey: QQBPLXNESPTPNU-KTKRTIGZSA-N
norman_susdat_id: NS00016776
pubchem_cid: 5282106
smiles: CCCCCCCCC=CCCCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O
inchi:
InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h9-10,18-19,22,28-29H,2-8,11-17,20-21H2,1H3,(H,27,30)/b10-9-


name: Clinafloxacin
cas: 105956-97-6
chebiid: CHEBI:94459
chemspiderid: 54184
dtxsid: DTXSID80869455
formula: C17H17Cl1F1N3O3
inchikey: QGPKADBNRMWEQR-UHFFFAOYSA-N
norman_susdat_id: NS00011860
pubchem_cid: 4921596
smiles: c1c2c(c(c(c1F)N3CCC(C3)N)Cl)n(cc(c2=O)C(=O)O)C4CC4
inchi:
InChI=1S/C17H17ClFN3O3/c18-13-14-10(5-12(19)15(13)21-4-3-8(20)6-21)16(23)11(17(24)25)7-22(14)9-1-2-9/h5,7-9H,1-4,6,20H2,(H,24,25)


name: 3,6-diamino-10-methylacridinium chloride hydrochloride
cas: 10597-46-3
chebiid: CHEBI:74727
formula: C14H14N3.xClH.Cl
inchikey: OEGQPXPIKZELFM-UHFFFAOYSA-N
norman_susdat_id: NS00086400
smiles: Cl.[Cl-].C[n+]1c2cc(N)ccc2cc3ccc(N)cc13
inchi:
InChI=1/C14H13N3.2ClH/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17;;/h2-8H,1H3,(H3,15,16);2*1H


name: (R)-2-acetamido-3-O-(1-carboxyethyl)-2-deoxy-D-glucose
cas: 10597-89-4
dtxsid: DTXSID70893663
formula: C11H19NO8
inchikey: SOARVSUSWULNDI-GNZQLQHMSA-N
norman_susdat_id: NS00052352
pubchem_cid: 18647107
smiles: O=CC(NC(=O)C)C(OC(C(=O)O)C)C(O)C(O)CO
inchi:
InChI=1/C11H19NO8/c1-5(11(18)19)20-10(9(17)8(16)4-14)7(3-13)12-6(2)15/h3,5,7-10,14,16-17H,4H2,1-2H3,(H,12,15)(H,18,19)


name: Benidipine
cas: 105979-17-7
dtxsid: DTXSID0022648
formula: C28H31N3O6
inchikey: QZVNQOLPLYWLHQ-ZEQKJWHPSA-N
norman_susdat_id: NS00073186
pubchem_cid: 656668
smiles: COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1
inchi:
InChI=1S/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3/t23-,26-/m1/s1


name: Butanoic acid,4,4'-dithiobis[2-[(trifluoroacetyl)amino]-, (R*,R*)- (9CI)
cas: 105996-54-1
chemspiderid: 8380323
dtxsid: DTXSID60436740
formula: C12H14F6N2O6S2
inchikey: YAJJPBDKGWHGFJ-UHFFFAOYSA-N
norman_susdat_id: NS00002642
pubchem_cid: 10204825
smiles: OC(=O)C(CCSSCCC(NC(=O)C(F)(F)F)C(O)=O)NC(=O)C(F)(F)F
inchi:
InChI=1S/C12H14F6N2O6S2/c13-11(14,15)9(25)19-5(7(21)22)1-3-27-28-4-2-6(8(23)24)20-10(26)12(16,17)18/h5-6H,1-4H2,(H,19,25)(H,20,26)(H,21,22)(H,23,24)


name: Nonanoic acid, oxydi-2,1-ethanediyl ester
cas: 106-01-4
chemspiderid: 60294
dtxsid: DTXSID4059330
formula: C22H42O5
inchikey: RTGQGAXEHFZMBG-UHFFFAOYSA-N
norman_susdat_id: NS00013578
pubchem_cid: 66933
smiles: CCCCCCCCC(=O)OCCOCCOC(=O)CCCCCCCC
inchi:
InChI=1S/C22H42O5/c1-3-5-7-9-11-13-15-21(23)26-19-17-25-18-20-27-22(24)16-14-12-10-8-6-4-2/h3-20H2,1-2H3


name: 6-methylheptyl palmitate
cas: 106-05-8
dtxsid: DTXSID00909862
formula: C24H48O2
inchikey: CJSPFDQEYQBDNN-UHFFFAOYSA-N
norman_susdat_id: NS00041377
pubchem_cid: 14934
smiles: O=C(OCCCCCC(C)C)CCCCCCCCCCCCCCC
inchi:
InChI=1/C24H48O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24(25)26-22-19-16-17-20-23(2)3/h23H,4-22H2,1-3H3


name: Ethylenebis(oxyethylene) dinonanoate
cas: 106-06-9
formula: C24H46O6
inchikey: UBQXQCCAPASFJR-UHFFFAOYSA-N
norman_susdat_id: NS00041587
pubchem_cid: 7786
smiles: O=C(OCCOCCOCCOC(=O)CCCCCCCC)CCCCCCCC
inchi:
InChI=1/C24H46O6/c1-3-5-7-9-11-13-15-23(25)29-21-19-27-17-18-28-20-22-30-24(26)16-14-12-10-8-6-4-2/h3-22H2,1-2H3


name: Octadecanoic acid, 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl ester
cas: 106-07-0
chemspiderid: 60296
dtxsid: DTXSID9059331
formula: C26H52O6
inchikey: SBKDIDITONHJHI-UHFFFAOYSA-N
norman_susdat_id: NS00013955
pubchem_cid: 66935
smiles: CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCO
inchi:
InChI=1S/C26H52O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(28)32-25-24-31-23-22-30-21-20-29-19-18-27/h27H,2-25H2,1H3


name: Dodecanoic acid, 26-hydroxy-3,6,9,12,15,18,21,24-octaoxahexacos-1-yl ester
cas: 106-08-1
chemspiderid: 60297
dtxsid: DTXSID4059332
formula: C30H60O11
inchikey: FGGVRPFJBBRZFG-UHFFFAOYSA-N
norman_susdat_id: NS00013959
pubchem_cid: 66936
smiles: CCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCO
inchi:
InChI=1S/C30H60O11/c1-2-3-4-5-6-7-8-9-10-11-30(32)41-29-28-40-27-26-39-25-24-38-23-22-37-21-20-36-19-18-35-17-16-34-15-14-33-13-12-31/h31H,2-29H2,1H3


name: Dodecanamide, N-[2-[(2-hydroxyethyl)amino]ethyl]-
cas: 106-09-2
chemspiderid: 60298
dtxsid: DTXSID9059333
formula: C16H34N2O2
inchikey: JSCRBGDMRPOYAZ-UHFFFAOYSA-N
norman_susdat_id: NS00002948
pubchem_cid: 66937
smiles: CCCCCCCCCCCC(=O)NCCNCCO
inchi:
InChI=1S/C16H34N2O2/c1-2-3-4-5-6-7-8-9-10-11-16(20)18-13-12-17-14-15-19/h17,19H,2-15H2,1H3,(H,18,20)


name: Octanoic acid, 1,2-ethanediylbis(oxy-2,1-ethanediyl) ester
cas: 106-10-5
chemspiderid: 192224
dtxsid: DTXSID4059334
formula: C22H42O6
inchikey: YJGHMLJGPSVSLF-UHFFFAOYSA-N
norman_susdat_id: NS00021479
pubchem_cid: 221542
smiles: CCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCC
inchi:
InChI=1S/C22H42O6/c1-3-5-7-9-11-13-21(23)27-19-17-25-15-16-26-18-20-28-22(24)14-12-10-8-6-4-2/h3-20H2,1-2H3


name: Diethylene glycol monostearate
cas: 106-11-6
chemspiderid: 7500
dtxsid: DTXSID4041862
formula: C22H44O4
inchikey: PWVUXRBUUYZMKM-UHFFFAOYSA-N
norman_susdat_id: NS00013946
pubchem_cid: 7788
smiles: CCCCCCCCCCCCCCCCCC(=O)OCCOCCO
inchi:
InChI=1S/C22H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(24)26-21-20-25-19-18-23/h23H,2-21H2,1H3


name: Diethylene glycol monooleate
cas: 106-12-7
chemspiderid: 4940738
dtxsid: DTXSID3051541
formula: C22H42O4
inchikey: PHDVPEOLXYBNJY-KTKRTIGZSA-N
norman_susdat_id: NS00013943
pubchem_cid: 6436062
smiles: CCCCCCCCC=C/CCCCCCCC(=O)OCCOCCO
inchi:
InChI=1S/C22H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(24)26-21-20-25-19-18-23/h9-10,23H,2-8,11-21H2,1H3/b10-9-


name: 12-Hydroxyoctadecanoic acid
cas: 106-14-9
chebiid: CHEBI:85208
chemspiderid: 7501
dtxsid: DTXSID8026725
formula: C18H36O3
inchikey: ULQISTXYYBZJSJ-UHFFFAOYSA-N
norman_susdat_id: NS00008165
pubchem_cid: 7789
smiles: CCCCCCC(O)CCCCCCCCCCC(O)=O
inchi:
InChI=1S/C18H36O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)


name: Octadecanamide, 12-hydroxy-N-(2-hydroxyethyl)-
cas: 106-15-0
chemspiderid: 88389
dtxsid: DTXSID10861720
formula: C20H41N1O3
inchikey: OZSKVMIBRHDIET-UHFFFAOYSA-N
norman_susdat_id: NS00013765
pubchem_cid: 97916
smiles: CCCCCCC(O)CCCCCCCCCCC(=O)NCCO
inchi:
InChI=1S/C20H41NO3/c1-2-3-4-11-14-19(23)15-12-9-7-5-6-8-10-13-16-20(24)21-17-18-22/h19,22-23H,2-18H2,1H3,(H,21,24)


name: 9-Octadecenamide, 12-hydroxy-N-(2-hydroxyethyl)-, (9Z,12R)-
cas: 106-16-1
chemspiderid: 4941473
dtxsid: DTXSID40883298
formula: C20H39N1O3
inchikey: JYDIHAYTECQGQK-FMIVXFBMSA-N
norman_susdat_id: NS00014040
pubchem_cid: 6436866
smiles: CCCCCCC(O)C/C=C/CCCCCCCC(=O)NCCO
inchi:
InChI=1S/C20H39NO3/c1-2-3-4-11-14-19(23)15-12-9-7-5-6-8-10-13-16-20(24)21-17-18-22/h9,12,19,22-23H,2-8,10-11,13-18H2,1H3,(H,21,24)/b12-9+


name: 1,2-Ethanediol monoricinoleate
cas: 106-17-2
chemspiderid: 4510566
dtxsid: DTXSID80873890
formula: C20H38O4
inchikey: XLMXUUQMSMKFMH-XFXZXTDPSA-N
norman_susdat_id: NS00013718
pubchem_cid: NA
smiles: CCCCCC[C@@H](O)CC=C/CCCCCCCC(=O)OCCO
inchi:
InChI=1S/C20H38O4/c1-2-3-4-11-14-19(22)15-12-9-7-5-6-8-10-13-16-20(23)24-18-17-21/h9,12,19,21-22H,2-8,10-11,13-18H2,1H3/b12-9-/t19-/m1/s1


name: Propane-1,2,3-triyl tris[3-(2-acetoxyoctyl)oxiran-2-octanoate]
cas: 106-80-9
formula: C63H110O15
inchikey: DGIWOGQHXKIJCM-UHFFFAOYSA-N
norman_susdat_id: NS00041338
pubchem_cid: 6451176
inchi:
InChI=1/C63H110O15/c1-7-10-13-25-34-51(72-48(4)64)43-58-55(76-58)37-28-19-16-22-31-40-61(67)70-46-54(75-63(69)42-33-24-18-21-30-39-57-60(78-57)45-53(74-50(6)66)36-27-15-12-9-3)47-71-62(68)41-32-23-17-20-29-38-56-59(77-56)44-52(73-49(5)65)35-26-14-11-8-2/h51-60H,7-47H2,1-6H3

smiles:
O=C(OC(CCCCCC)CC1OC1CCCCCCCC(=O)OCC(OC(=O)CCCCCCCC2OC2CC(OC(=O)C)CCCCCC)COC(=O)CCCCCCCC3OC3CC(OC(=O)C)CCCCCC)C


name: Butyl 3-octyloxiran-2-octanoate
cas: 106-83-2
dtxsid: DTXSID00883299
formula: C22H42O3
inchikey: FEXXLIKDYGCVGJ-UHFFFAOYSA-N
norman_susdat_id: NS00041544
pubchem_cid: 7830
smiles: O=C(OCCCC)CCCCCCCC1OC1CCCCCCCC
inchi:
InChI=1/C22H42O3/c1-3-5-7-8-10-13-16-20-21(25-20)17-14-11-9-12-15-18-22(23)24-19-6-4-2/h20-21H,3-19H2,1-2H3


name: Octyl 3-octyloxiran-2-octanoate
cas: 106-84-3
dtxsid: DTXSID50861724
formula: C26H50O3
inchikey: FIBARIGPBPUBHC-UHFFFAOYSA-N
norman_susdat_id: NS00041181
pubchem_cid: 7831
smiles: O=C(OCCCCCCCC)CCCCCCCC1OC1CCCCCCCC
inchi:
InChI=1/C26H50O3/c1-3-5-7-9-12-16-20-24-25(29-24)21-17-13-11-14-18-22-26(27)28-23-19-15-10-8-6-4-2/h24-25H,3-23H2,1-2H3


name: Octadecylammonium acetate
cas: 106-01-9
formula: C18H39N.C2H4O2
inchikey: UPHWVVKYDQHTCF-UHFFFAOYSA-N
norman_susdat_id: NS00083345
smiles: CCCCCCCCCCCCCCCCCC[NH3+].CC(=O)[O-]
inchi:
InChI=1/C18H39N.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2(3)4/h2-19H2,1H3;1H3,(H,3,4)


name: Tributyl(octanoyloxy)stannane
cas: 10603-63-1
formula: C20H42O2Sn
inchikey: IDROVICGMCMYRR-UHFFFAOYSA-M
norman_susdat_id: NS00053407
pubchem_cid: NA
smiles: O=C(O[Sn](CCCC)(CCCC)CCCC)CCCCCCC
inchi:
InChI=1/C8H16O2.3C4H9.Sn/c1-2-3-4-5-6-7-8(9)10;3*1-3-4-2;/h2-7H2,1H3,(H,9,10);3*1,3-4H2,2H3;/q;;;;+1/p-1/rC20H42O2Sn/c1-5-9-13-14-15-16-20(21)22-23(17-10-6-2,18-11-7-3)19-12-8-4/h5-19H2,1-4H3


name: Tribenuron
cas: 106040-48-6
chebiid: CHEBI:83571
chemspiderid: 82869
dtxsid: DTXSID20147486
formula: C14H15N5O6S1
inchikey: BQZXUHDXIARLEO-UHFFFAOYSA-N
norman_susdat_id: NS00003406
pubchem_cid: 91772
smiles: COc1nc(C)nc(n1)N(C)C(=O)NS(=O)(=O)c1ccccc1C(O)=O
inchi:
InChI=1S/C14H15N5O6S/c1-8-15-12(17-13(16-8)25-3)19(2)14(22)18-26(23,24)10-7-5-4-6-9(10)11(20)21/h4-7H,1-3H3,(H,18,22)(H,20,21)


name: ascorbyl stearate
cas: 10605-09-1
dtxsid: DTXSID50199236
formula: C24H42O7
inchikey: UWOOMFJLKNMGRW-SIKLNZKXSA-N
norman_susdat_id: NS00113716
smiles: CCCCCCCCCCCCCCCCCC(=O)OC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO
inchi:
InChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(27)30-23-21(28)24(29)31-22(23)19(26)18-25/h19,22,25-26,28H,2-18H2,1H3/t19-,22+/m0/s1


name: (20R,25R)-spirost-5-en-3ß-yl acetate
cas: 1061-54-7
dtxsid: DTXSID20909920
formula: C29H44O4
inchikey: CZCROZIJKBXZDP-FOSYGCPLSA-N
norman_susdat_id: NS00042716
pubchem_cid: 21117673
smiles: O=C(OC1CC2=CCC3C(CCC4(C)C3CC5OC6(OCC(C)CC6)C(C)C54)C2(C)CC1)C
inchi:
InChI=1/C29H44O4/c1-17-8-13-29(31-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)30)9-11-27(20,4)23(22)10-12-28(24,26)5/h6,17-18,21-26H,7-16H2,1-5H3


cas: 106108-23-0
dtxsid: DTXSID30882699
norman_susdat_id: NS00109954
name:
1-1-Difluoro(trifluoroethenyl)oxymethyl-1,2,2,2-tetrafluoroethoxy-1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propane polymer with tetrafluoroethene and 1,1,2,2-tetrafluoro-3-iodo-1-(trifluoroethenyl)oxypropane


name: Tamsulosin
cas: 106133-20-4
chebiid: CHEBI:9398
chemspiderid: 114457
dtxsid: DTXSID3023631
formula: C20H28N2O5S1
inchikey: DRHKJLXJIQTDTD-OAHLLOKOSA-N
norman_susdat_id: NS00001206
pubchem_cid: 129211
smiles: CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(c1)S(N)(=O)=O
inchi:
InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1


cas: 1061337-51-6
formula: C28H45NO5S
inchikey: KPVIXBKIJXZQJX-FCEONZPQSA-N
norman_susdat_id: NS00073375
pubchem_cid: 25185057
name:
4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0¹,?]tetradecan-6-yl 2-[(4-amino-2-hydroxycyclohexyl)sulfanyl]acetate

inchi:
InChI=1S/C28H45NO5S/c1-6-26(4)14-22(34-23(32)15-35-21-8-7-18(29)13-20(21)31)27(5)16(2)9-11-28(17(3)25(26)33)12-10-19(30)24(27)28/h6,16-18,20-22,24-25,31,33H,1,7-15,29H2,2-5H3/t16-,17+,18-,20-,21-,22-,24+,25+,26-,27+,28+/m1/s1

smiles:
C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O


cas: 106158-22-9
formula: C13H20O5
norman_susdat_id: NS00101544
name:
Poly(oxy-1,2-ethanediyl), .alpha.-hydro-.omega.-hydroxy-, ether with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol (3:1), di-2-propenoate, methyl ether


cas: 1062-64-2
dtxsid: DTXSID50909953
formula: C28H39FO6
inchikey: ONSZSQMACVSEBO-UHFFFAOYSA-N
norman_susdat_id: NS00043172
pubchem_cid: NA
smiles: O=C1C=CC2(C(=C1)CCC3C4CC(C)C5(OC(OC)CCCCOCC5=O)C4(C)CC(O)C32F)C
name:
(11ß,16a)-9-fluoro-11-hydroxy-17,21-[(1-methoxypentylidene)bis(oxy)]-16-methylpregna-1,4-diene-3,20-dione

inchi:
InChI=1/C28H39FO6/c1-17-13-21-20-9-8-18-14-19(30)10-11-25(18,2)27(20,29)22(31)15-26(21,3)28(17)23(32)16-34-12-6-5-7-24(33-4)35-28/h10-11,14,17,20-22,24,31H,5-9,12-13,15-16H2,1-4H3


name: Cholest-5-en-3ß-yl hexanoate
cas: 1062-96-0
dtxsid: DTXSID10909954
formula: C33H56O2
inchikey: FPBODWXATDKICU-FLFWOSPYSA-N
norman_susdat_id: NS00043173
pubchem_cid: 101953
smiles: O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCCC
inchi:
InChI=1/C33H56O2/c1-7-8-9-13-31(34)35-26-18-20-32(5)25(22-26)14-15-27-29-17-16-28(24(4)12-10-11-23(2)3)33(29,6)21-19-30(27)32/h14,23-24,26-30H,7-13,15-22H2,1-6H3


name: 1-Ethenyl-4-(heptadecafluorooctyl)benzene
cas: 106209-21-6
chemspiderid: 26050993
dtxsid: DTXSID40679875
formula: C16H7F17
inchikey: DBTAMHSPOTZDDY-UHFFFAOYSA-N
norman_susdat_id: NS00018733
pubchem_cid: 51342017
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC=C(C=C)C=C1
inchi:
InChI=1S/C16H7F17/c1-2-7-3-5-8(6-4-7)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h2-6H,1H2


name: PharmaGSID_48511
cas: 1062243-51-9
chemspiderid: 21437060
dtxsid: DTXSID4048511
formula: C27H35F2N7O3
inchikey: DJNZZLZKAXGMMC-UHFFFAOYSA-N
norman_susdat_id: NS00015651
pubchem_cid: 25015677
smiles: CN1CCC(CC1)NC(=O)C2=CC(=C(C=C2)NC3=NC=C4C(=N3)N(CC(C(=O)N4C)(F)F)C5CCCC5)OC
inchi:
InChI=1S/C27H35F2N7O3/c1-34-12-10-18(11-13-34)31-24(37)17-8-9-20(22(14-17)39-3)32-26-30-15-21-23(33-26)36(19-6-4-5-7-19)16-27(28,29)25(38)35(21)2/h8-9,14-15,18-19H,4-7,10-13,16H2,1-3H3,(H,31,37)(H,30,32,33)


name: Dorsomorphin
cas: 1062368-24-4
chebiid: CHEBI:78510
dtxsid: DTXSID401006988
formula: C24H25N5O
inchikey: XHBVYDAKJHETMP-UHFFFAOYSA-N
norman_susdat_id: NS00071004
pubchem_cid: 11524144
smiles: c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)ccn1
inchi:
InChI=1S/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2


name: Benzenamine, 4,4'-methylenebis[3-chloro-2,6-diethyl-
cas: 106246-33-7
chemspiderid: 77804
dtxsid: DTXSID0073031
formula: C21H28Cl2N2
inchikey: VIOMIGLBMQVNLY-UHFFFAOYSA-N
norman_susdat_id: NS00019634
pubchem_cid: 86261
smiles: CCC1=C(N)C(CC)=C(Cl)C(CC2=CC(CC)=C(N)C(CC)=C2Cl)=C1
inchi:
InChI=1S/C21H28Cl2N2/c1-5-12-9-14(18(22)16(7-3)20(12)24)11-15-10-13(6-2)21(25)17(8-4)19(15)23/h9-10H,5-8,11,24-25H2,1-4H3


name: Desvenlafaxine
cas: 1062605-69-9
dtxsid: DTXSID10162168
formula: C16H25NO2
inchikey: KYYIDSXMWOZKMP-HNNXBMFYSA-N
norman_susdat_id: NS00069030
pubchem_cid: 12018336
smiles: CN(C)C[C@@H](c1ccc(O)cc1)C1(O)CCCCC1
inchi:
InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3/t15-/m0/s1


name: Venlafaxine-D6
cas: 1062606-12-5
chemspiderid: 29738763
formula: C17H27NO2
inchikey: PNVNVHUZROJLTJ-WFGJKAKNSA-N
norman_susdat_id: NS00101029
pubchem_cid: 59807278
smiles: [2H]C([2H])([2H])N(CC(c1ccc(cc1)OC)C2(CCCCC2)O)C([2H])([2H])[2H]
inchi:
InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3/i1D3,2D3


name: Risperidone
cas: 106266-06-2
chebiid: CHEBI:8871
chemspiderid: 4895
dtxsid: DTXSID8045193
formula: C23H27F1N4O2
inchikey: RAPZEAPATHNIPO-UHFFFAOYSA-N
norman_susdat_id: NS00000033
pubchem_cid: 5073
smiles: CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
inchi:
InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3


name: N-{4-[2-(4-aminophenyl)diazen-1-yl]-3-methylphenyl}-2,3,4,5-tetrachloro-6-cyanobenzamide
cas: 106276-78-2
chemspiderid: NA
formula: C21H13Cl4N5O1
inchikey: YCZPFUMOBKHTNC-UHFFFAOYSA-N
norman_susdat_id: NS00006967
pubchem_cid: NA
smiles: Cc1cc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C#N)ccc1N=Nc1ccc(N)cc1
inchi:
InChI=1S/C21H13Cl4N5O/c1-10-8-13(6-7-15(10)30-29-12-4-2-11(27)3-5-12)28-21(31)16-14(9-26)17(22)19(24)20(25)18(16)23/h2-8H,27H2,1H3,(H,28,31)


cas: 106276-80-6
dtxsid: DTXSID30891342
norman_susdat_id: NS00074439
name:
Benzoic acid, 2,3,4,5-tetrachloro-6-cyano-, methyl ester, reaction products with p-phenylenediamine and sodium methoxide


name: 2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine (EDDP)
cas: 106293-55-4
formula: C20H23N
inchikey: AJRJPORIQGYFMT-PVOVUMCXSA-N
norman_susdat_id: NS00096408
smiles: C/C=C1/C(CC(N1C)C)(c2ccccc2)c3ccccc3
inchi:
InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4-


cas: 1063-92-9
dtxsid: DTXSID10883482
formula: C33H25N2S2
inchikey: XSTCLOARHMMPHE-UHFFFAOYSA-M
norman_susdat_id: NS00042252
pubchem_cid: NA
smiles: [Cl-].S1C=2C=CC=3C=CC=CC3C2N(C1=CC(=CC=4SC5=CC=C6C=CC=CC6=C5[N+]4C)C=7C=CC=CC7)C
name:
1-methyl-2-[3-(1-methylnaphtho[1,2-d]thiazol-2(1H)-ylidene)-2-phenyl-1-propenyl]naphtho[1,2-d]thiazolium chloride

inchi:
InChI=1/C33H25N2S2.ClH/c1-34-30(36-28-18-16-23-12-6-8-14-26(23)32(28)34)20-25(22-10-4-3-5-11-22)21-31-35(2)33-27-15-9-7-13-24(27)17-19-29(33)37-31;/h3-21H,1-2H3;1H/q+1;/p-1


name: N-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-(dipropylamino)phenyl]propanamide
cas: 106359-94-8
chemspiderid: 4576341
dtxsid: DTXSID50420178
formula: C22H25N7O5
inchikey: NWYOTHZBYSKPSO-UHFFFAOYSA-N
norman_susdat_id: NS00009808
pubchem_cid: 5463773
smiles: CCCN(CCC)c1ccc(N=Nc2c(cc(cc2[N+]([O-])=O)[N+]([O-])=O)C#N)c(NC(=O)CC)c1
inchi:
InChI=1S/C22H25N7O5/c1-4-9-27(10-5-2)16-7-8-18(19(12-16)24-21(30)6-3)25-26-22-15(14-23)11-17(28(31)32)13-20(22)29(33)34/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,24,30)


name: Hexaphenyldistannane
cas: 1064-10-4
dtxsid: DTXSID4074439
formula: C36H30Sn2
inchikey: UAPQJVJCJITJET-UHFFFAOYSA-N
norman_susdat_id: NS00042253
pubchem_cid: NA
smiles: C=1C=CC(=CC1)[Sn](C=2C=CC=CC2)(C=3C=CC=CC3)[Sn](C=4C=CC=CC4)(C=5C=CC=CC5)C=6C=CC=CC6
inchi:
InChI=1/6C6H5.2Sn/c6*1-2-4-6-5-3-1;;/h6*1-5H;;/rC36H30Sn2/c1-7-19-31(20-8-1)37(32-21-9-2-10-22-32,33-23-11-3-12-24-33)38(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H


name: C.I. Acid Black 1
cas: 1064-48-8
chemspiderid: 4583096
dtxsid: DTXSID1024415
formula: C22H16N6O9S2
inchikey: JMGOORYWTOXUQE-UJCSOFOGSA-N
norman_susdat_id: NS00013490
pubchem_cid: NA
inchi:
InChI=1S/C22H16N6O9S2.2Na/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31;;/h1-11,24H,23H2,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2/b26-25?,27-21+;;

smiles:
[Na+].[Na+].Nc1c(N=Nc2ccc(cc2)[N+]([O-])=O)c(cc3C=C(C(=N/Nc4ccccc4)C(=O)c13)[S]([O-])(=O)=O)[S]([O-])(=O)=O


name: Lometrexol
cas: 106400-81-1
dtxsid: DTXSID50909998
formula: C21H25N5O6
inchikey: ZUQBAQVRAURMCL-DOMZBBRYSA-N
norman_susdat_id: NS00070452
smiles: Nc1nc(O)c2c(n1)NC[C@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C2
inchi:
InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15+/m1/s1


cas: 1064076-86-3
inchikey: XPOZLVHDSYOJLL-APTPAJQOSA-N
norman_susdat_id: NS00078073
name:
N-cyclohexylcyclohexanaminium (2S)-4-fluoro-4-methyl-2-({(1S)-2,2,2-trifluoro-1-[4'-(methylsulfonyl)biphenyl-4-yl]ethyl}amino)pentanoate

smiles:
FC(C[C@@H](C(=O)[O-])N[C@H](C(F)(F)F)C1=CC=C(C=C1)C1=CC=C(C=C1)S(=O)(=O)C)(C)C.C1(CCCCC1)[NH2+]C1CCCCC1


cas: 1064082-81-0
chemspiderid: 34004792
formula: C24H42N2O4
inchikey: PSBABWQQKLULPE-UHFFFAOYSA-N
norman_susdat_id: NS00003305
pubchem_cid: 89999374
smiles: CC(=O)OCC(C)(C)C=NCC1(C)CC(CC(C)(C)C1)N=CC(C)(C)COC(C)=O
name:
3-((5-(3-Acetoxy-2,2-dimethylpropylideneamino)-1,3,3-trimethylcyclohexyl)methylimino)-2,2-dimethylpropyl acetate

inchi:
InChI=1S/C24H42N2O4/c1-18(27)29-16-22(5,6)13-25-15-24(9)11-20(10-21(3,4)12-24)26-14-23(7,8)17-30-19(2)28/h13-14,20H,10-12,15-17H2,1-9H3


name: 4-[(5-{[(Benzyloxy)carbonyl]amino}pentyl)(hydroxy)amino]-4-oxobutanoic acid
cas: 106410-46-2
chemspiderid: 23349105
formula: C17H24N2O6
inchikey: IYENUCLMRZGKHN-UHFFFAOYSA-N
norman_susdat_id: NS00007384
pubchem_cid: NA
smiles: ON(CCCCCNC(=O)OCc1ccccc1)C(=O)CCC(O)=O
inchi:
InChI=1S/C17H24N2O6/c20-15(9-10-16(21)22)19(24)12-6-2-5-11-18-17(23)25-13-14-7-3-1-4-8-14/h1,3-4,7-8,24H,2,5-6,9-13H2,(H,18,23)(H,21,22)


name: 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(2-hydroxyethyl)hexane-1-sulfonamide
cas: 106443-63-4
chemspiderid: NA
formula: C8H6F13N1O3S1
inchikey: FYLNQBRDGGUBGA-UHFFFAOYSA-N
norman_susdat_id: NS00010976
pubchem_cid: NA
smiles: FC(C(F)(F)F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(NCCO)=O
inchi:
InChI=1S/C8H6F13NO3S/c9-3(10,5(13,14)7(17,18)19)4(11,12)6(15,16)8(20,21)26(24,25)22-1-2-23/h22-23H,1-2H2


cas: 106461-41-0
inchikey: FFAQILVGBAELHN-UHFFFAOYSA-N
norman_susdat_id: NS00077759
smiles: OC1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(C=C1)N1C(N(N=C1)C(CC)C)=O
name:
2,4-dihydro-4-(4-(4-(4-hydroxyphenyl)-1-piperazinyl)phenyl)-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one


name: Tamsulosin hydrochloride
cas: 106463-17-6
chebiid: CHEBI:9399
dtxsid: DTXSID2046628
formula: C20H29ClN2O5S
inchikey: ZZIZZTHXZRDOFM-XFULWGLBSA-N
norman_susdat_id: NS00076236
smiles: Cl.CCOC1=C(OCCN[C@H](C)CC2=CC(=C(OC)C=C2)S(N)(=O)=O)C=CC=C1
inchi:
InChI=1S/C20H28N2O5S.ClH/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24;/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24);1H/t15-;/m1./s1


cas: 106483-59-4
chemspiderid: 9339593
formula: C15H17N3O6S1
inchikey: QPXARUUEZQDAGK-ISLYRVAYSA-N
norman_susdat_id: NS00005924
pubchem_cid: NA
smiles: COc1ccc(cc1N=Nc1cc(OC)c(OC)cc1[NH3+])S([O-])(=O)=O
name:
3-[(2-amino-4,5-dimethoxyphenyl)diazenyl]-4-methoxybenzenesulfonic acid (free acid)_x000D_3-[(E)-(2-ammonio-4,5-dimethoxyphenyl)diazenyl]-4-methoxybenzenesulfonate (inner salt)

inchi:
InChI=1S/C15H17N3O6S/c1-22-13-5-4-9(25(19,20)21)6-12(13)18-17-11-8-15(24-3)14(23-2)7-10(11)16/h4-8H,16H2,1-3H3,(H,19,20,21)/b18-17+


name: Azinomycin B
cas: 106486-76-4
chemspiderid: 10270414
dtxsid: DTXSID9040421
formula: C31H33N3O11
inchikey: QIKVYJOCQXXRSJ-PKDLRSQSSA-N
norman_susdat_id: NS00011787
pubchem_cid: 14476972
inchi:
InChI=1S/C31H33N3O11/c1-14-7-6-8-18-19(14)9-17(42-5)10-20(18)30(41)45-27(31(4)13-43-31)29(40)33-23(28(39)32-21(12-35)15(2)36)24-26(44-16(3)37)25(38)22-11-34(22)24/h6-10,12,22,25-27,35,38H,11,13H2,1-5H3,(H,32,39)(H,33,40)/b21-12-,24-23+/t22-,25+,26+,27+,31-,34?/m0/s1

smiles:
Cc1cccc2c1cc(cc2C(=O)O[C@H](C(=O)N/C(=C/3[C@H]([C@@H]([C@H]4N3C4)O)OC(=O)C)/C(=O)N/C(=CO)/C(=O)C)[C@@]5(CO5)C)OC


name: Hexabenzo[a,d,g,j,m,p]coronene
cas: 1065-80-1
dtxsid: DTXSID50147616
formula: C48H24
inchikey: XHJPOZDMDBETDO-UHFFFAOYSA-N
norman_susdat_id: NS00042254
pubchem_cid: 66107
inchi:
InChI=1/C48H24/c1-2-14-26-25(13-1)37-27-15-3-4-16-28(27)39-31-19-7-8-20-32(31)41-34-22-10-12-24-36(34)42-35-23-11-9-21-33(35)40-30-18-6-5-17-29(30)38(26)44-43(37)45(39)47(41)48(42)46(40)44/h1-24H

smiles:
C=1C=CC=2C(C1)=C3C=4C=CC=CC4C5=C6C=CC=CC6=C7C8=CC=CC=C8C9=C%10C=CC=CC%10=C%11C%12=CC=CC=C%12C2C=%13C3=C5C7=C9C%11%13


name: Octaphenylcyclotetrasilane
cas: 1065-95-8
dtxsid: DTXSID2061432
formula: C48H40Si4
inchikey: MHBOFSJQAKACCM-UHFFFAOYSA-N
norman_susdat_id: NS00042701
pubchem_cid: 70595
inchi:
InChI=1/C48H40Si4/c1-9-25-41(26-10-1)49(42-27-11-2-12-28-42)50(43-29-13-3-14-30-43,44-31-15-4-16-32-44)52(47-37-21-7-22-38-47,48-39-23-8-24-40-48)51(49,45-33-17-5-18-34-45)46-35-19-6-20-36-46/h1-40H

smiles:
C=1C=CC(=CC1)[Si]2(C=3C=CC=CC3)[Si](C=4C=CC=CC4)(C=5C=CC=CC5)[Si](C=6C=CC=CC6)(C=7C=CC=CC7)[Si]2(C=8C=CC=CC8)C=9C=CC=CC9


name: (17beta)-3-Oxoandrosta-1,4-dien-17-yl 3-cyclopentylpropanoate
cas: 106505-90-2
chemspiderid: 30646755
dtxsid: DTXSID80747209
formula: C27H38O3
inchikey: QPMSXPMLTYTHGM-ZLQWOROUSA-N
norman_susdat_id: NS00017368
pubchem_cid: 71314193
smiles: CC12CCC3C(C1CCC2OC(=O)CCC4CCCC4)CCC5=CC(=O)C=CC35C
inchi:
InChI=1S/C27H38O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h13,15,17-18,21-24H,3-12,14,16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1


name: Sertindole
cas: 106516-24-9
chebiid: CHEBI:9122
chemspiderid: 54229
dtxsid: DTXSID6048967
formula: C24H26Cl1F1N4O1
inchikey: GZKLJWGUPQBVJQ-UHFFFAOYSA-N
norman_susdat_id: NS00005623
pubchem_cid: 60149
smiles: Fc1ccc(cc1)-n1cc(C2CCN(CCN3CCNC3=O)CC2)c2cc(Cl)ccc12
inchi:
InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)


cas: 1065519-44-9
chemspiderid: 57495193
formula: C22H28N6O7S1
inchikey: MQLUSMUCKZNBBC-UHFFFAOYSA-N
norman_susdat_id: NS00010022
pubchem_cid: 102295369
smiles: COc1cc(ccc1N=NC(C(C)=O)C(=O)Nc1ccc(cc1)S(=O)(=O)NCCCN(C)C)[N+]([O-])=O
name:
N-(4-{[3-(dimethylamino)propyl]sulfamoyl}phenyl)-2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanamide

inchi:
InChI=1S/C22H28N6O7S/c1-15(29)21(26-25-19-11-8-17(28(31)32)14-20(19)35-4)22(30)24-16-6-9-18(10-7-16)36(33,34)23-12-5-13-27(2)3/h6-11,14,21,23H,5,12-13H2,1-4H3,(H,24,30)


name: Tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl) phosphate
cas: 106554-16-9
chemspiderid: 57521956
dtxsid: DTXSID60858544
formula: C36H12F63O4P1
inchikey: YBJWUCHKFPHEOV-UHFFFAOYSA-N
norman_susdat_id: NS00018737
pubchem_cid: 71752847
inchi:
InChI=1S/C36H12F63O4P/c37-7(38,10(43,44)13(49,50)16(55,56)19(61,62)22(67,68)25(73,74)28(79,80)31(85,86)34(91,92)93)1-4-101-104(100,102-5-2-8(39,40)11(45,46)14(51,52)17(57,58)20(63,64)23(69,70)26(75,76)29(81,82)32(87,88)35(94,95)96)103-6-3-9(41,42)12(47,48)15(53,54)18(59,60)21(65,66)24(71,72)27(77,78)30(83,84)33(89,90)36(97,98)99/h1-6H2

smiles:
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F


name: Fropenem
cas: 106560-14-9
chebiid: CHEBI:51257
dtxsid: DTXSID0046430
formula: C12H15NO5S
inchikey: HGGAKXAHAYOLDJ-FHZUQPTBSA-N
norman_susdat_id: NS00069663
pubchem_cid: 65894
smiles: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12
inchi:
InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,11-/m1/s1


name: Colistin
cas: 1066-17-7
chemspiderid: 4470591
dtxsid: DTXSID1040663
formula: C52H98N16O13
inchikey: YKQOSKADJPQZHB-QNPLFGSASA-N
norman_susdat_id: NS00006868
pubchem_cid: 5311054
inchi:
InChI=1S/C52H98N16O13/c1-9-29(6)11-10-12-40(71)59-32(13-19-53)47(76)68-42(31(8)70)52(81)64-35(16-22-56)44(73)63-37-18-24-58-51(80)41(30(7)69)67-48(77)36(17-23-57)61-43(72)33(14-20-54)62-49(78)38(25-27(2)3)66-50(79)39(26-28(4)5)65-45(74)34(15-21-55)60-46(37)75/h27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,71)(H,60,75)(H,61,72)(H,62,78)(H,63,73)(H,64,81)(H,65,74)(H,66,79)(H,67,77)(H,68,76)/t29?,30-,31-,32+,33+,34+,35+,36+,37+,38+,39-,41+,42+/m1/s1

smiles:
CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O


name: 3'-Hydroxy-4'-methoxydiclofenac
cas: 106610-60-0
chebiid: CHEBI:223404
chemspiderid: 114764
dtxsid: DTXSID90147675
formula: C15H13Cl2N1O4
inchikey: YALZBLAHGKGDMB-UHFFFAOYSA-N
norman_susdat_id: NS00002432
pubchem_cid: 129615
smiles: COc1cc(Cl)c(Nc2ccccc2CC(O)=O)c(Cl)c1O
inchi:
InChI=1S/C15H13Cl2NO4/c1-22-11-7-9(16)14(13(17)15(11)21)18-10-5-3-2-4-8(10)6-12(19)20/h2-5,7,18,21H,6H2,1H3,(H,19,20)


name: Amorolfine
cas: 106614-68-0
dtxsid: DTXSID80861010
formula: C21H35NO
inchikey: MQHLMHIZUIDKOO-OKZBNKHCSA-N
norman_susdat_id: NS00099245
smiles: CCC(C)(C)c1ccc(C[C@H](C)CN2C[C@H](C)O[C@H](C)C2)cc1
inchi:
InChI=1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3/t16-,17-,18+/m0/s1


name: Tafenoquine
cas: 106635-80-7
chebiid: CHEBI:141488
dtxsid: DTXSID90869466
formula: C24H28F3N3O3
inchikey: LBHLFPGPEGDCJG-OAHLLOKOSA-N
norman_susdat_id: NS00068765
smiles: COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(N[C@H](C)CCCN)c2n1
inchi:
InChI=1S/C24H28F3N3O3/c1-14-11-20(32-4)30-22-18(29-15(2)7-6-10-28)13-19(31-3)23(21(14)22)33-17-9-5-8-16(12-17)24(25,26)27/h5,8-9,11-13,15,29H,6-7,10,28H2,1-4H3/t15-/m1/s1


name: Sibutramine
cas: 106650-56-0
chebiid: CHEBI:9137
chemspiderid: 5021
dtxsid: DTXSID1023578
formula: C17H26Cl1N1
inchikey: UNAANXDKBXWMLN-UHFFFAOYSA-N
norman_susdat_id: NS00005033
pubchem_cid: 5210
smiles: CC(C)CC(N(C)C)C1(CCC1)c1ccc(Cl)cc1
inchi:
InChI=1S/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3


name: Adapalene
cas: 106685-40-9
chebiid: CHEBI:31174
chemspiderid: 54244
dtxsid: DTXSID5046481
formula: C28H28O3
inchikey: LZCDAPDGXCYOEH-UHFFFAOYSA-N
norman_susdat_id: NS00010470
pubchem_cid: 60164
smiles: COc1ccc(cc1C23CC4CC(C2)CC(C4)C3)c5ccc6cc(ccc6c5)C(=O)O
inchi:
InChI=1S/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30)


name: Tri-n-butyltin methanolate
cas: 1067-52-3
formula: C13H30OSn
inchikey: KJGLZJQPMKQFIK-UHFFFAOYSA-N
norman_susdat_id: NS00079991
smiles: C[O-].CCCC[Sn+](CCCC)CCCC
inchi:
InChI=1/3C4H9.CH3O.Sn/c3*1-3-4-2;1-2;/h3*1,3-4H2,2H3;1H3;/q;;;-1;+1/rC12H27Sn.CH3O/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-2/h4-12H2,1-3H3;1H3/q+1;-1


name: Dibutyldimethoxystannane
cas: 1067-55-6
dtxsid: DTXSID1061441
formula: C10H24O2Sn
inchikey: ZXDVQYBUEVYUCG-UHFFFAOYSA-N
norman_susdat_id: NS00042277
pubchem_cid: NA
smiles: O(C)[Sn](OC)(CCCC)CCCC
inchi:
InChI=1/2C4H9.2CH3O.Sn/c2*1-3-4-2;2*1-2;/h2*1,3-4H2,2H3;2*1H3;/q;;2*-1;+2/rC10H24O2Sn/c1-5-7-9-13(11-3,12-4)10-8-6-2/h5-10H2,1-4H3


name: Tributyltin hydroxide
cas: 1067-97-6
formula: C12H28OSn
inchikey: GMVHICBNQJYKSP-UHFFFAOYSA-M
norman_susdat_id: NS00080262
smiles: [OH-].CCCC[Sn+](CCCC)CCCC
inchi:
InChI=1/3C4H9.H2O.Sn/c3*1-3-4-2;;/h3*1,3-4H2,2H3;1H2;/q;;;;+1/p-1/rC12H27Sn.H2O/c1-4-7-10-13(11-8-5-2)12-9-6-3;/h4-12H2,1-3H3;1H2/q+1;/p-1


name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-N-[3-(triethoxysilyl)propyl]octane-1-sulfonamide
cas: 106790-26-5
dtxsid: DTXSID20896189
formula: C17H22F17NO5SSi
inchikey: VXIXTPSCZIRXQF-UHFFFAOYSA-N
norman_susdat_id: NS00109741
smiles: CCO[Si](CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OCC)OCC
inchi:
InChI=1S/C17H22F17NO5SSi/c1-4-38-42(39-5-2,40-6-3)9-7-8-35-41(36,37)17(33,34)15(28,29)13(24,25)11(20,21)10(18,19)12(22,23)14(26,27)16(30,31)32/h35H,4-9H2,1-3H3


name: Triclabendazole sulfone
cas: 106791-37-1
chemspiderid: 8515898
dtxsid: DTXSID60438406
formula: C14H9Cl3N2O3S1
inchikey: ZEIHWBIRYIXBSV-UHFFFAOYSA-N
norman_susdat_id: NS00017428
pubchem_cid: 10340439
smiles: CS(=O)(=O)C1=NC2=CC(=C(C=C2N1)Cl)OC3=C(C(=CC=C3)Cl)Cl
inchi:
InChI=1S/C14H9Cl3N2O3S/c1-23(20,21)14-18-9-5-8(16)12(6-10(9)19-14)22-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)


name: mivacurium
cas: 106791-40-6
chebiid: CHEBI:6958
chemspiderid: 4444509
formula: C58H80N2O14
inchikey: ILVYCEVXHALBSC-OTBYEXOQSA-N
norman_susdat_id: NS00007657
pubchem_cid: 5281042
inchi:
InChI=1S/C58H80N2O14/c1-59(25-21-41-35-47(63-3)49(65-5)37-43(41)45(59)29-39-31-51(67-7)57(71-11)52(32-39)68-8)23-17-27-73-55(61)19-15-13-14-16-20-56(62)74-28-18-24-60(2)26-22-42-36-48(64-4)50(66-6)38-44(42)46(60)30-40-33-53(69-9)58(72-12)54(34-40)70-10/h13-14,31-38,45-46H,15-30H2,1-12H3/q+2/b14-13+/t45-,46-,59?,60?/m1/s1

smiles:
COc1cc2CC[N+](C)(CCCOC(=O)CCC=CCCC(=O)OCCC[N+]3(C)CCc4cc(OC)c(OC)cc4[C@H]3Cc3cc(OC)c(OC)c(OC)c3)[C@H](Cc3cc(OC)c(OC)c(OC)c3)c2cc1OC


cas: 106796-59-2
dtxsid: DTXSID40893559
norman_susdat_id: NS00110339
name:
1,3,5,2,4,6-Triazatriphosphorine, 2,2,4,4,6,6-hexahydrotris[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]tris(2,2,3,3,3-pentafluoropropoxy)-


name: 2-(2-(4-Nonylphenoxy)ethoxy)acetic acid
cas: 106807-78-7
chemspiderid: 77810
dtxsid: DTXSID70147779
formula: C19H30O4
inchikey: RAQHOBRSMPMJIP-UHFFFAOYSA-N
norman_susdat_id: NS00011528
pubchem_cid: 86267
smiles: CCCCCCCCCc1ccc(OCCOCC(O)=O)cc1
inchi:
InChI=1S/C19H30O4/c1-2-3-4-5-6-7-8-9-17-10-12-18(13-11-17)23-15-14-22-16-19(20)21/h10-13H,2-9,14-16H2,1H3,(H,20,21)


cas: 106826-29-3
dtxsid: DTXSID80882947
norman_susdat_id: NS00111683
name:
2-Propenoic acid, 2-methyl-, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl ester, polymer with ethenyltriethoxysilane


name: Mivacurium chloride
cas: 106861-44-3
chebiid: CHEBI:6959
dtxsid: DTXSID5046649
formula: C58H80Cl2N2O14
inchikey: WMSYWJSZGVOIJW-ONUALHDOSA-L
norman_susdat_id: NS00076339
inchi:
InChI=1S/C58H80N2O14.2ClH/c1-59(25-21-41-35-47(63-3)49(65-5)37-43(41)45(59)29-39-31-51(67-7)57(71-11)52(32-39)68-8)23-17-27-73-55(61)19-15-13-14-16-20-56(62)74-28-18-24-60(2)26-22-42-36-48(64-4)50(66-6)38-44(42)46(60)30-40-33-53(69-9)58(72-12)54(34-40)70-10;;/h13-14,31-38,45-46H,15-30H2,1-12H3;2*1H/q+2;;/p-2/b14-13+;;/t45-,46-,59?,60?;;/m1../s1

smiles:
[Cl-].[Cl-].COC1=CC2=C(C=C1OC)[C@@H](CC1=CC(OC)=C(OC)C(OC)=C1)[N+](C)(CCCOC(=O)CCC=CCCC(=O)OCCC[N+]1(C)CCC3=CC(OC)=C(OC)C=C3[C@H]1CC1=CC(OC)=C(OC)C(OC)=C1)CC2


name: 1-(Perfluoro-n-octyl)dodecane
cas: 106873-67-0
dtxsid: DTXSID70381979
formula: C20H25F17
inchikey: XYGYVZPNAGJLRE-UHFFFAOYSA-N
norman_susdat_id: NS00111229
smiles: CCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C20H25F17/c1-2-3-4-5-6-7-8-9-10-11-12-13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h2-12H2,1H3


name: SAR102608
cas: 1068967-96-3
chemspiderid: 29787006
dtxsid: DTXSID8047391
formula: C20H16F1N5O1
inchikey: YNVKAENVJKEMOU-UHFFFAOYSA-N
norman_susdat_id: NS00015648
pubchem_cid: 25099474
smiles: CC1=CN(C2=C1C=C(C=C2)F)NC(=O)C3=CN=C(N=C3C)C4=CC=CC=N4
inchi:
InChI=1S/C20H16FN5O/c1-12-11-26(18-7-6-14(21)9-15(12)18)25-20(27)16-10-23-19(24-13(16)2)17-5-3-4-8-22-17/h3-11H,1-2H3,(H,25,27)


name: (R)-1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]ethane-1,2-diyl distearate
cas: 1069-79-0
chebiid: CHEBI:47766
formula: C41H82NO8P
inchikey: LVNGJLRDBYCPGB-LDLOPFEMSA-N
norman_susdat_id: NS00042368
pubchem_cid: NA
smiles: O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCCCC
inchi:
InChI=1/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)


name: 2,5-Pyrrolidinedione, 3-dodecyl-1-(1,2,2,6,6-pentamethyl-4-piperidinyl)-
cas: 106917-30-0
chemspiderid: 77677
dtxsid: DTXSID70869469
formula: C26H48N2O2
inchikey: SAEZGDDJKSBNPT-UHFFFAOYSA-N
norman_susdat_id: NS00007446
pubchem_cid: 86098
smiles: CCCCCCCCCCCCC1CC(=O)N(C2CC(C)(C)N(C)C(C)(C)C2)C1=O
inchi:
InChI=1S/C26H48N2O2/c1-7-8-9-10-11-12-13-14-15-16-17-21-18-23(29)28(24(21)30)22-19-25(2,3)27(6)26(4,5)20-22/h21-22H,7-20H2,1-6H3


name: 1-(1-Acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-3-dodecylpyrrolidine-2,5-dione
cas: 106917-31-1
chemspiderid: 2298757
dtxsid: DTXSID1044778
formula: C27H48N2O3
inchikey: VXTRPEFUPWORNH-UHFFFAOYSA-N
norman_susdat_id: NS00007960
pubchem_cid: 3034263
smiles: CCCCCCCCCCCCC1CC(=O)N(C2CC(C)(C)N(C(C)=O)C(C)(C)C2)C1=O
inchi:
InChI=1S/C27H48N2O3/c1-7-8-9-10-11-12-13-14-15-16-17-22-18-24(31)28(25(22)32)23-19-26(3,4)29(21(2)30)27(5,6)20-23/h22-23H,7-20H2,1-6H3


name: Flusulfamide
cas: 106917-52-6
chebiid: CHEBI:81801
chemspiderid: 77811
dtxsid: DTXSID9057929
formula: C13H7Cl2F3N2O4S1
inchikey: GNVDAZSPJWCIQZ-UHFFFAOYSA-N
norman_susdat_id: NS00015279
pubchem_cid: 86268
smiles: C1=CC(=C(C=C1[N+](=O)[O-])Cl)NS(=O)(=O)C2=CC(=C(C=C2)Cl)C(F)(F)F
inchi:
InChI=1S/C13H7Cl2F3N2O4S/c14-10-3-2-8(6-9(10)13(16,17)18)25(23,24)19-12-4-1-7(20(21)22)5-11(12)15/h1-6,19H


cas: 106939-34-8
chemspiderid: 2981086
dtxsid: DTXSID00356837
formula: C15H13F2N1O4
inchikey: TZSXJUSNOOBBOP-UHFFFAOYSA-N
norman_susdat_id: NS00007605
pubchem_cid: 3751628
smiles: CCOC(=O)c1cn2C(C)COc3c(F)c(F)cc(c23)c1=O
name:
Ethyl (3S)-9,10-difluoro-3-methyl-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylate

inchi:
InChI=1S/C15H13F2NO4/c1-3-21-15(20)9-5-18-7(2)6-22-14-11(17)10(16)4-8(12(14)18)13(9)19/h4-5,7H,3,6H2,1-2H3


name: Adefovir
cas: 106941-25-7
chebiid: CHEBI:2469
chemspiderid: 54252
dtxsid: DTXSID6046214
formula: C8H12N5O4P1
inchikey: SUPKOOSCJHTBAH-UHFFFAOYSA-N
norman_susdat_id: NS00001232
pubchem_cid: 60172
smiles: Nc1ncnc2n(CCOCP(O)(O)=O)cnc12
inchi:
InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)


name: N-(beta-Oxooctan-1-oyl)homoserine lactone
cas: 106983-27-1
dtxsid: DTXSID60163802
formula: C12H19NO4
inchikey: FXCMGCFNLNFLSH-JTQLQIEISA-N
norman_susdat_id: NS00069825
pubchem_cid: 127293
smiles: CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O
inchi:
InChI=1S/C12H19NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h10H,2-8H2,1H3,(H,13,15)/t10-/m0/s1


cas: 106990-43-6
chemspiderid: 143633
dtxsid: DTXSID9047122
formula: C132H250N32
inchikey: OWXXKGVQBCBSFJ-UHFFFAOYSA-N
norman_susdat_id: NS00002443
pubchem_cid: 163763
name:
1,5,8,12-Tetrakis[4,6-bis(N-butyl-N-1,2,2,6,6-pentamethyl-4-piperidylamino)-1,3,5-triazin-2-yl]-1,5,8,12-tetraazadodecane

inchi:
InChI=1S/C132H250N32/c1-49-57-71-157(97-81-117(9,10)147(41)118(11,12)82-97)109-135-105(136-110(143-109)158(72-58-50-2)98-83-119(13,14)148(42)120(15,16)84-98)133-67-65-69-155(107-139-113(161(75-61-53-5)101-89-125(25,26)151(45)126(27,28)90-101)145-114(140-107)162(76-62-54-6)102-91-127(29,30)152(46)128(31,32)92-102)79-80-156(108-141-115(163(77-63-55-7)103-93-129(33,34)153(47)130(35,36)94-103)146-116(142-108)164(78-64-56-8)104-95-131(37,38)154(48)132(39,40)96-104)70-66-68-134-106-137-111(159(73-59-51-3)99-85-121(17,18)149(43)122(19,20)86-99)144-112(138-106)160(74-60-52-4)100-87-123(21,22)150(44)124(23,24)88-100/h97-104H,49-96H2,1-48H3,(H,133,135,136,143)(H,134,137,138,144)

smiles:
CCCCN(C1CC(C)(C)N(C)C(C)(C)C1)c1nc(NCCCN(CCN(CCCNc2nc(nc(n2)N(CCCC)C2CC(C)(C)N(C)C(C)(C)C2)N(CCCC)C2CC(C)(C)N(C)C(C)(C)C2)c2nc(nc(n2)N(CCCC)C2CC(C)(C)N(C)C(C)(C)C2)N(CCCC)C2CC(C)(C)N(C)C(C)(C)C2)c2nc(nc(n2)N(CCCC)C2CC(C)(C)N(C)C(C)(C)C2)N(CCCC)C2CC(C)(C)N(C)C(C)(C)C2)nc(n1)N(CCCC)C1CC(C)(C)N(C)C(C)(C)C1


name: Tetradecamethylcycloheptasiloxane
cas: 107-50-6
chebiid: CHEBI:87988
dtxsid: DTXSID8059348
formula: C14H42O7Si7
inchikey: GSANOGQCVHBHIF-UHFFFAOYSA-N
norman_susdat_id: NS00041292
pubchem_cid: 7874
smiles: O1[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si]1(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C
inchi:
InChI=1/C14H42O7Si7/c1-22(2)15-23(3,4)17-25(7,8)19-27(11,12)21-28(13,14)20-26(9,10)18-24(5,6)16-22/h1-14H3


name: Linear polydimethylsiloxane n=9
cas: 107-53-9
chemspiderid: 60305
dtxsid: DTXSID2059350
formula: C24H72O10Si11
inchikey: FVJWDHCWIYKORU-UHFFFAOYSA-N
norman_susdat_id: NS00095792
pubchem_cid: 66946
inchi:
InChI=1S/C24H72O10Si11/c1-35(2,3)25-37(7,8)27-39(11,12)29-41(15,16)31-43(19,20)33-45(23,24)34-44(21,22)32-42(17,18)30-40(13,14)28-38(9,10)26-36(4,5)6/h1-24H3

smiles:
C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C


name: N,N-Dimethyl-N-octadecyloctadecan-1-aminium
cas: 107-64-2
chemspiderid: 7592
dtxsid: DTXSID00859191
formula: C38H80N1
inchikey: OGQYPPBGSLZBEG-UHFFFAOYSA-N
norman_susdat_id: NS00013644
pubchem_cid: 7880
smiles: CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC
inchi:
InChI=1S/C38H80N.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-38H2,1-4H3;1H/q+1;/p-1


name: Trioctylaluminium
cas: 1070-00-4
formula: C24H51Al
inchikey: LFXVBWRMVZPLFK-UHFFFAOYSA-N
norman_susdat_id: NS00079309
smiles: CCCCCCCC[Al](CCCCCCCC)CCCCCCCC
inchi:
InChI=1/3C8H17.Al/c3*1-3-5-7-8-6-4-2;/h3*1,3-8H2,2H3;/rC24H51Al/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3


name: 1-Decanamine, N,N-didecyl-
cas: 1070-01-5
chemspiderid: 13430
dtxsid: DTXSID6061448
formula: C30H63N1
inchikey: COFKFSSWMQHKMD-UHFFFAOYSA-N
norman_susdat_id: NS00023434
pubchem_cid: 14049
smiles: CCCCCCCCCCN(CCCCCCCCCC)CCCCCCCCCC
inchi:
InChI=1S/C30H63N/c1-4-7-10-13-16-19-22-25-28-31(29-26-23-20-17-14-11-8-5-2)30-27-24-21-18-15-12-9-6-3/h4-30H2,1-3H3


name: (R)-2,3-bis(hexadecyloxy)propan-1-ol
cas: 1070-08-2
dtxsid: DTXSID50910206
formula: C35H72O3
inchikey: YQDJMFFVPVZWNK-PGUFJCEWSA-N
norman_susdat_id: NS00041895
pubchem_cid: 12401088
smiles: OCC(OCCCCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCC
inchi:
InChI=1/C35H72O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-34-35(33-36)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36H,3-34H2,1-2H3


cas: 107097-76-7
dtxsid: DTXSID80882962
norman_susdat_id: NS00111684
name:
1,3-Isobenzofurandione, polymer with .alpha.-fluoro-.omega.-(oxiranylmethyl)poly(difluoromethylene) and (phenoxymethyl)oxirane


name: Loxiglumide
cas: 107097-80-3
chebiid: CHEBI:135747
dtxsid: DTXSID50152604
formula: C21H30Cl2N2O5
inchikey: QNQZBKQEIFTHFZ-GOSISDBHSA-N
norman_susdat_id: NS00069223
pubchem_cid: 65937
smiles: CCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1
inchi:
InChI=1S/C21H30Cl2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27)/t18-/m1/s1


name: Pentanoic acid, 5-[hydroxy(4-nitrophenoxy)phosphinyl]-
cas: 107099-17-2
dtxsid: DTXSID30332149
formula: C11H14NO7P
inchikey: XVVZSEXTAACTPS-UHFFFAOYSA-N
norman_susdat_id: NS00069138
pubchem_cid: 444283
smiles: O=C(O)CCCC[P@@](=O)(O)Oc1ccc([N+](=O)[O-])cc1
inchi:
InChI=1S/C11H14NO7P/c13-11(14)3-1-2-8-20(17,18)19-10-6-4-9(5-7-10)12(15)16/h4-7H,1-3,8H2,(H,13,14)(H,17,18)


cas: 1071022-25-7
dtxsid: DTXSID20882749
norman_susdat_id: NS00109614
name:
2-Propenoic acid, polymers, 2-methyl-, polymer with 2-(diethylamino)ethyl 2-methyl-2-propenoate, 2-propenoic acid and 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methyl-2-propenoate


cas: 1071022-26-8
dtxsid: DTXSID10882753
norman_susdat_id: NS00109262
name:
2-Propenoic acid, 2-methyl-, polymer with 2-(diethylamino)ethyl 2-methyl-2-propenoate, 2-propenoic acid and 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methyl-2-propenoate, acetate


name: Perindopril erbumine
cas: 107133-36-8
chebiid: CHEBI:8025
dtxsid: DTXSID1044198
formula: C23H43N3O5
inchikey: IYNMDWMQHSMDDE-MHXJNQAMSA-N
norman_susdat_id: NS00076190
smiles: CC(C)(C)N.CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(O)=O)C(=O)OCC
inchi:
InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1


name: 4-(4,4-Dimethyl-3-oxopyrazolidin-1-yl)benzoic acid
cas: 107144-30-9
chemspiderid: 13299980
dtxsid: DTXSID80572139
formula: C12H14N2O3
inchikey: RZSMYBKVQYILRO-UHFFFAOYSA-N
norman_susdat_id: NS00003554
pubchem_cid: 15374885
smiles: CC1(C)CN(NC1=O)c1ccc(cc1)C(O)=O
inchi:
InChI=1S/C12H14N2O3/c1-12(2)7-14(13-11(12)17)9-5-3-8(4-6-9)10(15)16/h3-6H,7H2,1-2H3,(H,13,17)(H,15,16)


name: Lead distearate
cas: 1072-35-1
formula: C18H36O2.1/2Pb
inchikey: UQLDLKMNUJERMK-UHFFFAOYSA-L
norman_susdat_id: NS00079554
smiles: [Pb+2].[O-]C(=O)CCCCCCCCCCCCCCCCC.[O-]C(=O)CCCCCCCCCCCCCCCCC
inchi:
InChI=1/2C18H36O2.Pb.2H/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h2*2-17H2,1H3,(H,19,20);;;/q;;+4;;/p-2/r2C18H36O2.H2Pb/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);1H2/q;;+4/p-2


name: 2-[(1S)-2-Formyl-1,3,3-trimethylcyclohexyl]-4-hydroxy-5-isopropylbenzaldehyde
cas: 1072444-55-3
chemspiderid: 57257006
formula: C20H28O3
inchikey: WFKAJHXRTWDPAT-UHFFFAOYSA-N
norman_susdat_id: NS00067913
pubchem_cid: 73193939
inchi:
InChI=1S/C20H28O3/c1-13(2)15-9-14(11-21)16(10-17(15)23)20(5)8-6-7-19(3,4)18(20)12-22/h9-13,18,23H,6-8H2,1-5H3


name: SID: 124955652
cas: 1072833-77-2
chebiid: CHEBI:90942
formula: C14H19BCl2N2O4
inchikey: MXAYKZJJDUDWDS-LBPRGKRZSA-N
norman_susdat_id: NS00073560
pubchem_cid: 25183872
smiles: CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O
inchi:
InChI=1S/C14H19BCl2N2O4/c1-8(2)5-12(15(22)23)19-13(20)7-18-14(21)10-6-9(16)3-4-11(10)17/h3-4,6,8,12,22-23H,5,7H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1


name: N-(2-hydroxyethyl)-N'-{1-methyl-1-[3-(1-methylethenyl)phenyl]ethyl}urea
cas: 1072896-13-9
chemspiderid: NA
formula: C15H22N2O2
inchikey: KAODWGNGVLOIAS-UHFFFAOYSA-N
norman_susdat_id: NS00004384
pubchem_cid: 89166893
smiles: CC(=C)c1cccc(c1)C(C)(C)NC(=O)NCCO
inchi:
InChI=1S/C15H22N2O2/c1-11(2)12-6-5-7-13(10-12)15(3,4)17-14(19)16-8-9-18/h5-7,10,18H,1,8-9H2,2-4H3,(H2,16,17,19)


name: Benzovindiflupyr
cas: 1072957-71-1
chebiid: CHEBI:83097
chemspiderid: 28945614
dtxsid: DTXSID8057930
formula: C18H15Cl2F2N3O1
inchikey: CCCGEKHKTPTUHJ-UHFFFAOYSA-N
norman_susdat_id: NS00007313
pubchem_cid: 53491464
smiles: Cn1cc(C(=O)Nc2cccc3C4CCC(C4=C(Cl)Cl)c23)c(n1)C(F)F
inchi:
InChI=1S/C18H15Cl2F2N3O/c1-25-7-11(15(24-25)17(21)22)18(26)23-12-4-2-3-8-9-5-6-10(13(8)12)14(9)16(19)20/h2-4,7,9-10,17H,5-6H2,1H3,(H,23,26)


name: Defactinib
cas: 1073154-85-4
formula: C20H21F3N8O3S
inchikey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
norman_susdat_id: NS00073320
pubchem_cid: 25117126
smiles: CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
inchi:
InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30)


name: 5-{5-[2,6-Dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methyl-1,2-oxazole
cas: 107355-45-3
chebiid: CHEBI:10029
dtxsid: DTXSID90910301
formula: C18H20Cl2N2O3
inchikey: JJDHAOLOHQTGMG-UHFFFAOYSA-N
norman_susdat_id: NS00068542
pubchem_cid: 441048
smiles: Cc1cc(CCCCCOc2c(Cl)cc(C3=NCCO3)cc2Cl)on1
inchi:
InChI=1S/C18H20Cl2N2O3/c1-12-9-14(25-22-12)5-3-2-4-7-23-17-15(19)10-13(11-16(17)20)18-21-6-8-24-18/h9-11H,2-8H2,1H3


name: Win 56291
cas: 107355-76-0
dtxsid: DTXSID90148021
formula: C16H16Cl2N2O3
inchikey: TUGBWRGTMLOFAX-UHFFFAOYSA-N
norman_susdat_id: NS00068547
pubchem_cid: 129539
smiles: Cc1cc(CCCOc2c(Cl)cc(C3=NCCO3)cc2Cl)on1
inchi:
InChI=1S/C16H16Cl2N2O3/c1-10-7-12(23-20-10)3-2-5-21-15-13(17)8-11(9-14(15)18)16-19-4-6-22-16/h7-9H,2-6H2,1H3


cas: 1073607-50-7
inchikey: BENBNUPVBQOHMS-UHFFFAOYSA-N
norman_susdat_id: NS00078077
name:
4-{2-[2-(2-Chloro-3-{2-[1,1-dimethyl-3-(4-sulfobutyl)-1H-benzo[e]indolium-2-yl]vinyl}cyclohex-2-en-1-ylidene)ethylidene]-1,1-dimethyl-1,2-dihydro-3H-benzo[e]indol-3-yl}butane-1-sulfonate ammoniate (1:1)

smiles:
ClC1=C(CCC/C/1=CC=C/1N(CCCCS(=O)(=O)[O-])c2c(C1(C)C)c1ccccc1cc2)/C=C/C1=[N+](CCCCS(=O)(=O)[O-])c2c(C1(C)C)c1ccccc1cc2.[NH4]


cas: 107368-63-8
dtxsid: DTXSID80896529
formula: C15H13F17O4
inchikey: JXPUKRLBUAVXEM-UHFFFAOYSA-N
norman_susdat_id: NS00111830
smiles: CC(OC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(C)(C)C
name:
3,3-Dimethylbutan-2-yl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate

inchi:
InChI=1/C15H13F17O4/c1-5(7(2,3)4)34-6(33)8(16,11(20,21)22)35-15(31,32)10(19,13(26,27)28)36-14(29,30)9(17,18)12(23,24)25/h5H,1-4H3


name: Ginkgolide j
cas: 107438-79-9
formula: C20H24O10
inchikey: LMEHVEUFNRJAAV-UKWFQYJJSA-N
norman_susdat_id: NS00070448
pubchem_cid: 11154476
inchi:
InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11-,15+,17-,18+,19-,20-/m1/s1

smiles:
C[C@@H]1C(=O)O[C@H]2C[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@H]5O)[C@]21O


name: Ziconotide
cas: 107452-89-1
chemspiderid: 17291932
dtxsid: DTXSID60883174
formula: C102H172N36O32S7
inchikey: BPKIMPVREBSLAJ-QTBYCLKRSA-N
norman_susdat_id: NS00068028
pubchem_cid: 16135415
inchi:
InChI=1S/C102H172N36O32S7/c1-50(2)34-63-91(161)127-62(26-33-171-5)90(160)129-64(35-53-22-24-54(143)25-23-53)92(162)130-65(36-78(148)149)93(163)135-72-48-175-173-45-69(80(108)150)133-86(156)58(18-8-12-29-105)121-76(146)39-117-85(155)66(41-139)131-88(158)61(21-15-32-114-102(111)112)126-96(166)70-46-176-177-47-71(97(167)132-68(43-141)95(165)125-60(87(157)128-63)20-14-31-113-101(109)110)134-89(159)59(19-9-13-30-106)123-81(151)51(3)119-74(144)37-115-83(153)56(16-6-10-27-103)120-75(145)38-116-84(154)57(17-7-11-28-104)124-82(152)55(107)44-172-174-49-73(137-98(72)168)99(169)138-79(52(4)142)100(170)118-40-77(147)122-67(42-140)94(164)136-70/h22-25,50-52,55-73,79,139-143H,6-21,26-49,103-107H2,1-5H3,(H2,108,150)(H,115,153)(H,116,154)(H,117,155)(H,118,170)(H,119,144)(H,120,145)(H,121,146)(H,122,147)(H,123,151)(H,124,152)(H,125,165)(H,126,166)(H,127,161)(H,128,157)(H,129,160)(H,130,162)(H,131,158)(H,132,167)(H,133,156)(H,134,159)(H,135,163)(H,136,164)(H,137,168)(H,138,169)(H,148,149)(H4,109,110,113)(H4,111,112,114)/t51-,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,79-/m0/s1

smiles:
[H]/N=C(/N)NCCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H]2C(=O)N[C@H]3CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC3=O)[C@@H](C)O)CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)O)Cc4ccc(cc4)O)CCSC)CC(C)C)CCCN/C(=N[H])/N)CO)CCCCN)C)CCCCN)CCCCN)N)C(=O)N)CCCCN)CO


cas: 107479-06-1
chemspiderid: 28719643
dtxsid: DTXSID60545881
formula: C25H32N4O2
inchikey: PUKBPIIUNNWYDU-UHFFFAOYSA-N
norman_susdat_id: NS00006333
pubchem_cid: 13651385
smiles: CC(=C)C(=O)NCc1cc(cc(c1O)-n1nc2ccccc2n1)C(C)(C)CC(C)(C)C
name:
N-{[3-(2H-Benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl}-2-methylprop-2-enamide

inchi:
InChI=1S/C25H32N4O2/c1-16(2)23(31)26-14-17-12-18(25(6,7)15-24(3,4)5)13-21(22(17)30)29-27-19-10-8-9-11-20(19)28-29/h8-13,30H,1,14-15H2,2-7H3,(H,26,31)


name: C15-LAS m=12, n=2
cas: 107514-80-7
chemspiderid: 159850
dtxsid: DTXSID80860447
formula: C21H36O3S
inchikey: LBECBDBROSKIAC-UHFFFAOYSA-N
norman_susdat_id: NS00094981
pubchem_cid: 183832
smiles: CCCCCCCCCCCCC(CC)c1ccc(cc1)S(=O)(=O)O
inchi:
InChI=1S/C21H36O3S/c1-3-5-6-7-8-9-10-11-12-13-14-19(4-2)20-15-17-21(18-16-20)25(22,23)24/h15-19H,3-14H2,1-2H3,(H,22,23,24)


name: Calophyn
cas: 107534-93-0
chebiid: CHEBI:94153
dtxsid: DTXSID00148077
formula: C20H24O4
inchikey: QDDILOVMGWUNGD-UONOGXRCSA-N
norman_susdat_id: NS00070823
pubchem_cid: 10404245
smiles: COc1cc(C[C@H](C)[C@H](C)Cc2ccc3c(c2)OCO3)ccc1O
inchi:
InChI=1S/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3/t13-,14+/m0/s1


name: Tebuconazole
cas: 107534-96-3
chebiid: CHEBI:83779
chemspiderid: 77680
dtxsid: DTXSID9032113
formula: C16H22Cl1N3O1
inchikey: PXMNMQRDXWABCY-UHFFFAOYSA-N
norman_susdat_id: NS00000280
pubchem_cid: 86102
smiles: CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O
eea_notation: CAS_107534-96-3
inchi:
InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3


name: (2S)-2-Pyrrolidinyl-bis(4-(perfluorohexyl)phenyl)methanol
cas: 1075687-38-5
dtxsid: DTXSID80897470
formula: C29H17F26NO
inchikey: ICXAVRGKJJLQDO-INIZCTEOSA-N
norman_susdat_id: NS00111864
inchi:
InChI=1S/C29H17F26NO/c30-18(31,20(34,35)22(38,39)24(42,43)26(46,47)28(50,51)52)14-7-3-12(4-8-14)17(57,16-2-1-11-56-16)13-5-9-15(10-6-13)19(32,33)21(36,37)23(40,41)25(44,45)27(48,49)29(53,54)55/h3-10,16,56-57H,1-2,11H2/t16-/m0/s1

smiles:
[H][C@]1(CCCN1)C(O)(C1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F


name: n-benzyl-4-sulfamoyl-benzamide
cas: 107619-27-2
dtxsid: DTXSID80274429
formula: C14H14N2O3S
inchikey: CZKNSZUJCJHTTM-UHFFFAOYSA-N
norman_susdat_id: NS00068287
pubchem_cid: 4347
smiles: NS(=O)(=O)c1ccc(C(=O)NCc2ccccc2)cc1
inchi:
InChI=1S/C14H14N2O3S/c15-20(18,19)13-8-6-12(7-9-13)14(17)16-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17)(H2,15,18,19)


name: Cetirizine N-oxide
cas: 1076199-80-8
chemspiderid: 21896624
dtxsid: DTXSID90891484
formula: C21H25Cl1N2O4
inchikey: IVDOUUOLLFEMJQ-UHFFFAOYSA-N
norman_susdat_id: NS00000627
pubchem_cid: 45038602
smiles: C1C[N+](CCN1C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl)(CCOCC(=O)O)[O-]
inchi:
InChI=1S/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)


name: Cefepime
cas: 107648-80-6
chebiid: CHEBI:59349
dtxsid: DTXSID80872404
formula: C19H25N6O5S2
inchikey: HVFLCNVBZFFHBT-ZKDACBOMSA-O
norman_susdat_id: NS00099029
pubchem_cid: 5491295
smiles: CO/N=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1
inchi:
InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/p+1/b23-12-/t13-,17-/m1/s1


name: Eplerenone
cas: 107724-20-9
chebiid: CHEBI:31547
chemspiderid: 10203511
dtxsid: DTXSID2046094
formula: C24H30O6
inchikey: JUKPWJGBANNWMW-VWBFHTRKSA-N
norman_susdat_id: NS00005985
pubchem_cid: 443872
smiles: COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]22CCC(=O)O2)[C@H]13
inchi:
InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1


name: Zafirlukast
cas: 107753-78-6
chebiid: CHEBI:10100
dtxsid: DTXSID5023746
formula: C31H33N3O6S
inchikey: YEEZWCHGZNKEEK-UHFFFAOYSA-N
norman_susdat_id: NS00068414
pubchem_cid: 5717
smiles: COc1cc(/C(O)=N/S(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
inchi:
InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)


name: Ioxilan
cas: 107793-72-6
chebiid: CHEBI:135884
chemspiderid: 3612
dtxsid: DTXSID0048717
formula: C18H24I3N3O8
inchikey: UUMLTINZBQPNGF-UHFFFAOYSA-N
norman_susdat_id: NS00007847
pubchem_cid: 3743
smiles: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I
inchi:
InChI=1S/C18H24I3N3O8/c1-8(28)24(5-10(30)7-27)16-14(20)11(17(31)22-2-3-25)13(19)12(15(16)21)18(32)23-4-9(29)6-26/h9-10,25-27,29-30H,2-7H2,1H3,(H,22,31)(H,23,32)


name: PF-04418948
cas: 1078166-57-0
dtxsid: DTXSID80148292
formula: C23H20FNO5
inchikey: LWJGMYMNSNVCEM-UHFFFAOYSA-N
norman_susdat_id: NS00073088
pubchem_cid: 25114442
smiles: COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1
inchi:
InChI=1S/C23H20FNO5/c1-29-19-8-4-17-11-20(9-5-16(17)10-19)30-14-23(22(27)28)12-25(13-23)21(26)15-2-6-18(24)7-3-15/h2-11H,12-14H2,1H3,(H,27,28)


name: Carbinoxamine
cas: 1078492-16-6
chebiid: CHEBI:59329
dtxsid: DTXSID40204146
formula: C16H19ClN2O
inchikey: OJFSXZCBGQGRNV-INIZCTEOSA-N
norman_susdat_id: NS00099172
pubchem_cid: 170336
smiles: CN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1
inchi:
InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3/t16-/m0/s1


name: Exemestane
cas: 107868-30-4
chebiid: CHEBI:4953
chemspiderid: 3659700
dtxsid: DTXSID5023037
formula: C20H24O2
inchikey: BFYIZQONLCFLEV-DAELLWKTSA-N
norman_susdat_id: NS00000304
pubchem_cid: 60198
smiles: CC12CCC3C(C1CCC2=O)CC(=C)C4=CC(=O)C=CC34C
inchi:
InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1


cas: 107869-45-4
chemspiderid: 321930
dtxsid: DTXSID40659879
formula: C10H15N1O2S1
inchi: InChI=1S/C10H15NO2S/c1-9(2)7-3-4-10(9)6-14(12,13)11-8(10)5-7/h7H,3-6H2,1-2H3
inchikey: ZAHOEBNYVSWBBW-UHFFFAOYSA-N
norman_susdat_id: NS00007218
pubchem_cid: 362687
smiles: CC1(C)C2CCC11CS(=O)(=O)N=C1C2
name:
(6R)-8,8-Dimethyl-4,5,6,7-tetrahydro-3a,6-methano-2lambda~6~-2lambda~6~,1-benzothiazole-2,2(3H)-dione


cas: 1078715-61-3
dtxsid: DTXSID30882917
norman_susdat_id: NS00109974
name:
1-Propanaminium, 3-amino-N-(carboxymethyl)-N,N-dimethyl-, N-[2-[(.gamma.-.omega.-perfluoro-C4-20-alkyl)thio]acetyl] derivs., inner salts


name: 6'-O-Apiosylebuloside
cas: 107882-65-5
formula: C26H40O14
inchikey: VKYOWGROFJYPNK-DEGRALJSSA-N
norman_susdat_id: NS00093972
smiles:
CC(C)CC(=O)O[C@H]1[C@@H]2[C@@H](C)C(=O)C[C@@H]2C(=CO1)CO[C@H]1[C@H](C([C@@H](C(CO)O1)OC1C(C(CO)(CO1)O)O)O)O


name: 3,3-Dimethyl-5-(2,2,3-trimethyl-3-cyclopenten-1-yl)-4-penten-2-ol
cas: 107898-54-4
chemspiderid: 23349145
dtxsid: DTXSID7051551
formula: C15H26O1
inchikey: QZFSNJAQFWEXEA-UHFFFAOYSA-N
norman_susdat_id: NS00019505
pubchem_cid: 53425103
smiles: CC(O)C(C)(C)C=CC1CC=C(C)C1(C)C
inchi:
InChI=1S/C15H26O/c1-11-7-8-13(15(11,5)6)9-10-14(3,4)12(2)16/h7,9-10,12-13,16H,8H2,1-6H3/b10-9+/t12-,13+/m0/s1


name: 4,4'-(9H-Fluorene-9,9-diyl)bis(2-chloroaniline)
cas: 107934-68-9
chemspiderid: 10617744
dtxsid: DTXSID60619152
formula: C25H18Cl2N2
inchikey: CIZUMWWHWPJAAK-UHFFFAOYSA-N
norman_susdat_id: NS00001446
pubchem_cid: 21872159
smiles: Nc1ccc(cc1Cl)C1(c2ccccc2-c2ccccc12)c1ccc(N)c(Cl)c1
inchi:
InChI=1S/C25H18Cl2N2/c26-21-13-15(9-11-23(21)28)25(16-10-12-24(29)22(27)14-16)19-7-3-1-5-17(19)18-6-2-4-8-20(18)25/h1-14H,28-29H2


name: N-[6-amino-5-(2-chloro-5-methoxyphenyl)pyridin-2-yl]-1-methyl-1h-pyrazole-5-carboxamide
cas: 1079400-07-9
formula: C17H16ClN5O2
inchikey: ZRJGMDIPCQOGNI-UHFFFAOYSA-N
norman_susdat_id: NS00073355
pubchem_cid: 57582353
smiles: COc1ccc(Cl)c(-c2ccc(NC(=O)c3ccnn3C)nc2N)c1
inchi:
InChI=1S/C17H16ClN5O2/c1-23-14(7-8-20-23)17(24)22-15-6-4-11(16(19)21-15)12-9-10(25-2)3-5-13(12)18/h3-9H,1-2H3,(H3,19,21,22,24)


name: Hexanedioic acid, bis(1-methylheptyl) ester
cas: 108-63-4
chemspiderid: 7495
dtxsid: DTXSID6026795
formula: C22H42O4
inchikey: RTUMJAGKSDIHOW-UHFFFAOYNA-N
norman_susdat_id: NS00020560
pubchem_cid: NA
smiles: CCCCCCC(C)OC(=O)CCCCC(=O)OC(C)CCCCCC
inchi:
InChI=1S/C22H42O4/c1-5-7-9-11-15-19(3)25-21(23)17-13-14-18-22(24)26-20(4)16-12-10-8-6-2/h19-20H,5-18H2,1-4H3/t19-,20-/m1/s1


name: Zamicastat
cas: 1080028-80-3
dtxsid: DTXSID80148358
formula: C21H21F2N3OS
inchikey: ZSSLCFLHEFXANG-GOSISDBHSA-N
norman_susdat_id: NS00072549
smiles: Fc1cc(F)c2c(c1)C[C@@H](n1c(CCNCc3ccccc3)c[nH]c1=S)CO2
inchi:
InChI=1S/C21H21F2N3OS/c22-16-8-15-9-18(13-27-20(15)19(23)10-16)26-17(12-25-21(26)28)6-7-24-11-14-4-2-1-3-5-14/h1-5,8,10,12,18,24H,6-7,9,11,13H2,(H,25,28)/t18-/m1/s1


name: Tilmicosin
cas: 108050-54-0
chemspiderid: 4445656
dtxsid: DTXSID5046011
formula: C46H80N2O13
inchikey: JTSDBFGMPLKDCD-XVFHVFLVSA-N
norman_susdat_id: NS00009319
pubchem_cid: 5282521
inchi:
InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/b15-14+,25-19+/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-/m1/s1

smiles:
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC


cas: 108083-43-8
dtxsid: DTXSID8029074
norman_susdat_id: NS00113441
name:
Gases, petroleum, extractive, C4-6, isopentene-rich, reaction products with methanol, byproducts from


cas: 108144-05-4
dtxsid: DTXSID70882895
norman_susdat_id: NS00111339
name:
1-Propene, 1,1,2,3,3,3-hexafluoro-, polymer with (2-bromo-1,1,2,2-tetrafluoroethoxy)trifluoroethene, 1,1-difluoroethene and tetrafluoroethene


name: 4(1H)-Quinazolinone, 2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-
cas: 108173-53-1
chemspiderid: 57016
dtxsid: DTXSID1067411
formula: C21H19N3O3
inchikey: WFUSRMKEOWVDPU-UHFFFAOYSA-N
norman_susdat_id: NS00020924
pubchem_cid: 63353
smiles: CCN(CC)c1ccc2cc(c(=O)oc2c1)c1nc2ccccc2c(=O)[nH]1
inchi:
InChI=1S/C21H19N3O3/c1-3-24(4-2)14-10-9-13-11-16(21(26)27-18(13)12-14)19-22-17-8-6-5-7-15(17)20(25)23-19/h5-12H,3-4H2,1-2H3,(H,22,23,25)


name: N-(5,6,7,8-Tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazol-2-amine
cas: 1082-57-1
chebiid: CHEBI:134893
chemspiderid: 5323
dtxsid: DTXSID5046936
formula: C13H17N3
inchikey: QQJLHRRUATVHED-UHFFFAOYSA-N
norman_susdat_id: NS00004351
pubchem_cid: 5524
smiles: C1CN=C(Nc2cccc3CCCCc23)N1
inchi:
InChI=1S/C13H17N3/c1-2-6-11-10(4-1)5-3-7-12(11)16-13-14-8-9-15-13/h3,5,7H,1-2,4,6,8-9H2,(H2,14,15,16)


name: Pf-4447943
cas: 1082744-20-4
formula: C20H25N7O2
inchikey: IWXUVYOOUMLUTQ-CZUORRHYSA-N
norman_susdat_id: NS00072900
smiles: C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
inchi:
InChI=1S/C20H25N7O2/c1-13-10-26(12-17-21-5-2-6-22-17)11-16(13)18-24-19-15(20(28)25-18)9-23-27(19)14-3-7-29-8-4-14/h2,5-6,9,13-14,16H,3-4,7-8,10-12H2,1H3,(H,24,25,28)/t13-,16-/m1/s1


name: Ly-2584702
cas: 1082949-67-4
formula: C21H19F4N7
inchikey: FYXRSVDHGLUMHB-UHFFFAOYSA-N
norman_susdat_id: NS00072565
smiles: Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc3[nH]ncc23)CC1
inchi:
InChI=1S/C21H19F4N7/c1-31-10-17(13-2-3-16(22)15(8-13)21(23,24)25)29-19(31)12-4-6-32(7-5-12)20-14-9-28-30-18(14)26-11-27-20/h2-3,8-12H,4-7H2,1H3,(H,26,27,28,30)


name: tert-Butyl 3-(6-amino-3-methylpyridin-2-yl)benzoate
cas: 1083057-14-0
chemspiderid: 24582429
dtxsid: DTXSID00670429
formula: C17H20N2O2
inchikey: RZGNTHQZYZRDDB-UHFFFAOYSA-N
norman_susdat_id: NS00009011
pubchem_cid: 45480517
smiles: Cc1ccc(N)nc1-c1cccc(c1)C(=O)OC(C)(C)C
inchi:
InChI=1S/C17H20N2O2/c1-11-8-9-14(18)19-15(11)12-6-5-7-13(10-12)16(20)21-17(2,3)4/h5-10H,1-4H3,(H2,18,19)


name: Temafloxacin
cas: 108319-06-8
chebiid: CHEBI:77796
chemspiderid: 54143
dtxsid: DTXSID7044132
formula: C21H18F3N3O3
inchikey: QKDHBVNJCZBTMR-UHFFFAOYSA-N
norman_susdat_id: NS00003171
pubchem_cid: 60021
smiles: CC1CN(CCN1)c1cc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F
inchi:
InChI=1S/C21H18F3N3O3/c1-11-9-26(5-4-25-11)19-8-18-13(7-16(19)24)20(28)14(21(29)30)10-27(18)17-3-2-12(22)6-15(17)23/h2-3,6-8,10-11,25H,4-5,9H2,1H3,(H,29,30)


