# cl_id

name: tert-butyl 2-((1H-pyrrolo[2,3-b]pyridin-5-yl)oxy)-4-bromobenzoate
cas: 1628047-84-6
chemspiderid: 44210092
formula: C18H17Br1N2O3
inchikey: QTUZSJSEZUZNAS-UHFFFAOYSA-N
norman_susdat_id: NS00002581
pubchem_cid: 86269454
smiles: CC(C)(C)OC(=O)c1ccc(Br)cc1Oc1cnc2[nH]ccc2c1
inchi:
InChI=1S/C18H17BrN2O3/c1-18(2,3)24-17(22)14-5-4-12(19)9-15(14)23-13-8-11-6-7-20-16(11)21-10-13/h4-10H,1-3H3,(H,20,21)


cas: 1628047-90-4
chemspiderid: NA
formula: C37H43Cl1N4O3
inchikey: CUSIUFCMSSAJNP-UHFFFAOYSA-N
norman_susdat_id: NS00002481
pubchem_cid: 87054959
smiles: CC(C)(C)OC(=O)c1ccc(cc1Oc1cnc2[nH]ccc2c1)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1
name:
Tert-butyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethyl-cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate

inchi:
InChI=1S/C37H43ClN4O3/c1-36(2,3)45-35(43)31-11-10-29(21-33(31)44-30-20-26-13-15-39-34(26)40-23-30)42-18-16-41(17-19-42)24-27-12-14-37(4,5)22-32(27)25-6-8-28(38)9-7-25/h6-11,13,15,20-21,23H,12,14,16-19,22,24H2,1-5H3,(H,39,40)


name: Caspofungin
cas: 162808-62-0
chemspiderid: 2104821
dtxsid: DTXSID30873204
formula: C52H88N10O15
inchikey: JYIKNQVWKBUSNH-GNOZHQIZSA-N
norman_susdat_id: NS00001374
pubchem_cid: 468682
inchi:
InChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46-/m1/s1

smiles:
CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@H](O)CCN


name: 2-(hexahydro-1H-azepin-1-yl)ethyl a-cyclohexylthiophene-3-acetate, compound with citric acid (1:1)
cas: 16286-69-4
formula: C20H31NO2S.C6H8O7
inchikey: XMGJGSKRRWXOIF-UHFFFAOYSA-N
norman_susdat_id: NS00087024
smiles: OC(=O)CC(O)(CC(=O)O)C(=O)O.O=C(OCCN1CCCCCC1)C(C2CCCCC2)c3ccsc3
inchi:
InChI=1/C20H31NO2S.C6H8O7/c22-20(23-14-13-21-11-6-1-2-7-12-21)19(18-10-15-24-16-18)17-8-4-3-5-9-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h10,15-17,19H,1-9,11-14H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)


name: UR-144 N-(5-Bromopentyl) analog
cas: 1628690-26-5
chemspiderid: 29341419
formula: C21H28Br1N1O1
inchikey: HEWSXAZQMCDEMO-UHFFFAOYSA-N
norman_susdat_id: NS00017346
pubchem_cid: 91741279
smiles: CC1(C(C1(C)C)C(=O)C2=CN(C3=CC=CC=C32)CCCCCBr)C
inchi:
InChI=1S/C21H28BrNO/c1-20(2)19(21(20,3)4)18(24)16-14-23(13-9-5-8-12-22)17-11-7-6-10-15(16)17/h6-7,10-11,14,19H,5,8-9,12-13H2,1-4H3


name: (Phenylphosphoryl)bis[(2,4,6-trimethylphenyl)methanone]
cas: 162881-26-7
chemspiderid: 144219
dtxsid: DTXSID8044597
formula: C26H27O3P1
inchikey: GUCYFKSBFREPBC-UHFFFAOYSA-N
norman_susdat_id: NS00001315
pubchem_cid: 164512
smiles: Cc1cc(C)c(C(=O)P(=O)(C(=O)c2c(C)cc(C)cc2C)c2ccccc2)c(C)c1
inchi:
InChI=1S/C26H27O3P/c1-16-12-18(3)23(19(4)13-16)25(27)30(29,22-10-8-7-9-11-22)26(28)24-20(5)14-17(2)15-21(24)6/h7-15H,1-6H3


name: Kaempferol-7-O-glucoside
cas: 16290-07-6
formula: C21H20O11
inchikey: YPWHZCPMOQGCDQ-CXWQUDHASA-N
norman_susdat_id: NS00097668
smiles: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
inchi:
InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21?/m1/s1


name: Disodium 5-((4-acetylamino-2-sulphophenyl)azo)-6-amino-4-hydroxynaphthalene-2-disulphonate
cas: 1629-16-6
chebiid: CHEBI:90200
formula: C18H16N4O8S2.2Na
inchikey: YAGIKUGDXINHLL-UHFFFAOYSA-L
norman_susdat_id: NS00080318
smiles: CC(=O)Nc1ccc(N=Nc2c(N)ccc3cc(cc(O)c23)S(=O)(=O)O[Na])c(c1)S(=O)(=O)O[Na]
inchi:
InChI=1/C18H16N4O8S2.2Na/c1-9(23)20-11-3-5-14(16(7-11)32(28,29)30)21-22-18-13(19)4-2-10-6-12(31(25,26)27)8-15(24)17(10)18;;/h2-8,24H,19H2,1H3,(H,20,23)(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2/rC18H14N4Na2O8S2/c1-9(25)20-11-3-5-14(16(7-11)34(29,30)32-24)21-22-18-13(19)4-2-10-6-12(33(27,28)31-23)8-15(26)17(10)18/h2-8,26H,19H2,1H3,(H,20,25)


name: (Naphthalen-1-yl)(1-pentyl-1H-pyrrol-3-yl)methanone
cas: 162934-73-8
chemspiderid: 8147131
dtxsid: DTXSID10433522
formula: C20H21N1O1
inchikey: VPBJQDBKZSHCPC-UHFFFAOYSA-N
norman_susdat_id: NS00017393
pubchem_cid: 9971539
smiles: CCCCCN1C=CC(=C1)C(=O)C2=CC=CC3=CC=CC=C32
inchi:
InChI=1S/C20H21NO/c1-2-3-6-13-21-14-12-17(15-21)20(22)19-11-7-9-16-8-4-5-10-18(16)19/h4-5,7-12,14-15H,2-3,6,13H2,1H3


name: (1-Hexyl-1H-pyrrol-3-yl)(naphthalen-1-yl)methanone
cas: 162934-74-9
chemspiderid: 8170857
dtxsid: DTXSID40433914
formula: C21H23N1O1
inchikey: QTWPXDHMBKIWDK-UHFFFAOYSA-N
norman_susdat_id: NS00017576
pubchem_cid: 9995276
smiles: CCCCCCN1C=CC(=C1)C(=O)C2=CC=CC3=CC=CC=C32
inchi:
InChI=1S/C21H23NO/c1-2-3-4-7-14-22-15-13-18(16-22)21(23)20-12-8-10-17-9-5-6-11-19(17)20/h5-6,8-13,15-16H,2-4,7,14H2,1H3


name: 14H-Anthra[2,1,9-mna]thioxanthen-14-one
cas: 16294-75-0
chemspiderid: 76982
dtxsid: DTXSID0066032
formula: C23H12O1S1
inchikey: NVNWZZLOQBHTCW-UHFFFAOYSA-N
norman_susdat_id: NS00010093
pubchem_cid: 85358
smiles: O=c1c2ccccc2c2ccc3sc4ccccc4c4ccc1c2c34
inchi:
InChI=1S/C23H12OS/c24-23-17-7-2-1-5-13(17)15-11-12-20-22-16(9-10-18(23)21(15)22)14-6-3-4-8-19(14)25-20/h1-12H


name: Benzenamine, 4,4'-methylenebis[2-methyl-6-(1-methylethyl)-
cas: 16298-38-7
chemspiderid: 140492
dtxsid: DTXSID5066033
formula: C21H30N2
inchikey: FLNVGZMDLLIECD-UHFFFAOYSA-N
norman_susdat_id: NS00004742
pubchem_cid: 159786
smiles: CC(C)c1cc(Cc2cc(C)c(N)c(c2)C(C)C)cc(C)c1N
inchi:
InChI=1S/C21H30N2/c1-12(2)18-10-16(7-14(5)20(18)22)9-17-8-15(6)21(23)19(11-17)13(3)4/h7-8,10-13H,9,22-23H2,1-6H3


name: AKB48 N-pentanoic acid metabolite
cas: 1630022-94-4
chemspiderid: 29341853
formula: C23H29N3O3
inchikey: CMCIJYXHEYJYQU-UHFFFAOYSA-N
norman_susdat_id: NS00017262
pubchem_cid: 124518899
smiles: O=C(NC12C[C@H]3C[C@H](C[C@@H](C2)C3)C1)C4=NN(CCCCC(O)=O)C5=C4C=CC=C5
inchi:
InChI=1S/C23H29N3O3/c27-20(28)7-3-4-8-26-19-6-2-1-5-18(19)21(25-26)22(29)24-23-12-15-9-16(13-23)11-17(10-15)14-23/h1-2,5-6,15-17H,3-4,7-14H2,(H,24,29)(H,27,28)


name: 2,4,6-tris(morpholino)-1,3,5-triazine
cas: 16303-23-4
dtxsid: DTXSID60167502
formula: C15H24N6O3
inchikey: GHKBOCAECRMABJ-UHFFFAOYSA-N
norman_susdat_id: NS00054919
pubchem_cid: 85361
smiles: N=1C(=NC(=NC1N2CCOCC2)N3CCOCC3)N4CCOCC4
inchi:
InChI=1/C15H24N6O3/c1-7-22-8-2-19(1)13-16-14(20-3-9-23-10-4-20)18-15(17-13)21-5-11-24-12-6-21/h1-12H2


name: 2-Chloro-N(6)-(3-iodobenzyl)adenosine-5'-N-methyluronamide
cas: 163042-96-4
dtxsid: DTXSID80167504
formula: C18H18ClIN6O4
inchikey: IPSYPUKKXMNCNQ-PFHKOEEOSA-N
norman_susdat_id: NS00069749
pubchem_cid: 3035850
smiles: CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
inchi:
InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1


name: N-L-alanyl-L-tryptophan
cas: 16305-75-2
chebiid: CHEBI:73808
formula: C14H17N3O3
inchikey: WUGMRIBZSVSJNP-UFBFGSQYSA-N
norman_susdat_id: NS00054920
pubchem_cid: NA
smiles: O=C(O)C(NC(=O)C(N)C)CC1=CNC=2C=CC=CC21
inchi:
InChI=1/C14H17N3O3/c1-8(15)13(18)17-12(14(19)20)6-9-7-16-11-5-3-2-4-10(9)11/h2-5,7-8,12,16H,6,15H2,1H3,(H,17,18)(H,19,20)


name: [4-(Heptadecafluorooctyl)phenyl]methanol
cas: 163114-33-8
dtxsid: DTXSID30724661
formula: C15H7F17O
inchikey: XSCXGBGLEZMUEH-UHFFFAOYSA-N
norman_susdat_id: NS00109894
smiles: OCC1=CC=C(C=C1)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
inchi:
InChI=1S/C15H7F17O/c16-8(17,7-3-1-6(5-33)2-4-7)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h1-4,33H,5H2


name: Naproxcinod
cas: 163133-43-5
chebiid: CHEBI:76254
dtxsid: DTXSID20167523
formula: C18H21NO6
inchikey: AKFJWRDCWYYTIG-ZDUSSCGKSA-N
norman_susdat_id: NS00068606
pubchem_cid: 9884642
smiles: COc1ccc2cc([C@H](C)C(=O)OCCCCO[N+](=O)[O-])ccc2c1
inchi:
InChI=1S/C18H21NO6/c1-13(18(20)24-9-3-4-10-25-19(21)22)14-5-6-16-12-17(23-2)8-7-15(16)11-14/h5-8,11-13H,3-4,9-10H2,1-2H3/t13-/m0/s1


name: 4-[(4-amino-m-tolyl)butylamino]butane-1-sulphonic acid
cas: 16318-87-9
dtxsid: DTXSID20936796
formula: C15H26N2O3S
inchikey: QTAOWEXRKVVCES-UHFFFAOYSA-N
norman_susdat_id: NS00053617
pubchem_cid: 85365
smiles: O=S(=O)(O)CCCCN(C1=CC=C(N)C(=C1)C)CCCC
inchi:
InChI=1/C15H26N2O3S/c1-3-4-9-17(10-5-6-11-21(18,19)20)14-7-8-15(16)13(2)12-14/h7-8,12H,3-6,9-11,16H2,1-2H3,(H,18,19,20)


name: 3-ethoxy-17-hydroxypregna-3,5-dien-20-one 17-acetate
cas: 16319-93-0
dtxsid: DTXSID40936798
formula: C25H36O4
inchikey: GLUPBNAYNWZRSJ-RFXJPFPRSA-N
norman_susdat_id: NS00054921
pubchem_cid: 10023945
smiles: O=C(OC1(C(=O)C)CCC2C3CC=C4C=C(OCC)CCC4(C)C3CCC21C)C
inchi:
InChI=1/C25H36O4/c1-6-28-19-9-12-23(4)18(15-19)7-8-20-21(23)10-13-24(5)22(20)11-14-25(24,16(2)26)29-17(3)27/h7,15,20-22H,6,8-14H2,1-5H3


name: Gestrinone
cas: 16320-04-0
chebiid: CHEBI:89642
chemspiderid: 25877
dtxsid: DTXSID4023094
formula: C21H24O2
inchikey: BJJXHLWLUDYTGC-ANULTFPQSA-N
norman_susdat_id: NS00098763
pubchem_cid: 27812
smiles: CC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C#C)O
inchi:
InChI=1S/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3/t18-,19+,20+,21+/m1/s1


name: Inecalcitol
cas: 163217-09-2
dtxsid: DTXSID60870084
formula: C26H40O3
inchikey: HHGRMHMXKPQNGF-WNSNRMDMSA-N
norman_susdat_id: NS00070816
pubchem_cid: 6915835
smiles: C[C@H](CC#CC(C)(C)O)[C@H]1CC[C@@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C
inchi:
InChI=1S/C26H40O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,27-29H,6-8,11-12,14-17H2,1-4H3/b20-10+/t18-,21-,22-,23-,24-,26-/m1/s1


name: Ezetimibe
cas: 163222-33-1
chebiid: CHEBI:49040
chemspiderid: 132493
dtxsid: DTXSID1044223
formula: C24H21F2N1O3
inchikey: OLNTVTPDXPETLC-XPWALMASSA-N
norman_susdat_id: NS00008042
pubchem_cid: 150311
smiles: O[C@@H](CC[C@@H]1[C@H](N(C1=O)c1ccc(F)cc1)c1ccc(O)cc1)c1ccc(F)cc1
inchi:
InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1


cas: 16324-27-9
inchikey: HECFMGCMMKUMIN-UHFFFAOYSA-J
norman_susdat_id: NS00078188
name:
tetrasodium 4,4'-bis[[4-[(2-hydroxyethyl)amino]-6-(m-sulphonatoanilino)-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate

smiles:
[Na+].[Na+].[Na+].[Na+].OCCNc1nc(Nc2cccc(c2)S([O-])(=O)=O)nc(Nc2ccc(C=Cc3ccc(Nc4nc(NCCO)nc(Nc5cccc(c5)S([O-])(=O)=O)n4)cc3S([O-])(=O)=O)c(c2)S([O-])(=O)=O)n1


name: Clevudine
cas: 163252-36-6
chebiid: CHEBI:135964
dtxsid: DTXSID60861432
formula: C10H13FN2O5
inchikey: GBBJCSTXCAQSSJ-XQXXSGGOSA-N
norman_susdat_id: NS00068073
pubchem_cid: 73115
smiles: Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O
inchi:
InChI=1S/C10H13FN2O5/c1-4-2-13(10(17)12-8(4)16)9-6(11)7(15)5(3-14)18-9/h2,5-7,9,14-15H,3H2,1H3,(H,12,16,17)/t5-,6+,7-,9-/m0/s1


cas: 1632-85-4
formula: C20H11CrN2O9S2.2Na
inchikey: ZQZPAFVDCIVGCR-UHFFFAOYSA-I
norman_susdat_id: NS00080933
smiles: O[Cr]1Oc2cc(c3ccccc3c2N=Nc4ccc5cccc(c5c4O1)S(=O)(=O)O[Na])S(=O)(=O)O[Na]
name:
Disodium hydroxy[3-hydroxy-4-[(1-hydroxy-8-sulpho-2-naphthyl)azo]naphthalene-1-sulphonato(4-)]chromate(2-)

inchi:
InChI=1/C20H14N2O8S2.Cr.2Na.H2O/c23-15-10-17(32(28,29)30)12-5-1-2-6-13(12)19(15)22-21-14-9-8-11-4-3-7-16(31(25,26)27)18(11)20(14)24;;;;/h1-10,23-24H,(H,25,26,27)(H,28,29,30);;;;1H2/q;+3;2*+1;/p-5/rC20H11CrN2Na2O9S2/c24-33-35(27,28)16-7-3-4-11-8-9-14-20(18(11)16)32-21(26)31-15-10-17(36(29,30)34-25)12-5-1-2-6-13(12)19(15)23-22-14/h1-10,26H


name: Hexamethylenediaminetetraacetic acid
cas: 1633-00-7
dtxsid: DTXSID00936810
formula: C14H24N2O8
inchikey: YGDVXSDNEFDTGV-UHFFFAOYSA-N
norman_susdat_id: NS00047669
pubchem_cid: 74209
smiles: O=C(O)CN(CC(=O)O)CCCCCCN(CC(=O)O)CC(=O)O
inchi:
InChI=1/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)


name: 1',3'-dihydro-5'-methoxy-1',3',3'-trimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indole]
cas: 16331-96-7
dtxsid: DTXSID00936815
formula: C20H21N2O4
inchikey: YPVXHRMUYMHMIT-UHFFFAOYSA-N
norman_susdat_id: NS00053619
pubchem_cid: 85986
smiles: O=[N+]([O-])C=1C=CC=2OC3(C=CC2C1)N(C4=CC=C(OC)C=C4C3(C)C)C
inchi:
InChI=1/C20H20N2O4/c1-19(2)16-12-15(25-4)6-7-17(16)21(3)20(19)10-9-13-11-14(22(23)24)5-8-18(13)26-20/h5-12H,1-4H3


cas: 163336-49-0
dtxsid: DTXSID40882887
norman_susdat_id: NS00110312
name:
Hexanenitrile, 2,2,3,3,4,4,5,5,6,6-decafluoro-6-[(trifluoroethenyl)oxy]-, polymer with tetrafluoroethene and trifluoro(trifluoromethoxy)ethene


name: ADB-PINACA
cas: 1633766-73-0
chemspiderid: 29342129
formula: C19H28N4O2
inchikey: FWTARAXQGJRQKN-UHFFFAOYSA-N
norman_susdat_id: NS00017902
pubchem_cid: 86280478
smiles: CCCCCN1C2=CC=CC=C2C(=N1)C(=O)NC(C(=O)N)C(C)(C)C
inchi:
InChI=1S/C19H28N4O2/c1-5-6-9-12-23-14-11-8-7-10-13(14)15(22-23)18(25)21-16(17(20)24)19(2,3)4/h7-8,10-11,16H,5-6,9,12H2,1-4H3,(H2,20,24)(H,21,25)


name: 9-(2-carboxyphenyl)-3,6-bis(diethylamino)xanthylium stearate
cas: 1633-91-7
formula: C28H31N2O3.C18H35O2
inchikey: FQVFCEWHQYYZPM-UHFFFAOYSA-M
norman_susdat_id: NS00080962
smiles: CCCCCCCCCCCCCCCCCC(=O)[O-].CCN(CC)c1ccc2c(c3ccccc3C(=O)O)c4ccc(cc4[o+]c2c1)N(CC)CC
inchi:
InChI=1/C28H30N2O3.C18H36O2/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-18H,5-8H2,1-4H3;2-17H2,1H3,(H,19,20)


name: Benzeneacetamide, alpha-((2-acetyl-5-methylphenyl)amino)-2,6-dibromo-,(S)-
cas: 163435-77-6
dtxsid: DTXSID40167585
formula: C17H16Br2N2O2
inchikey: FELUFXCUIYHAPB-INIZCTEOSA-N
norman_susdat_id: NS00069116
pubchem_cid: 446106
smiles: CC(=O)c1ccc(C)cc1N[C@H](C(N)=O)c1c(Br)cccc1Br
inchi:
InChI=1S/C17H16Br2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)/t16-/m0/s1


cas: 163436-84-8
formula: C30H31O4P
norman_susdat_id: NS00101690
name:
Poly(oxy-1,2-ethanediyl), .alpha.-[2,4,6-tris(1-phenylethyl)phenyl]-.omega.-hydroxy-, phosphate, potassium salt


cas: 163440-88-8
dtxsid: DTXSID70882815
norman_susdat_id: NS00111331
name:
2-Propenoic acid, 2-ethylhexyl ester, polymer with 1,1-dichloroethene and .alpha.-fluoro-.omega.-[2-[(2-methyl-1-oxo-2-propenyl)oxy]ethyl]pol y(difluoromethylene)


name: Benzylmethyldioctylammonium chloride
cas: 16345-80-5
dtxsid: DTXSID70936827
formula: C24H44N
inchikey: RBTBCRUCRQHZLB-UHFFFAOYSA-M
norman_susdat_id: NS00054944
pubchem_cid: 21149377
smiles: [Cl-].C=1C=CC(=CC1)C[N+](C)(CCCCCCCC)CCCCCCCC
inchi:
InChI=1/C24H44N.ClH/c1-4-6-8-10-12-17-21-25(3,22-18-13-11-9-7-5-2)23-24-19-15-14-16-20-24;/h14-16,19-20H,4-13,17-18,21-23H2,1-3H3;1H/q+1;/p-1


name: Talviraline
cas: 163451-80-7
dtxsid: DTXSID10168701
formula: C15H20N2O3S2
inchikey: GWKIPRVERALPRD-ZDUSSCGKSA-N
norman_susdat_id: NS00069436
pubchem_cid: 3000493
smiles: COc1ccc2c(c1)N(C(=O)OC(C)C)[C@@H](CSC)C(=S)N2
inchi:
InChI=1S/C15H20N2O3S2/c1-9(2)20-15(18)17-12-7-10(19-3)5-6-11(12)16-14(21)13(17)8-22-4/h5-7,9,13H,8H2,1-4H3,(H,16,21)/t13-/m0/s1


name: N-dodecyl-p-toluenesulphonamide
cas: 1635-09-2
dtxsid: DTXSID90936829
formula: C19H33NO2S
inchikey: USAFAYBLWJSOFY-UHFFFAOYSA-N
norman_susdat_id: NS00048510
pubchem_cid: 74216
smiles: O=S(=O)(NCCCCCCCCCCCC)C1=CC=C(C=C1)C
inchi:
InChI=1/C19H33NO2S/c1-3-4-5-6-7-8-9-10-11-12-17-20-23(21,22)19-15-13-18(2)14-16-19/h13-16,20H,3-12,17H2,1-2H3


name: 3ß,11a,17-trihydroxy-16a-methyl-5a-pregnan-20-one
cas: 1635-20-7
dtxsid: DTXSID00936830
formula: C22H36O4
inchikey: OACVNSOUPWYEBL-JZOCASSUSA-N
norman_susdat_id: NS00049081
pubchem_cid: 102149
smiles: O=C(C)C1(O)C(C)CC2C3CCC4CC(O)CCC4(C)C3C(O)CC21C
inchi:
InChI=1/C22H36O4/c1-12-9-17-16-6-5-14-10-15(24)7-8-20(14,3)19(16)18(25)11-21(17,4)22(12,26)13(2)23/h12,14-19,24-26H,5-11H2,1-4H3


name: Chlorotoxin
cas: 163515-35-3
dtxsid: DTXSID70897247
formula: C158H249N53O47S11
inchikey: QPAKKWCQMHUHNI-GQIQPHNSSA-N
norman_susdat_id: NS00075521
inchi:
InChI=1S/C158H249N53O47S11/c1-77(2)55-96-138(241)205-105(144(247)186-86(125(165)228)28-18-47-173-156(166)167)70-264-262-68-103-131(234)177-63-115(217)176-64-116(218)183-87(25-12-15-44-159)128(231)178-65-117(219)184-88(29-19-48-174-157(168)169)129(232)179-66-118(220)185-89(26-13-16-45-160)133(236)202-107-72-267-269-75-110-149(252)195-98(56-81-23-10-9-11-24-81)143(246)208-124(80(5)213)154(257)209-123(79(4)212)153(256)199-102(61-122(226)227)141(244)196-99(58-83-62-172-76-181-83)139(242)189-92(37-39-113(163)215)136(239)190-94(42-53-260-7)132(235)182-78(3)126(229)187-91(30-20-49-175-158(170)171)134(237)188-90(27-14-17-46-161)135(238)203-108(73-266-265-71-106(146(249)193-96)204-137(240)93(38-40-114(164)216)191-151(254)111-31-21-50-210(111)119(221)67-180-130(233)97(194-147(107)250)57-82-33-35-84(214)36-34-82)148(251)198-100(59-120(222)223)140(243)197-101(60-121(224)225)142(245)206-109(150(253)201-103)74-268-263-69-104(200-127(230)85(162)41-52-259-6)145(248)192-95(43-54-261-8)155(258)211-51-22-32-112(211)152(255)207-110/h9-11,23-24,33-36,62,76-80,85-112,123-124,212-214H,12-22,25-32,37-61,63-75,159-162H2,1-8H3,(H2,163,215)(H2,164,216)(H2,165,228)(H,172,181)(H,176,217)(H,177,234)(H,178,231)(H,179,232)(H,180,233)(H,182,235)(H,183,218)(H,184,219)(H,185,220)(H,186,247)(H,187,229)(H,188,237)(H,189,242)(H,190,239)(H,191,254)(H,192,248)(H,193,249)(H,194,250)(H,195,252)(H,196,244)(H,197,243)(H,198,251)(H,199,256)(H,200,230)(H,201,253)(H,202,236)(H,203,238)(H,204,240)(H,205,241)(H,206,245)(H,207,255)(H,208,246)(H,209,257)(H,222,223)(H,224,225)(H,226,227)(H4,166,167,173)(H4,168,169,174)(H4,170,171,175)/t78-,79+,80+,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,123-,124-/m0/s1

smiles:
CSCC[C@H](N)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]3CSSC[C@@H]4NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]5CCCN5C(=O)CNC(=O)[C@H](CC5=CC=C(O)C=C5)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCSC)NC1=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC4=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC2=O


name: Isoxadifen-ethyl
cas: 163520-33-0
chebiid: CHEBI:132497
chemspiderid: 4953634
dtxsid: DTXSID7040360
formula: C18H17N1O3
inchikey: MWKVXOJATACCCH-UHFFFAOYSA-N
norman_susdat_id: NS00000556
pubchem_cid: 6451155
smiles: C1(C(OCC)=O)=NOC(C1)(c1ccccc1)c1ccccc1
inchi:
InChI=1S/C18H17NO3/c1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3


name: vilazodone hydrochloride
cas: 163521-08-2
chebiid: CHEBI:70707
dtxsid: DTXSID80870086
formula: C26H27N5O2
inchikey: SGEGOXDYSFKCPT-UHFFFAOYSA-N
norman_susdat_id: NS00068607
pubchem_cid: 6918314
smiles: N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1
inchi:
InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)


name: 3'-Hydroxyropivacaine
cas: 163589-30-8
dtxsid: DTXSID70439025
formula: C17H26N2O2
inchikey: IXOVDWXTIIYVOJ-UHFFFAOYSA-N
norman_susdat_id: NS00096940
smiles: CCCN1CCCCC1C(=O)NC2=C(C=CC(=C2C)O)C
inchi:
InChI=1S/C17H26N2O2/c1-4-10-19-11-6-5-7-14(19)17(21)18-16-12(2)8-9-15(20)13(16)3/h8-9,14,20H,4-7,10-11H2,1-3H3,(H,18,21)


name: N-(1,3-dimethylbutyl)-N'-(p-tolyl)benzene-p-diamine
cas: 16364-15-1
dtxsid: DTXSID00884882
formula: C19H26N2
inchikey: BRHHHNJIRNMRFM-UHFFFAOYSA-N
norman_susdat_id: NS00054096
pubchem_cid: 85989
smiles: C=1C=C(C=CC1NC2=CC=C(C=C2)C)NC(C)CC(C)C
inchi:
InChI=1/C19H26N2/c1-14(2)13-16(4)20-17-9-11-19(12-10-17)21-18-7-5-15(3)6-8-18/h5-12,14,16,20-21H,13H2,1-4H3


name: ostreocin-D
cas: 163648-25-7
dtxsid: DTXSID50880112
formula: C127H219N3O53
inchikey: QJZSVGZHSZCZHY-YNRYLGGCSA-N
norman_susdat_id: NS00075602
inchi:
InChI=1/C127H219N3O53/c1-63(29-34-80(141)110(159)105(154)67(5)47-95-113(162)117(166)112(161)93(177-95)38-37-75(136)82(143)51-72-50-73-53-94(175-72)92(174-73)40-39-91-85(146)52-74(62-128)176-91)22-20-27-77(138)106(155)76(137)25-17-13-15-24-70(134)49-96-114(163)118(167)115(164)99(178-96)55-84(145)83(144)54-97-109(158)88(149)57-98(179-97)107(156)79(140)35-32-68(132)31-30-65(3)90(151)61-127(173)123(171)89(150)58-101(181-127)108(157)78(139)26-16-10-8-12-19-42-126-60-64(2)59-125(6,183-126)102(182-126)28-18-11-7-9-14-23-69(133)48-86(147)111(160)120(169)122-121(170)119(168)116(165)100(180-122)56-87(148)104(153)66(4)46-71(135)33-36-81(142)124(172)130-44-41-103(152)129-43-21-45-131/h13,15,17,20,22,24,30-31,37-38,41,44,46,64-65,67-102,104-123,131-151,153-171,173H,1,7-12,14,16,18-19,21,23,25-29,32-36,39-40,42-43,45,47-62,128H2,2-6H3,(H,129,152)(H,130,172)/b17-13+,22-20-,24-15-,31-30+,38-37-,44-41+,66-46+/t64-,65-,67+,68+,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+,104+,105+,106-,107+,108?,109-,110+,111+,112+,113-,114-,115+,116-,117-,118+,119+,120-,121-,122+,123+,125+,126-,127-/s2

smiles:
[H][C@]1(C[C@@H](O)[C@H](O)[C@@H](C[C@@H](O)[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(O)[C@@H](O)CCCCCCC[C@@]12C[C@@H](C)C[C@@](C)(O1)[C@@H](CCCCCCC[C@@H](O)C[C@H](O)[C@@H](O)[C@H](O)[C@@]1([H])O[C@H](C[C@H](O)[C@H](O)C(C)=C[C@H](O)CC[C@H](O)C(=O)NC=CC(=O)NCCCO)[C@H](O)[C@@H](O)[C@@H]1O)O2


name: N-[1-(4-bromophenyl)ethyl]-5-fluoro-2-hydroxybenzamide
cas: 163669-81-6
dtxsid: DTXSID70420554
formula: C15H13BrFNO2
inchikey: KFTNEILVDDUXGR-SECBINFHSA-N
norman_susdat_id: NS00070641
pubchem_cid: 5496910
smiles: C[C@@H](NC(=O)c1cc(F)ccc1O)c1ccc(Br)cc1
inchi:
InChI=1S/C15H13BrFNO2/c1-9(10-2-4-11(16)5-3-10)18-15(20)13-8-12(17)6-7-14(13)19/h2-9,19H,1H3,(H,18,20)/t9-/m1/s1


name: Bis(2-ethylhexyl) phenyl phosphate
cas: 16368-97-1
chemspiderid: 77571
dtxsid: DTXSID6051770
formula: C22H39O4P1
inchikey: ZXZYMQCBRZBVIC-UHFFFAOYNA-N
norman_susdat_id: NS00020155
pubchem_cid: NA
smiles: CCCCC(CC)COP(=O)(OCC(CC)CCCC)Oc1ccccc1
inchi:
InChI=1S/C22H39O4P/c1-5-9-14-20(7-3)18-24-27(23,26-22-16-12-11-13-17-22)25-19-21(8-4)15-10-6-2/h11-13,16-17,20-21H,5-10,14-15,18-19H2,1-4H3/t20-,21-/m0/s1


name: 9,10-Didehydro-N-(2-hydroxyethyl)-6-methylergoline-8beta-carboxamide
cas: 16369-53-2
chemspiderid: 21160467
dtxsid: DTXSID60167648
formula: C18H21N3O2
inchikey: MASOQEHOSJDSMH-MLGOLLRUSA-N
norman_susdat_id: NS00025346
pubchem_cid: 56842054
smiles: CN1CC(C=C2C1Cc1c[nH]c3cccc2c13)C(=O)NCCO
inchi:
InChI=1S/C18H21N3O2/c1-21-10-12(18(23)19-5-6-22)7-14-13-3-2-4-15-17(13)11(9-20-15)8-16(14)21/h2-4,7,9,12,16,20,22H,5-6,8,10H2,1H3,(H,19,23)/t12-,16+/m0/s1


name: Cangrelor
cas: 163706-06-7
chemspiderid: 8029718
dtxsid: DTXSID90167651
formula: C17H25Cl2F3N5O12P3S2
inchikey: PAEBIVWUMLRPSK-UHFFFAOYSA-N
norman_susdat_id: NS00040704
pubchem_cid: 9854012
smiles: CSCCNc1nc(SCCC(F)(F)F)nc2n(cnc12)C1OC(COP(O)(=O)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)C(O)C1O
inchi:
InChI=1S/C17H25Cl2F3N5O12P3S2/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32)


cas: 1637311-39-7
dtxsid: DTXSID40896181
formula: C29H43F13O2SSi2
inchikey: SPMIFTWZBPRYPL-UHFFFAOYSA-N
norman_susdat_id: NS00110427
smiles: CC[Si](CC)(CC)Oc1ccc(CCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1O[Si](CC)(CC)CC
name:
[(4-{3-[(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)sulfanyl]propyl}-1,2-phenylene)bis(oxy)]bis(triethylsilane)

inchi:
InChI=1S/C29H43F13O2SSi2/c1-7-46(8-2,9-3)43-22-16-15-21(20-23(22)44-47(10-4,11-5)12-6)14-13-18-45-19-17-24(30,31)25(32,33)26(34,35)27(36,37)28(38,39)29(40,41)42/h15-16,20H,7-14,17-19H2,1-6H3


name: 12'-Apo-beta,psi-carotenal
cas: 1638-05-7
chebiid: CHEBI:53160
chemspiderid: 9317784
dtxsid: DTXSID40167661
formula: C25H34O1
inchikey: BQTOMHXDSCUCFR-PHPDKTIJSA-N
norman_susdat_id: NS00021725
pubchem_cid: 11142672
smiles: CC(C=O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
inchi:
InChI=1S/C25H34O/c1-20(11-7-8-12-22(3)19-26)13-9-14-21(2)16-17-24-23(4)15-10-18-25(24,5)6/h7-9,11-14,16-17,19H,10,15,18H2,1-6H3/b8-7+,13-9+,17-16+,20-11+,21-14+,22-12+


name: Benzene, 1,3-bis(4-phenoxyphenoxy)-
cas: 1638-12-6
chemspiderid: 66830
dtxsid: DTXSID4061838
formula: C30H22O4
inchikey: KYSKNYFGWVBAOD-UHFFFAOYSA-N
norman_susdat_id: NS00021726
pubchem_cid: 74223
smiles: O(c1ccccc1)c1ccc(Oc2cc(Oc3ccc(Oc4ccccc4)cc3)ccc2)cc1
inchi:
InChI=1S/C30H22O4/c1-3-8-23(9-4-1)31-25-14-18-27(19-15-25)33-29-12-7-13-30(22-29)34-28-20-16-26(17-21-28)32-24-10-5-2-6-11-24/h1-22H


name: 13H-thioxantheno[2,1,9-def][1,2,4]triazolo[1,5-b]isoquinolin-13-one
cas: 16383-96-3
dtxsid: DTXSID60884883
formula: C19H9N3OS
inchikey: JCVXCFHVNJJCCM-UHFFFAOYSA-N
norman_susdat_id: NS00054946
pubchem_cid: 21116094
smiles: O=C1C=2C=CC=3C=4C=CC=CC4SC5=CC=C(C6=NC=NN16)C2C53
inchi:
InChI=1/C19H9N3OS/c23-19-13-6-5-11-10-3-1-2-4-14(10)24-15-8-7-12(16(13)17(11)15)18-20-9-21-22(18)19/h1-9H


name: 5H-thioxantheno[2,1,9-def][1,2,4]triazolo[5,1-a]isoquinolin-5-one
cas: 16383-97-4
dtxsid: DTXSID4066042
formula: C19H9N3OS
inchikey: CAIKUTQDZQNKFP-UHFFFAOYSA-N
norman_susdat_id: NS00053638
pubchem_cid: 85388
smiles: O=C1C2=CC=C3SC=4C=CC=CC4C=5C=CC(C6=NC=NN16)=C2C35
inchi:
InChI=1/C19H9N3OS/c23-19-13-7-8-15-17-11(10-3-1-2-4-14(10)24-15)5-6-12(16(13)17)18-20-9-21-22(18)19/h1-9H


name: Disodium 4,4'-[(4,6-diamino-1,3-phenylene)bis(azo)]bis[benzenesulphonate]
cas: 16386-21-3
dtxsid: DTXSID30873168
formula: C18H16N6O6S2
inchikey: DMWRQJGVKMKHJS-UHFFFAOYSA-L
norman_susdat_id: NS00053639
pubchem_cid: 146289
smiles: [Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC=2C=C(N=NC3=CC=C(C=C3)S(=O)(=O)[O-])C(N)=CC2N)C=C1
inchi:
InChI=1/C18H16N6O6S2.2Na/c19-15-9-16(20)18(24-22-12-3-7-14(8-4-12)32(28,29)30)10-17(15)23-21-11-1-5-13(6-2-11)31(25,26)27;;/h1-10H,19-20H2,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2


name: Trisodium 4,4',4''-[(2,4-diaminobenzene-1,3,5-triyl)tris(azo)]tris[benzenesulphonate]
cas: 16386-22-4
formula: C24H20N8O9S3.3Na
inchikey: KXODKXZIBOAFDL-UHFFFAOYSA-K
norman_susdat_id: NS00087065
inchi:
InChI=1/C24H20N8O9S3.3Na/c25-22-20(30-27-14-1-7-17(8-2-14)42(33,34)35)13-21(31-28-15-3-9-18(10-4-15)43(36,37)38)23(26)24(22)32-29-16-5-11-19(12-6-16)44(39,40)41;;;/h1-13H,25-26H2,(H,33,34,35)(H,36,37,38)(H,39,40,41);;;/q;3*+1/p-3

smiles:
[Na+].[Na+].[Na+].[O-]S(=O)(=O)c1ccc(cc1)N=Nc4cc(N=Nc2ccc(cc2)S([O-])(=O)=O)c(N)c(N=Nc3ccc(cc3)S([O-])(=O)=O)c4N


name: 4-(N'-(3,5-dimethylbenzoyl-N-(1,1-dimethylethyl)hydrazinocarbonyl)phenyl acetic acid
cas: 163860-35-3
chemspiderid: NA
formula: C22H26N2O4
inchikey: QWBPAVBETVFMQN-UHFFFAOYSA-N
norman_susdat_id: NS00014272
pubchem_cid: NA
smiles: Cc1cc(C)cc(c1)C(=O)N(NC(=O)c1ccc(CC(O)=O)cc1)C(C)(C)C
inchi:
InChI=1S/C22H26N2O4/c1-14-10-15(2)12-18(11-14)21(28)24(22(3,4)5)23-20(27)17-8-6-16(7-9-17)13-19(25)26/h6-12H,13H2,1-5H3,(H,23,27)(H,25,26)


name: 9,10-Anthracenedione, 1-amino-2-[[2-(dimethylamino)ethyl]thio]-4-(phenylamino)-
cas: 16388-74-2
chemspiderid: 77013
dtxsid: DTXSID9066043
formula: C24H23N3O2S1
inchikey: MKHJJUBOMCBUMW-UHFFFAOYSA-N
norman_susdat_id: NS00025353
pubchem_cid: 85390
smiles: CN(C)CCSc1cc(Nc2ccccc2)c2C(=O)c3c(cccc3)C(=O)c2c1N
inchi:
InChI=1S/C24H23N3O2S/c1-27(2)12-13-30-19-14-18(26-15-8-4-3-5-9-15)20-21(22(19)25)24(29)17-11-7-6-10-16(17)23(20)28/h3-11,14,26H,12-13,25H2,1-2H3


name: 17ß-hydroxyandrost-5-ene-3ß-yl acetate
cas: 1639-43-6
formula: C21H32O3
inchikey: OQHMNEGOKQMOFM-BPSSIEEOSA-N
norman_susdat_id: NS00048511
pubchem_cid: 102150
smiles: O=C(OC1CC2=CCC3C(CCC4(C)C(O)CCC34)C2(C)CC1)C
inchi:
InChI=1/C21H32O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,15-19,23H,5-12H2,1-3H3


name: (2S,3R)-(+)-4-(Dimethylamino)-3-methyl-1,2-diphenyl-2-butanol propionate hydrochloride
cas: 1639-60-7
chebiid: CHEBI:8498
dtxsid: DTXSID6048913
formula: C22H30ClNO2
inchikey: QMQBBUPJKANITL-MYXGOWFTSA-N
norman_susdat_id: NS00076367
smiles: Cl.CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
inchi:
InChI=1S/C22H29NO2.ClH/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;/h6-15,18H,5,16-17H2,1-4H3;1H/t18-,22+;/m1./s1


name: Dioctyl sodium sulfosuccinate
cas: 1639-66-3
chemspiderid: 34984934
dtxsid: DTXSID7041881
formula: C20H38O7S1
inchikey: RCIJACVHOIKRAP-UHFFFAOYNA-M
norman_susdat_id: NS00019454
pubchem_cid: NA
smiles: [Na+].CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)[O-]
inchi:
InChI=1S/C20H38O7S/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2/h18H,3-17H2,1-2H3,(H,23,24,25)/t18-/m0/s1


name: Barverin
cas: 1639-79-8
chemspiderid: 175137
dtxsid: DTXSID10167678
formula: C29H43N5O3
inchikey: BWMPANCYUOEPFB-UHFFFAOYSA-N
norman_susdat_id: NS00006012
pubchem_cid: 202239
smiles: O=C1N(CCN2CCCCC2)C(=O)C(N2CCCCC2)(C(=O)N1CCN1CCCCC1)c1ccccc1
inchi:
InChI=1S/C29H43N5O3/c35-26-29(25-13-5-1-6-14-25,32-19-11-4-12-20-32)27(36)34(24-22-31-17-9-3-10-18-31)28(37)33(26)23-21-30-15-7-2-8-16-30/h1,5-6,13-14H,2-4,7-12,15-24H2


cas: 16391-75-6
formula: C31H48O5
inchikey: LZZUBYRACGDTGF-UHFFFAOYSA-N
norman_susdat_id: NS00052778
pubchem_cid: NA
smiles: O=C(O)C(=C1C(OC(=O)C)CC2(C)C1CC(O)C3C4(C)CCCC(C)C4CCC32C)CCC=C(C)C
name:
(4a,8a,9ß,13a,14ß,17Z)-16ß-acetoxy-3a,11a-dihydroxy-29-nordammara-17(20),24-dien-21-oic acid, compound with 2,2'-iminodiethanol (1:1)

inchi:
InChI=1/C31H48O5/c1-18(2)10-8-12-21(28(34)35)26-23-16-24(33)27-29(5)14-9-11-19(3)22(29)13-15-30(27,6)31(23,7)17-25(26)36-20(4)32/h10,19,22-25,27,33H,8-9,11-17H2,1-7H3,(H,34,35)


name: 1,1,1,3,3,5-Hexafluoro-5-(heptadecafluorooctyl)-5-(pentafluoroethyl)trisiloxane
cas: 163921-85-5
dtxsid: DTXSID70724665
formula: C10F28O2Si3
inchikey: YCGOFOKTNYLRPC-UHFFFAOYSA-N
norman_susdat_id: NS00111265
inchi:
InChI=1S/C10F28O2Si3/c11-1(12,3(15,16)5(19,20)7(23,24)25)2(13,14)4(17,18)6(21,22)9(29,30)41(33,10(31,32)8(26,27)28)39-43(37,38)40-42(34,35)36

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)[Si](F)(O[Si](F)(F)O[Si](F)(F)F)C(F)(F)C(F)(F)F


name: 2-ethylhexyl cinnamate
cas: 16397-78-7
dtxsid: DTXSID80936893
formula: C17H24O2
inchikey: OUCGLXKNITVPJS-OUKQBFOZSA-N
norman_susdat_id: NS00052781
pubchem_cid: 6537952
smiles: O=C(OCC(CC)CCCC)C=CC=1C=CC=CC1
inchi:
InChI=1/C17H24O2/c1-3-5-9-15(4-2)14-19-17(18)13-12-16-10-7-6-8-11-16/h6-8,10-13,15H,3-5,9,14H2,1-2H3


name: 10-[3-(dimethylamino)propyl]-2-nitrodibenz[b,f][1,4]oxazepin-11(10H)-one monohydrochloride
cas: 16398-39-3
dtxsid: DTXSID00936895
formula: C18H20N3O4
inchikey: QQYWZPWIDBROOG-UHFFFAOYSA-N
norman_susdat_id: NS00053802
pubchem_cid: NA
smiles: Cl.O=C1C2=CC(=CC=C2OC=3C=CC=CC3N1CCCN(C)C)[N+](=O)[O-]
inchi:
InChI=1/C18H19N3O4.ClH/c1-19(2)10-5-11-20-15-6-3-4-7-17(15)25-16-9-8-13(21(23)24)12-14(16)18(20)22;/h3-4,6-9,12H,5,10-11H2,1-2H3;1H


name: 2-Naphthalenecarboxamide, 4-[[5-(aminocarbonyl)-2-methylphenyl]azo]-3-hydroxy-N-phenyl-
cas: 16403-84-2
dtxsid: DTXSID9066045
formula: C25H20N4O3
inchikey: YOGMQHMXNSEDLV-UHFFFAOYSA-N
norman_susdat_id: NS00053803
pubchem_cid: 85401
smiles: O=C(N)C1=CC=C(C(N=NC2=C(O)C(=CC=3C=CC=CC32)C(=O)NC=4C=CC=CC4)=C1)C
inchi:
InChI=1/C25H20N4O3/c1-15-11-12-17(24(26)31)14-21(15)28-29-22-19-10-6-5-7-16(19)13-20(23(22)30)25(32)27-18-8-3-2-4-9-18/h2-14,30H,1H3,(H2,26,31)(H,27,32)


cas: 16409-43-1
formula: C10H18O
norman_susdat_id: NS00106615
name:
Reaction mass of (2S-cis)-tetrahydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran and Tetrahydro-4-methyl-2-(2-methylpropen-1-yl)pyran (2R,4R) and Tetrahydro-4-methyl-2-(2-methylpropen-1-yl)pyran (2S,4S) and (2R-cis)-tetrahydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran


name: Diethyl[2-(3-pyridiniocarbonyloxy)ethyl]ammonium hydrogen citrate
cas: 1641-74-3
chebiid: CHEBI:31901
formula: C12H18N2O2.C6H8O7
inchikey: IABBAGAOMDWOCW-UHFFFAOYSA-N
norman_susdat_id: NS00083452
smiles: CCN(CC)CCOC(=O)c1cccnc1.OC(=O)CC(O)(CC(=O)O)C(=O)O
inchi:
InChI=1/C12H18N2O2.C6H8O7/c1-3-14(4-2)8-9-16-12(15)11-6-5-7-13-10-11;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-7,10H,3-4,8-9H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)


name: Benzyldimethyl(tridecyl)ammonium chloride
cas: 1641-93-6
formula: C22H40N.Cl
inchikey: XIWFQDBQMCDYJT-UHFFFAOYSA-M
norman_susdat_id: NS00083143
smiles: [Cl-].CCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
inchi:
InChI=1/C22H40N.ClH/c1-4-5-6-7-8-9-10-11-12-13-17-20-23(2,3)21-22-18-15-14-16-19-22;/h14-16,18-19H,4-13,17,20-21H2,1-3H3;1H/q+1;/p-1


name: Triethoxyhexadecylsilane
cas: 16415-13-7
dtxsid: DTXSID60936917
formula: C22H48O3Si
inchikey: OYGYKEULCAINCL-UHFFFAOYSA-N
norman_susdat_id: NS00052798
pubchem_cid: 85407
smiles: O(CC)[Si](OCC)(OCC)CCCCCCCCCCCCCCCC
inchi:
InChI=1/C22H48O3Si/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(23-6-2,24-7-3)25-8-4/h5-22H2,1-4H3


name: N-palmitoyl-L-serine
cas: 16417-38-2
chebiid: CHEBI:165558
dtxsid: DTXSID90936920
formula: C19H37NO4
inchikey: BFVRFWIQTACAPT-KRWDZBQOSA-N
norman_susdat_id: NS00052467
pubchem_cid: 6453686
smiles: O=C(NC(C(=O)O)CO)CCCCCCCCCCCCCCC
inchi:
InChI=1/C19H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)20-17(16-21)19(23)24/h17,21H,2-16H2,1H3,(H,20,22)(H,23,24)


name: Iodopravadoline
cas: 164178-33-0
chebiid: CHEBI:93112
chemspiderid: 3508738
dtxsid: DTXSID10167719
formula: C23H25I1N2O3
inchikey: JHOTYHDSLIUKCJ-UHFFFAOYSA-N
norman_susdat_id: NS00017329
pubchem_cid: 4302963
smiles: CC1=C(C2=C(N1CCN3CCOCC3)C=C(C=C2)I)C(=O)C4=CC=C(C=C4)OC
inchi:
InChI=1S/C23H25IN2O3/c1-16-22(23(27)17-3-6-19(28-2)7-4-17)20-8-5-18(24)15-21(20)26(16)10-9-25-11-13-29-14-12-25/h3-8,15H,9-14H2,1-2H3


name: Diethylcarbamazine citrate
cas: 1642-54-2
chebiid: CHEBI:4528
dtxsid: DTXSID4045555
formula: C16H29N3O8
inchikey: PGNKBEARDDELNB-UHFFFAOYSA-N
norman_susdat_id: NS00076312
smiles: OC(=O)CC(O)(CC(O)=O)C(O)=O.CCN(CC)C(=O)N1CCN(C)CC1
inchi:
InChI=1S/C10H21N3O.C6H8O7/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-9H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)


name: Sodium [3-[4-(benzoylamino)-2,5-dimethoxyphenyl]-1-methyl-2-triazenyl]acetate
cas: 16421-04-8
formula: C18H20N4O5
inchikey: ASTIPCIUNSIOGR-UHFFFAOYSA-M
norman_susdat_id: NS00052799
pubchem_cid: 44145716
smiles: [Na+].O=C([O-])CN(N=NC=1C=C(OC)C(=CC1OC)NC(=O)C=2C=CC=CC2)C
inchi:
InChI=1/C18H20N4O5.Na/c1-22(11-17(23)24)21-20-14-10-15(26-2)13(9-16(14)27-3)19-18(25)12-7-5-4-6-8-12;/h4-10H,11H2,1-3H3,(H,19,25)(H,23,24);/q;+1/p-1


cas: 16421-40-2
chemspiderid: 21160472
dtxsid: DTXSID9066049
formula: C26H25Cl1N6O8
inchikey: DFAKODSMQXHLIH-UHFFFAOYSA-N
norman_susdat_id: NS00020156
pubchem_cid: 85408
smiles: COc1cc(N=Nc2c(Cl)cc(cc2[N+](=O)[O-])[N+](=O)[O-])c(NC(=O)C)cc1N(CCOC(=O)C)Cc1ccccc1
name:
Acetamide, N-[5-[[2-(acetyloxy)ethyl](phenylmethyl)amino]-2-[(2-chloro-4,6-dinitrophenyl)azo]-4-methoxyphenyl]-

inchi:
InChI=1S/C26H25ClN6O8/c1-16(34)28-21-13-23(31(9-10-41-17(2)35)15-18-7-5-4-6-8-18)25(40-3)14-22(21)29-30-26-20(27)11-19(32(36)37)12-24(26)33(38)39/h4-8,11-14H,9-10,15H2,1-3H3,(H,28,34)/b30-29+


cas: 16421-41-3
chemspiderid: 77030
dtxsid: DTXSID8066050
formula: C26H26N6O8
inchikey: JNVFJTYCXXHXEF-UHFFFAOYSA-N
norman_susdat_id: NS00020157
pubchem_cid: 85409
smiles: COc1c(cc(NC(=O)C)c(c1)N=Nc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])N(CCOC(=O)C)Cc1ccccc1
name:
Acetamide, N-[5-[[2-(acetyloxy)ethyl](phenylmethyl)amino]-2-[(2,4-dinitrophenyl)azo]-4-methoxyphenyl]-

inchi:
InChI=1S/C26H26N6O8/c1-17(33)27-22-14-25(30(11-12-40-18(2)34)16-19-7-5-4-6-8-19)26(39-3)15-23(22)29-28-21-10-9-20(31(35)36)13-24(21)32(37)38/h4-10,13-15H,11-12,16H2,1-3H3,(H,27,33)/b29-28+


name: Disodium 4,4'-[(2,4-diamino-5-methyl-1,3-phenylene)bis(azo)]bis[benzenesulphonate]
cas: 16423-67-9
formula: C19H18N6O6S2
inchikey: QNDVPOIZQPHPLL-UHFFFAOYSA-L
norman_susdat_id: NS00052468
pubchem_cid: 146284
smiles: [Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC=2C=C(C(N)=C(N=NC3=CC=C(C=C3)S(=O)(=O)[O-])C2N)C)C=C1
inchi:
InChI=1/C19H18N6O6S2.2Na/c1-11-10-16(24-22-12-2-6-14(7-3-12)32(26,27)28)18(21)19(17(11)20)25-23-13-4-8-15(9-5-13)33(29,30)31;;/h2-10H,20-21H2,1H3,(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2


name: CI 45430
cas: 16423-68-0
chebiid: CHEBI:92265
chemspiderid: 25934
formula: C20H8I4O5
inchikey: LAINPTZBIXYTIZ-UHFFFAOYSA-N
norman_susdat_id: NS00013518
pubchem_cid: 27873
smiles: [Na+].[Na+].[O-]C(=O)c1ccccc1C2=C3C=C(I)C(=O)C(=C3Oc4c(I)c([O-])c(I)cc24)I
inchi:
InChI=1S/C20H8I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2


name: Niometacin
cas: 16426-83-8
chemspiderid: 59068
dtxsid: DTXSID70167735
formula: C18H16N2O4
inchikey: DDQOEXWUZHRSOZ-UHFFFAOYSA-N
norman_susdat_id: NS00025369
pubchem_cid: 65627
smiles: COc1cc2c(cc1)n(C(=O)c1cnccc1)c(C)c2CC(=O)O
inchi:
InChI=1S/C18H16N2O4/c1-11-14(9-17(21)22)15-8-13(24-2)5-6-16(15)20(11)18(23)12-4-3-7-19-10-12/h3-8,10H,9H2,1-2H3,(H,21,22)


name: Valsartan acid
cas: 164265-78-5
chebiid: CHEBI:167832
chemspiderid: NA
dtxsid: DTXSID20881090
formula: C14H10N4O2
inchikey: USAWIVMZUYOXCF-UHFFFAOYSA-N
norman_susdat_id: NS00000459
pubchem_cid: 19388302
smiles: C1=CC=C(C(=C1)C2=CC=C(C=C2)C(=O)O)C3=NNN=N3
inchi:
InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18)


name: 2-Naphthalenecarboxamide, 4-[[5-(aminocarbonyl)-2-methylphenyl]azo]-N-(4-chlorophenyl)-3-hydroxy-
cas: 16427-65-9
dtxsid: DTXSID8066052
formula: C25H19ClN4O3
inchikey: WOMXYSXYGGUMHS-UHFFFAOYSA-N
norman_susdat_id: NS00052879
pubchem_cid: 85411
smiles: O=C(N)C1=CC=C(C(N=NC2=C(O)C(=CC=3C=CC=CC32)C(=O)NC4=CC=C(Cl)C=C4)=C1)C
inchi:
InChI=1/C25H19ClN4O3/c1-14-6-7-16(24(27)32)13-21(14)29-30-22-19-5-3-2-4-15(19)12-20(23(22)31)25(33)28-18-10-8-17(26)9-11-18/h2-13,31H,1H3,(H2,27,32)(H,28,33)


name: Benzenesulfonamide, 4-hydroxy-3-[(2-hydroxy-1-naphthalenyl)azo]-
cas: 16432-45-4
dtxsid: DTXSID8066056
formula: C16H13N3O4S
inchikey: VIEKHUZQPKISOF-UHFFFAOYSA-N
norman_susdat_id: NS00052881
pubchem_cid: NA
smiles: O=S(=O)(N)C1=CC=C(O)C(N=NC2=C(O)C=CC=3C=CC=CC32)=C1
inchi:
InChI=1/C16H13N3O4S/c17-24(22,23)11-6-8-14(20)13(9-11)18-19-16-12-4-2-1-3-10(12)5-7-15(16)21/h1-9,20-21H,(H2,17,22,23)


name: Acetamide, N-[4-[[2-nitro-4-[(4-nitrophenyl)azo]phenyl]amino]phenyl]-
cas: 16432-46-5
chemspiderid: 4588275
dtxsid: DTXSID3066057
formula: C20H16N6O5
inchikey: VWDGUPKIGZINGO-UHFFFAOYSA-N
norman_susdat_id: NS00025375
pubchem_cid: 5483796
smiles: CC(=O)Nc1ccc(Nc2ccc(cc2[N+](=O)[O-])N=Nc2ccc(cc2)[N+](=O)[O-])cc1
inchi:
InChI=1S/C20H16N6O5/c1-13(27)21-14-2-4-15(5-3-14)22-19-11-8-17(12-20(19)26(30)31)24-23-16-6-9-18(10-7-16)25(28)29/h2-12,22H,1H3,(H,21,27)/b24-23+


name: 2-(4-Benzoyl-3-hydroxyphenoxy)ethyl acrylate
cas: 16432-81-8
chemspiderid: 77034
dtxsid: DTXSID8066058
formula: C18H16O5
inchikey: NMMXJQKTXREVGN-UHFFFAOYSA-N
norman_susdat_id: NS00021729
pubchem_cid: 85416
smiles: Oc1cc(OCCOC(=O)C=C)ccc1C(=O)c1ccccc1
inchi:
InChI=1S/C18H16O5/c1-2-17(20)23-11-10-22-14-8-9-15(16(19)12-14)18(21)13-6-4-3-5-7-13/h2-9,12,19H,1,10-11H2


name: Tetrahexylammonium benzoate
cas: 16436-29-6
formula: C24H52N.C7H5O2
inchikey: PSEQWFPWQRZBOO-UHFFFAOYSA-M
norman_susdat_id: NS00086172
smiles: CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.[O-]C(=O)c1ccccc1
inchi:
InChI=1/C24H52N.C7H6O2/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;8-7(9)6-4-2-1-3-5-6/h5-24H2,1-4H3;1-5H,(H,8,9)/q+1;/p-1


name: 1,1,1,2,2,3,3,11,11,12,12,13,13,13-Tetradecafluoro-5,9-diiodotridecane
cas: 1644-06-0
dtxsid: DTXSID90895301
formula: C13H12F14I2
inchikey: LVVNOPVZNPTTLA-UHFFFAOYSA-N
norman_susdat_id: NS00112075
smiles: FC(F)(F)C(F)(F)C(F)(F)CC(I)CCCC(I)CC(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1/C13H12F14I2/c14-8(15,10(18,19)12(22,23)24)4-6(28)2-1-3-7(29)5-9(16,17)11(20,21)13(25,26)27/h6-7H,1-5H2


name: 2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-3-hydroxy-7-nitro-5-phenyl-
cas: 16442-74-3
chemspiderid: 535487
formula: C15H11N3O4
inchikey: WFQPYFHXXXIGLW-UHFFFAOYSA-N
norman_susdat_id: NS00113873
pubchem_cid: 616119
smiles: O=C1NC2=CC=C([N+]([O-])=O)C=C2C(C3=CC=CC=C3)=NC1O
inchi:
InChI=1S/C15H11N3O4/c19-14-15(20)17-13(9-4-2-1-3-5-9)11-8-10(18(21)22)6-7-12(11)16-14/h1-8,15,20H,(H,16,19)


name: N,N'-(iminodiethylene)dioleamide
cas: 16445-01-5
formula: C40H77N3O2
inchikey: GPLIMPUKYAQOSM-CLFAGFIQSA-N
norman_susdat_id: NS00052277
pubchem_cid: 6436437
smiles: O=C(NCCNCCNC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC
inchi:
InChI=1/C40H77N3O2/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/h17-20,41H,3-16,21-38H2,1-2H3,(H,42,44)(H,43,45)


name: Tris[2-[[3-(trifluoromethyl)phenyl]amino]benzoato-N,O]aluminium
cas: 16449-54-0
formula: C42H27AlF9N3O6
inchikey: OSQHGAXCVAYZPZ-UHFFFAOYSA-K
norman_susdat_id: NS00085450
inchi:
InChI=1/3C14H10F3NO2.Al/c3*15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20;/h3*1-8,18H,(H,19,20);/q;;;+3/p-3

smiles:
FC(F)(F)c1cccc(Nc2ccccc2C(=O)O[Al](OC(=O)c3ccccc3Nc4cccc(c4)C(F)(F)F)OC(=O)c5ccccc5Nc6cccc(c6)C(F)(F)F)c1


cas: 16452-02-1
formula: C20H20N2O11S3
inchikey: HQWQFTNOKTZRTH-UHFFFAOYSA-N
norman_susdat_id: NS00052278
pubchem_cid: 85425
smiles: O=S(=O)(O)OCCS(=O)(=O)C1=CC(OC)=C(N=NC=2C=C(C=3C=CC=CC3C2O)S(=O)(=O)O)C=C1C
name:
4-hydroxy-3-[[2-methoxy-5-methyl-4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]naphthalenesulphonic acid

inchi:
InChI=1/C20H20N2O11S3/c1-12-9-15(17(32-2)11-18(12)34(24,25)8-7-33-36(29,30)31)21-22-16-10-19(35(26,27)28)13-5-3-4-6-14(13)20(16)23/h3-6,9-11,23H,7-8H2,1-2H3,(H,26,27,28)(H,29,30,31)


name: 2-Naphthalenesulfonic acid, 7-amino-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)azo]-
cas: 16452-06-5
dtxsid: DTXSID2066060
formula: C17H15N3O8S2
inchikey: ZPRUFNWBYQKDGT-UHFFFAOYSA-N
norman_susdat_id: NS00053078
pubchem_cid: 85426
smiles: O=S(=O)(O)C1=CC(OC)=CC=C1N=NC=2C(O)=C3C=CC(N)=CC3=CC2S(=O)(=O)O
inchi:
InChI=1/C17H15N3O8S2/c1-28-11-3-5-13(14(8-11)29(22,23)24)19-20-16-15(30(25,26)27)7-9-6-10(18)2-4-12(9)17(16)21/h2-8,21H,18H2,1H3,(H,22,23,24)(H,25,26,27)


name: Antimony oxalate
cas: 16455-98-4
formula: C2H2O4.xSb
inchikey: UEYWTODFAYBIKU-UHFFFAOYSA-H
norman_susdat_id: NS00086268
smiles: [SbH3+3].[SbH3+3].[O-]C(=O)C(=O)[O-].[O-]C(=O)C(=O)[O-].[O-]C(=O)C(=O)[O-]
inchi:
InChI=1/3C2H2O4.2Sb.6H/c3*3-1(4)2(5)6;;;;;;;;/h3*(H,3,4)(H,5,6);;;;;;;;/q;;;2*+3;;;;;;/p-6/r3C2H2O4.2H3Sb/c3*3-1(4)2(5)6;;/h3*(H,3,4)(H,5,6);2*1H3/q;;;2*+3/p-6


cas: 1645848-42-5
dtxsid: DTXSID80897612
norman_susdat_id: NS00111874
name:
Siloxanes and Silicones, di-Me, polymers with 3-[(2-aminoethyl)amino)propyl silsesquioxanes, hydroxy-terminated, reaction products with 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-1-octanesulfonyl fluoride


cas: 1645850-46-9
dtxsid: DTXSID00897654
norman_susdat_id: NS00109113
name:
Sulfonamides, C7-8-alkane, perfluoro, N-ethyl-N-(hydroxyethyl), reaction products with 1,3-bis(isocyanatomethyl)benzene and N-butyl-1-butanamine


cas: 1645852-09-0
dtxsid: DTXSID10897680
norman_susdat_id: NS00109479
name:
Sulfonamides, C7-8-alkane, perfluoro, N-ethyl-N-(hydroxyethyl), reaction products with 1,3-bis(isocyanatomethyl)benzene


name: 11beta,17,21-Trihydroxypregn-4-ene-3,20-dione 17-acetate
cas: 16463-74-4
chemspiderid: 5883531
dtxsid: DTXSID60167784
formula: C23H32O6
inchikey: HDEDWNHZBWFQCB-JZYPGELDSA-N
norman_susdat_id: NS00025381
pubchem_cid: 7566349
smiles: CC(=O)OC1(CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C)C(=O)CO
inchi:
InChI=1S/C23H32O6/c1-13(25)29-23(19(28)12-24)9-7-17-16-5-4-14-10-15(26)6-8-21(14,2)20(16)18(27)11-22(17,23)3/h10,16-18,20,24,27H,4-9,11-12H2,1-3H3/t16-,17-,18+,20+,21-,22+,23-/m0/s1


name: Efinaconazole
cas: 164650-44-6
chebiid: CHEBI:82718
dtxsid: DTXSID40167787
formula: C18H22F2N4O
inchikey: NFEZZTICAUWDHU-RDTXWAMCSA-N
norman_susdat_id: NS00068121
pubchem_cid: 489181
smiles: C=C1CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1
inchi:
InChI=1S/C18H22F2N4O/c1-13-5-7-23(8-6-13)14(2)18(25,10-24-12-21-11-22-24)16-4-3-15(19)9-17(16)20/h3-4,9,11-12,14,25H,1,5-8,10H2,2H3/t14-,18-/m1/s1


name: Dutasteride
cas: 164656-23-9
chemspiderid: 134801
dtxsid: DTXSID8046452
formula: C27H30F6N2O2
inchikey: JWJOTENAMICLJG-VYZSUTEISA-N
norman_susdat_id: NS00008508
pubchem_cid: 152945
smiles: C[C@]12CCC3[C@@H](CC[C@H]4NC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2C(=O)Nc1cc(ccc1C(F)(F)F)C(F)(F)F
inchi:
InChI=1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17?,19+,21+,24-,25+/m0/s1


cas: 1646594-71-9
dtxsid: DTXSID30882937
norman_susdat_id: NS00109976
name:
2-Propenoic acid, 2-methyl-, methyl ester, polymer with 1,1-difluoroethene, ethyl 2-propenoate and 1,1,2,3,3,3-hexafluoro-1-propene


cas: 1646599-55-4
dtxsid: DTXSID50897700
norman_susdat_id: NS00110852
name:
Poly[oxy(1,1,2,2-tetrafluoro-1,2-ethanediyl)], α-(2,2,2-trifluoroacetyl)-ω-[(2,2,2-trifluoroacetyl)oxy]-


cas: 16470-24-9
inchikey: CPZFDTYTCMAAQX-UHFFFAOYSA-J
norman_susdat_id: NS00078190
name:
tetrasodium 4,4'-bis[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulphonatoanilino)-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate]

smiles:
[Na+].[Na+].[Na+].[Na+].OCCN(CCO)c1nc(Nc2ccc(cc2)S([O-])(=O)=O)nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5ccc(cc5)S([O-])(=O)=O)nc(n4)N(CCO)CCO)cc3S([O-])(=O)=O)c(c2)S([O-])(=O)=O)n1


name: 2-(2-ethoxy-1-butenyl)-1-(3-sulphonatopropyl)naphtho[1,2-d]thiazolium
cas: 16470-41-0
dtxsid: DTXSID10936982
formula: C20H24NO4S2
inchikey: ZYECOWRNUCPBQN-UHFFFAOYSA-N
norman_susdat_id: NS00052185
pubchem_cid: 86005
smiles: O=S(=O)([O-])CCC[N+]1=C(SC2=CC=C3C=CC=CC3=C21)C=C(OCC)CC
inchi:
InChI=1/C20H23NO4S2/c1-3-16(25-4-2)14-19-21(12-7-13-27(22,23)24)20-17-9-6-5-8-15(17)10-11-18(20)26-19/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3


name: 2-[2-(phenylamino)vinyl]-1-(3-sulphonatopropyl)naphtho[1,2-d]thiazolium
cas: 16470-42-1
dtxsid: DTXSID70936983
formula: C22H21N2O3S2
inchikey: UMIOJVMUXCGWLB-UHFFFAOYSA-N
norman_susdat_id: NS00051852
pubchem_cid: NA
smiles: O=S(=O)([O-])CCC[N+]1=C(SC2=CC=C3C=CC=CC3=C21)C=CNC=4C=CC=CC4
inchi:
InChI=1/C22H20N2O3S2/c25-29(26,27)16-6-15-24-21(13-14-23-18-8-2-1-3-9-18)28-20-12-11-17-7-4-5-10-19(17)22(20)24/h1-5,7-14H,6,15-16H2,(H,25,26,27)


cas: 16472-09-6
chemspiderid: 77055
dtxsid: DTXSID7074614
formula: C25H21N1O6
inchikey: DFCPUQBIQUKULF-UHFFFAOYSA-N
norman_susdat_id: NS00025385
pubchem_cid: 85441
smiles: COC(=O)CCc1cc(C)c(Oc2cc(O)c3C(=O)c4c(cccc4)C(=O)c3c2N)cc1
name:
Benzenepropanoic acid, 4-[(1-amino-9,10-dihydro-4-hydroxy-9,10-dioxo-2-anthracenyl)oxy]-3-methyl-, methyl ester

inchi:
InChI=1S/C25H21NO6/c1-13-11-14(8-10-20(28)31-2)7-9-18(13)32-19-12-17(27)21-22(23(19)26)25(30)16-6-4-3-5-15(16)24(21)29/h3-7,9,11-12,27H,8,10,26H2,1-2H3


name: 1,8-Bis((4-(2-hydroxyethoxy)phenyl)amino)anthraquinone
cas: 16472-23-4
chemspiderid: 77056
dtxsid: DTXSID20167801
formula: C30H26N2O6
inchikey: YBMYFNLKIQTRKS-UHFFFAOYSA-N
norman_susdat_id: NS00025386
pubchem_cid: 85442
smiles: OCCOc1ccc(Nc2cccc3c2C(=O)c2c(Nc4ccc(OCCO)cc4)cccc2C3=O)cc1
inchi:
InChI=1S/C30H26N2O6/c33-15-17-37-21-11-7-19(8-12-21)31-25-5-1-3-23-27(25)30(36)28-24(29(23)35)4-2-6-26(28)32-20-9-13-22(14-10-20)38-18-16-34/h1-14,31-34H,15-18H2


name: 1,4-Bis((4-(2-hydroxyethoxy)phenyl)amino)anthraquinone
cas: 16472-24-5
chemspiderid: 76922
dtxsid: DTXSID80167802
formula: C30H26N2O6
inchikey: DHDAEMGLNSEYEH-UHFFFAOYSA-N
norman_susdat_id: NS00025387
pubchem_cid: 85443
smiles: OCCOc1ccc(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(Nc3ccc(OCCO)cc3)cc2)cc1
inchi:
InChI=1S/C30H26N2O6/c33-15-17-37-21-9-5-19(6-10-21)31-25-13-14-26(32-20-7-11-22(12-8-20)38-18-16-34)28-27(25)29(35)23-3-1-2-4-24(23)30(28)36/h1-14,31-34H,15-18H2


name: 1,1'-methylenebis(5-L-oxoproline)
cas: 16473-66-8
formula: C11H14N2O6
inchikey: XAYYGTJLXVXLMB-UHFFFAOYSA-N
norman_susdat_id: NS00052186
pubchem_cid: 86007
smiles: O=C(O)C1N(C(=O)CC1)CN2C(=O)CCC2C(=O)O
inchi:
InChI=1/C11H14N2O6/c14-8-3-1-6(10(16)17)12(8)5-13-7(11(18)19)2-4-9(13)15/h6-7H,1-5H2,(H,16,17)(H,18,19)


cas: 16479-50-8
dtxsid: DTXSID20936993
formula: C35H54O10
inchikey: CERUVRSAHAFOLZ-UHFFFAOYSA-N
norman_susdat_id: NS00052202
pubchem_cid: NA
smiles: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(O)C(O)C7)C(O)C6)CCC5(C)C4CCC23C
name:
3ß-[[2,6-dideoxy-4-O-(2,6-dideoxy-ß-D-ribo-hexopyranosyl)-ß-D-ribo-hexopyranosyl]oxy]-14-hydroxy-5ß-card-20(22)-enolide

inchi:
InChI=1/C35H54O10/c1-18-31(39)26(36)15-30(42-18)45-32-19(2)43-29(16-27(32)37)44-22-7-10-33(3)21(14-22)5-6-25-24(33)8-11-34(4)23(9-12-35(25,34)40)20-13-28(38)41-17-20/h13,18-19,21-27,29-32,36-37,39-40H,5-12,14-17H2,1-4H3


name: 2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-N-(4-nitrophenyl)heptanamide
cas: 164796-44-5
dtxsid: DTXSID00896208
formula: C13H5F13N2O3
inchikey: ZVYZWOLDZMWXAQ-UHFFFAOYSA-N
norman_susdat_id: NS00109036
smiles: [O-][N+](=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
inchi:
InChI=1S/C13H5F13N2O3/c14-8(15,7(29)27-5-1-3-6(4-2-5)28(30)31)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h1-4H,(H,27,29)


name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-(4-nitrophenyl)nonanamide
cas: 164796-46-7
dtxsid: DTXSID10896214
formula: C15H5F17N2O3
inchikey: CUOUHXHRFRMHRU-UHFFFAOYSA-N
norman_susdat_id: NS00109399
smiles: [O-][N+](=O)c1ccc(NC(=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)cc1
inchi:
InChI=1S/C15H5F17N2O3/c16-8(17,7(35)33-5-1-3-6(4-2-5)34(36)37)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h1-4H,(H,33,35)


name: Podophyllotoxin-beta-D-glucoside
cas: 16481-54-2
dtxsid: DTXSID80936999
formula: C28H32O13
inchikey: NXVJTGLCCSFGAT-UHFFFAOYSA-N
norman_susdat_id: NS00097009
smiles: COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C(C(O6)CO)O)O)O
inchi:
InChI=1S/C28H32O13/c1-34-17-4-11(5-18(35-2)26(17)36-3)20-12-6-15-16(39-10-38-15)7-13(12)25(14-9-37-27(33)21(14)20)41-28-24(32)23(31)22(30)19(8-29)40-28/h4-7,14,19-25,28-32H,8-10H2,1-3H3


name: Dihydroxyaluminium sodium carbonate
cas: 16482-55-6
formula: CH2AlO5.Na
inchikey: SEIGJEJVIMIXIU-UHFFFAOYSA-J
norman_susdat_id: NS00085171
smiles: [Na+].O[Al+]O.[O-]C(=O)[O-]
inchi:
InChI=1/CH2O3.Al.Na.2H2O/c2-1(3)4;;;;/h(H2,2,3,4);;;2*1H2/q;+3;+1;;/p-4/rCH2O3.AlH2O2.Na/c2-1(3)4;2-1-3;/h(H2,2,3,4);2-3H;/q;2*+1/p-2


name: Sodium [N-[2-[bis(carboxymethyl)amino]ethyl]-N-(2-hydroxyethyl)glycinato(3-)]ferrate(1-)
cas: 16485-47-5
formula: C10H15FeN2O7.Na
inchikey: NXAFMLOGAMNMRW-UHFFFAOYSA-K
norman_susdat_id: NS00086270
smiles: [Na+].[Fe++].OCCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O
inchi:
InChI=1/C10H18N2O7.Fe.Na/c13-4-3-11(5-8(14)15)1-2-12(6-9(16)17)7-10(18)19;;/h13H,1-7H2,(H,14,15)(H,16,17)(H,18,19);;/q;+2;+1/p-3


cas: 1648534-82-0
dtxsid: DTXSID90897688
norman_susdat_id: NS00112231
name:
2-Propenoic acid, polymers with lauryl acrylate and 2-[methyl[(perfluoro-C4-8-alkyl)sulfonyl]amino]ethyl acrylate


cas: 1648539-69-8
dtxsid: DTXSID80897672
norman_susdat_id: NS00111880
name:
Poly(oxy-1,2-ethanediyl), α-[2-(methylamino)ethyl]-ω-hydroxy-, N-[(perfluoro-C4-8-alkyl)sulfonyl] derivs., C12-16-alkyl ethers


cas: 1648540-20-8
dtxsid: DTXSID20897691
norman_susdat_id: NS00109832
name:
2-Propenoic acid, 2-(methylamino)ethyl ester, N-[(perfluoro-C4-8-alkyl)sulfonyl] derivs., polymers with propene


name: Perfluoro-9-(trifluoromethyl)decanoic acid
cas: 16486-94-5
chemspiderid: 77062
dtxsid: DTXSID7066063
formula: C11H1F21O2
inchikey: FTUYMACVNWCLNM-UHFFFAOYSA-N
norman_susdat_id: NS00011267
pubchem_cid: 85448
smiles: O=C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
inchi:
InChI=1S/C11HF21O2/c12-2(13,1(33)34)4(15,16)6(19,20)8(23,24)9(25,26)7(21,22)5(17,18)3(14,10(27,28)29)11(30,31)32/h(H,33,34)


name: Perfluoro-11-(trifluoromethyl)dodecanoic acid
cas: 16486-96-7
chemspiderid: 77063
dtxsid: DTXSID2066064
formula: C13H1F25O2
inchikey: CQXLVCXAWBBSDD-UHFFFAOYSA-N
norman_susdat_id: NS00011269
pubchem_cid: 85449
smiles: O=C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
inchi:
InChI=1S/C13HF25O2/c14-2(15,1(39)40)4(17,18)6(21,22)8(25,26)10(29,30)11(31,32)9(27,28)7(23,24)5(19,20)3(16,12(33,34)35)13(36,37)38/h(H,39,40)


name: Nitracaine
cas: 1648893-21-3
chemspiderid: 29341792
formula: C16H24N2O4
inchikey: SPTIETJWCCCJSE-UHFFFAOYSA-N
norman_susdat_id: NS00017660
pubchem_cid: 91936940
smiles: CCN(CC(COC(=O)c1ccc(cc1)N(=O)=O)(C)C)CC
inchi:
InChI=1S/C16H24N2O4/c1-5-17(6-2)11-16(3,4)12-22-15(19)13-7-9-14(10-8-13)18(20)21/h7-10H,5-6,11-12H2,1-4H3


name: Azaperone
cas: 1649-18-9
chebiid: CHEBI:88301
chemspiderid: 14695
dtxsid: DTXSID2045361
formula: C19H22F1N3O1
inchikey: XTKDAFGWCDAMPY-UHFFFAOYSA-N
norman_susdat_id: NS00000088
pubchem_cid: 15443
smiles: C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3
inchi:
InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2


name: Sc-58272
cas: 164931-25-3
dtxsid: DTXSID00167824
formula: C33H52N6O4
inchikey: WHLPIOSHBKQGHA-KYJUHHDHSA-N
norman_susdat_id: NS00071094
pubchem_cid: 446385
smiles: Cc1nccn1CCCCc1ccc(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC2CCCCC2)cc1
inchi:
InChI=1S/C33H52N6O4/c1-25-35-20-22-39(25)21-8-6-11-27-13-15-28(16-14-27)23-31(41)37-30(24-40)33(43)38-29(12-5-7-18-34)32(42)36-19-17-26-9-3-2-4-10-26/h13-16,20,22,26,29-30,40H,2-12,17-19,21,23-24,34H2,1H3,(H,36,42)(H,37,41)(H,38,43)/t29-,30-/m0/s1


name: Benzoic acid, 4-[(butoxycarbonyl)oxy]-, 4-ethoxyphenyl ester
cas: 16494-24-9
chemspiderid: 77070
dtxsid: DTXSID7066067
formula: C20H22O6
inchikey: GIJIKFKGLZGENN-UHFFFAOYSA-N
norman_susdat_id: NS00025399
pubchem_cid: 85456
smiles: CCCCOC(=O)Oc1ccc(cc1)C(=O)Oc1ccc(OCC)cc1
inchi:
InChI=1S/C20H22O6/c1-3-5-14-24-20(22)26-18-8-6-15(7-9-18)19(21)25-17-12-10-16(11-13-17)23-4-2/h6-13H,3-5,14H2,1-2H3


name: N,N'-Diphenylphthaldiamide
cas: 16497-41-9
chemspiderid: 77073
dtxsid: DTXSID80167827
formula: C20H16N2O2
inchikey: ZYACJWRVLBPZNG-UHFFFAOYSA-N
norman_susdat_id: NS00025401
pubchem_cid: 85459
smiles: O=C(Nc1ccccc1)c1c(cccc1)C(=O)Nc1ccccc1
inchi:
InChI=1S/C20H16N2O2/c23-19(21-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(24)22-16-11-5-2-6-12-16/h1-14H,(H,21,23)(H,22,24)


name: 1,5-bis[(3-methyloxypropyl)amino]-9,10-anthracenedione
cas: 165038-51-7
chemspiderid: 4168577
formula: C22H26N2O4
inchikey: BTCOFBMHRIBRNW-UHFFFAOYSA-N
norman_susdat_id: NS00002114
pubchem_cid: 4988369
smiles: COCCCNc1cccc2C(=O)c3c(NCCCOC)cccc3C(=O)c12
inchi:
InChI=1S/C22H26N2O4/c1-27-13-5-11-23-17-9-3-7-15-19(17)21(25)16-8-4-10-18(20(16)22(15)26)24-12-6-14-28-2/h3-4,7-10,23-24H,5-6,11-14H2,1-2H3


name: Ethomoxane
cas: 16509-23-2
chemspiderid: 18048
formula: C15H23NO3
inchikey: WKRAEDUMAWVCOC-UHFFFAOYSA-N
norman_susdat_id: NS00114023
pubchem_cid: 19127
smiles: CCCCNCC1COc2cccc(c2O1)OCC
inchi:
InChI=1S/C15H23NO3/c1-3-5-9-16-10-12-11-18-14-8-6-7-13(17-4-2)15(14)19-12/h6-8,12,16H,3-5,9-11H2,1-2H3


name: Stearic monoethanolamide
cas: 16509-77-6
chemspiderid: 2297572
dtxsid: DTXSID00167844
formula: C20H39N1O3
inchikey: XDJMWTMWHKGSEB-UHFFFAOYSA-N
norman_susdat_id: NS00013720
pubchem_cid: 3032655
smiles: CCCCCCCCCCCCCCCCCC(=O)OCC(N)=O
inchi:
InChI=1S/C20H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)24-18-19(21)22/h2-18H2,1H3,(H2,21,22)


name: 3-(Perfluorooctyl)propanol
cas: 1651-41-8
chemspiderid: 2056647
dtxsid: DTXSID10379991
formula: C11H7F17O1
inchikey: FQTWAKFTSLUFFS-UHFFFAOYSA-N
norman_susdat_id: NS00018810
pubchem_cid: 2776329
smiles: 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
inchi:
InChI=1S/C11H7F17O/c12-4(13,2-1-3-29)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h29H,1-3H2


name: Al5927
cas: 165117-67-9
formula: C12H14N2O5S3
inchikey: LRRAIRJIZOLGPR-UHFFFAOYSA-N
norman_susdat_id: NS00068981
pubchem_cid: 4316
smiles: COc1ccc(CNS(=O)(=O)c2ccc(S(N)(=O)=O)s2)cc1
inchi:
InChI=1S/C12H14N2O5S3/c1-19-10-4-2-9(3-5-10)8-14-22(17,18)12-7-6-11(20-12)21(13,15)16/h2-7,14H,8H2,1H3,(H2,13,15,16)


name: 7-(5-butoxy-6-methyl-2H-benzotriazol-2-yl)-3-phenyl-2-benzopyrone
cas: 16515-58-5
dtxsid: DTXSID10884914
formula: C26H23N3O3
inchikey: NZWVDAODQMTJDN-UHFFFAOYSA-N
norman_susdat_id: NS00052273
pubchem_cid: 85465
smiles: O=C1OC=2C=C(C=CC2C=C1C=3C=CC=CC3)N4N=NC=5C=C(OCCCC)C(=CC54)C
inchi:
InChI=1/C26H23N3O3/c1-3-4-12-31-24-16-22-23(13-17(24)2)29(28-27-22)20-11-10-19-14-21(18-8-6-5-7-9-18)26(30)32-25(19)15-20/h5-11,13-16H,3-4,12H2,1-2H3


name: Perfluorooctadecanoic acid (PFODA)
cas: 16517-11-6
chemspiderid: 146575
dtxsid: DTXSID1066071
formula: C18H1F35O2
inchikey: ZTSDOGSKTICNPQ-UHFFFAOYSA-N
norman_susdat_id: NS00011277
pubchem_cid: 167547
inchi:
InChI=1S/C18HF35O2/c19-2(20,1(54)55)3(21,22)4(23,24)5(25,26)6(27,28)7(29,30)8(31,32)9(33,34)10(35,36)11(37,38)12(39,40)13(41,42)14(43,44)15(45,46)16(47,48)17(49,50)18(51,52)53/h(H,54,55)

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


name: HC Blue no. 17
cas: 16517-75-2
chemspiderid: 23350007
dtxsid: DTXSID70167851
formula: C21H26N3O2
inchikey: DXNBFDTUGLSSOR-UHFFFAOYSA-N
norman_susdat_id: NS00021027
pubchem_cid: NA
smiles: COS(=O)(=O)[O-].Cc1c(N)c2c(C(=O)c3ccccc3C2=O)c(NCCC[N+](C)(C)C)c1
inchi:
InChI=1S/C21H25N3O2/c1-13-12-16(23-10-7-11-24(2,3)4)17-18(19(13)22)21(26)15-9-6-5-8-14(15)20(17)25/h5-6,8-9,12H,7,10-11H2,1-4H3,(H2-,22,23,25,26)/p+1


name: 1-Amino-9,10-dihydro-4-hydroxy-9,10-dioxo-2-anthryl 4-ethoxybenzenesulphonate
cas: 16517-80-9
chemspiderid: 77081
dtxsid: DTXSID30167852
formula: C22H17N1O7S1
inchikey: JNVVHAUTUNBSEZ-UHFFFAOYSA-N
norman_susdat_id: NS00025405
pubchem_cid: 85467
smiles: CCOc1ccc(cc1)S(=O)(=O)Oc1cc(O)c2C(=O)c3c(cccc3)C(=O)c2c1N
inchi:
InChI=1S/C22H17NO7S/c1-2-29-12-7-9-13(10-8-12)31(27,28)30-17-11-16(24)18-19(20(17)23)22(26)15-6-4-3-5-14(15)21(18)25/h3-11,24H,2,23H2,1H3


name: 1-Amino-9,10-dihydro-4-hydroxy-9,10-dioxo-2-anthryl 4-methoxybenzenesulphonate
cas: 16517-83-2
chemspiderid: 77082
dtxsid: DTXSID90167853
formula: C21H15N1O7S1
inchikey: FAYSAYVCKNLINZ-UHFFFAOYSA-N
norman_susdat_id: NS00025406
pubchem_cid: 85468
smiles: COc1ccc(cc1)S(=O)(=O)Oc1cc(O)c2C(=O)c3c(cccc3)C(=O)c2c1N
inchi:
InChI=1S/C21H15NO7S/c1-28-11-6-8-12(9-7-11)30(26,27)29-16-10-15(23)17-18(19(16)22)21(25)14-5-3-2-4-13(14)20(17)24/h2-10,23H,22H2,1H3


cas: 165178-32-5
dtxsid: DTXSID90882938
norman_susdat_id: NS00112028
name:
Propane, 1,1,1,2,2,3,3-heptafluoro-3-[(trifluoroethenyl)oxy]-, polymer with tetrafluoroethene and trifluoro(trifluoromethoxy)ethane


name: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl prop-2-enoate
cas: 1652-60-4
dtxsid: DTXSID10895747
formula: C14H9F17O2
inchikey: GHAHNTDCKCXNGO-UHFFFAOYSA-N
norman_susdat_id: NS00109369
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)CCCOC(=O)C=C
inchi:
InChI=1S/C14H9F17O2/c1-2-6(32)33-5-3-4-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h2H,1,3-5H2


name: Perfluorooctanesulfonamido ammonium iodide
cas: 1652-63-7
dtxsid: DTXSID8051419
formula: C14H16F17IN2O2S
inchikey: MLIMEVJPZQAQQE-UHFFFAOYSA-M
norman_susdat_id: NS00111593
smiles: [I-].C[N+](C)(C)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
inchi:
InChI=1S/C14H16F17N2O2S.HI/c1-33(2,3)6-4-5-32-36(34,35)14(30,31)12(25,26)10(21,22)8(17,18)7(15,16)9(19,20)11(23,24)13(27,28)29;/h32H,4-6H2,1-3H3;1H/q+1;/p-1


name: Ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodononanoate
cas: 165281-74-3
dtxsid: DTXSID50895706
formula: C11H8F13IO2
inchikey: JGUVWYUPMQRWNA-UHFFFAOYSA-N
norman_susdat_id: NS00110738
smiles: CCOC(=O)C(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1/C11H8F13IO2/c1-2-27-5(26)4(25)3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h4H,2-3H2,1H3


name: Zinc didocosanoate
cas: 16529-65-0
formula: C22H44O2.1/2Zn
inchikey: IJQXGKBNDNQWAT-UHFFFAOYSA-L
norman_susdat_id: NS00085524
smiles: [Zn+2].CCCCCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCC(=O)[O-]
inchi:
InChI=1/2C22H44O2.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;/h2*2-21H2,1H3,(H,23,24);/q;;+2/p-2


name: Tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) phosphate
cas: 165325-62-2
dtxsid: DTXSID20858545
formula: C24H12F39O4P
inchikey: LCACBPBFZQHXSG-UHFFFAOYSA-N
norman_susdat_id: NS00109565
inchi:
InChI=1S/C24H12F39O4P/c25-7(26,10(31,32)13(37,38)16(43,44)19(49,50)22(55,56)57)1-4-65-68(64,66-5-2-8(27,28)11(33,34)14(39,40)17(45,46)20(51,52)23(58,59)60)67-6-3-9(29,30)12(35,36)15(41,42)18(47,48)21(53,54)24(61,62)63/h1-6H2

smiles:
FC(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)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F


name: N-(2-Ethoxy-2-oxoethyl)-N,N-dimethylhexadecan-1-aminium chloride
cas: 16535-55-0
chemspiderid: 15365090
dtxsid: DTXSID00628203
formula: C22H46N1O2
inchikey: DCZOTHMWVAIKSD-UHFFFAOYSA-M
norman_susdat_id: NS00025412
pubchem_cid: 22761786
smiles: [Cl-].CCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)OCC
inchi:
InChI=1S/C22H46NO2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(3,4)21-22(24)25-6-2/h5-21H2,1-4H3/q+1


name: Benzenesulfonamide, 4-[(5-cyano-1,2-dihydro-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)azo]-
cas: 16539-99-4
dtxsid: DTXSID6066078
formula: C13H11N5O4S
inchikey: WVIPTGNFFZTKHS-UHFFFAOYSA-N
norman_susdat_id: NS00052653
pubchem_cid: 85485
smiles: N#CC1=C(O)N=C(O)C(N=NC2=CC=C(C=C2)S(=O)(=O)N)=C1C
inchi:
InChI=1/C13H11N5O4S/c1-7-10(6-14)12(19)16-13(20)11(7)18-17-8-2-4-9(5-3-8)23(15,21)22/h2-5H,1H3,(H2,15,21,22)(H2,16,19,20)


name: 1-(3,4-dimethoxybenzyl)-1,2,3,4-tetrahydro-6,7-dimethoxyisoquinolinium chloride
cas: 1654-28-0
formula: C20H25NO4.ClH
inchikey: VMPLLPIDRGXFTQ-UHFFFAOYSA-N
norman_susdat_id: NS00082186
smiles: [Cl-].COc1ccc(CC2[NH2+]CCc3cc(OC)c(OC)cc23)cc1OC
inchi:
InChI=1/C20H25NO4.ClH/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16;/h5-6,10-12,16,21H,7-9H2,1-4H3;1H


name: Guamecycline
cas: 16545-11-2
chebiid: CHEBI:135854
chemspiderid: 16735840
formula: C29H38N8O8
inchikey: DIRJDIBCAHCCFL-AQFAATAFSA-N
norman_susdat_id: NS00011903
pubchem_cid: NA
inchi:
InChI=1S/C29H38N8O8/c1-28(44)13-5-4-6-16(38)17(13)21(39)18-14(28)11-15-20(35(2)3)22(40)19(24(42)29(15,45)23(18)41)25(43)33-12-36-7-9-37(10-8-36)27(32)34-26(30)31/h4-6,14-15,20,38,40-41,44-45H,7-12H2,1-3H3,(H,33,43)(H5,30,31,32,34)/t14-,15-,20-,28+,29-/m0/s1

smiles:
C[C@]1(c2cccc(c2C(=O)C3=C([C@]4([C@@H](C[C@@H]31)[C@@H](C(=C(C4=O)C(=O)NCN5CCN(CC5)C(=N)NC(=N)N)O)N(C)C)O)O)O)O


name: Octadecyl (((4-hydroxy-3,5-dimethylphenyl)methyl)thio)acetate
cas: 16545-53-2
chemspiderid: 76968
dtxsid: DTXSID80167948
formula: C29H50O3S1
inchikey: IXVLEAZXSJJKFR-UHFFFAOYSA-N
norman_susdat_id: NS00025415
pubchem_cid: 85488
smiles: CCCCCCCCCCCCCCCCCCOC(=O)CSCc1cc(C)c(O)c(C)c1
inchi:
InChI=1S/C29H50O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-28(30)24-33-23-27-21-25(2)29(31)26(3)22-27/h21-22,31H,4-20,23-24H2,1-3H3


name: Propanoic acid, 3,3'-thiobis-, ditetradecyl ester
cas: 16545-54-3
chemspiderid: 77099
dtxsid: DTXSID1066079
formula: C34H66O4S1
inchikey: LVEOKSIILWWVEO-UHFFFAOYSA-N
norman_susdat_id: NS00013600
pubchem_cid: 85489
smiles: CCCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCCC
inchi:
InChI=1S/C34H66O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-37-33(35)27-31-39-32-28-34(36)38-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3


name: Neotame
cas: 165450-17-9
chemspiderid: 3032042
dtxsid: DTXSID50167950
formula: C20H30N2O5
inchikey: HLIAVLHNDJUHFG-UHFFFAOYSA-N
norman_susdat_id: NS00007809
pubchem_cid: 3804937
smiles: COC(=O)C(Cc1ccccc1)NC(=O)C(CC(O)=O)NCCC(C)(C)C
inchi:
InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)


name: Methyl perfluorohexadecanoate
cas: 165457-57-8
dtxsid: DTXSID60374976
formula: C17H3F31O2
inchikey: HFKIAPZSCAKSNP-UHFFFAOYSA-N
norman_susdat_id: NS00110871
inchi:
InChI=1S/C17H3F31O2/c1-50-2(49)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)15(42,43)16(44,45)17(46,47)48/h1H3

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


name: Silver, (6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedionato-βO3,βO5)(triethylphosphine)-
cas: 165461-74-5
dtxsid: DTXSID70897045
formula: C16H29AgF7O2P
inchikey: BAMJHUAFKVVCET-UHFFFAOYSA-O
norman_susdat_id: NS00111523
smiles: CCP(CC)(CC)[Ag]1OC(CC(O1)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C
inchi:
InChI=1/C10H13F7O2.C6H15P.Ag/c1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;1-4-7(5-2)6-3;/h5-6H,4H2,1-3H3;4-6H2,1-3H3;/q-2;;+1/p+1


name: Disodium naphthalene-1,5-disulphonate
cas: 1655-29-4
formula: C10H8O6S2.2Na
inchikey: YGSZNSDQUQYJCY-UHFFFAOYSA-L
norman_susdat_id: NS00082716
smiles: [Na+].[Na+].[O-]S(=O)(=O)c1cccc2c(cccc12)S(=O)(=O)[O-]
inchi:
InChI=1/C10H8O6S2.2Na/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;;/h1-6H,(H,11,12,13)(H,14,15,16);;/q;2*+1/p-2


name: Disodium naphthalene-2,7-disulphonate
cas: 1655-35-2
formula: C10H8O6S2.2Na
inchikey: XOIWXJSPLXGSLZ-UHFFFAOYSA-L
norman_susdat_id: NS00082722
smiles: [Na+].[Na+].[O-]S(=O)(=O)c1ccc2ccc(cc2c1)S(=O)(=O)[O-]
inchi:
InChI=1/C10H8O6S2.2Na/c11-17(12,13)9-3-1-7-2-4-10(18(14,15)16)6-8(7)5-9;;/h1-6H,(H,11,12,13)(H,14,15,16);;/q;2*+1/p-2


name: Disodium naphthalene-1,6-disulphonate
cas: 1655-43-2
formula: C10H8O6S2.2Na
inchikey: FXJFYEOXUWERCL-UHFFFAOYSA-L
norman_susdat_id: NS00082717
smiles: [Na+].[Na+].[O-]S(=O)(=O)c1ccc2c(cccc2c1)S(=O)(=O)[O-]
inchi:
InChI=1/C10H8O6S2.2Na/c11-17(12,13)8-4-5-9-7(6-8)2-1-3-10(9)18(14,15)16;;/h1-6H,(H,11,12,13)(H,14,15,16);;/q;2*+1/p-2


name: Disodium naphthalene-2,6-disulphonate
cas: 1655-45-4
formula: C10H8O6S2.2Na
inchikey: WZZLWPIYWZEJOX-UHFFFAOYSA-L
norman_susdat_id: NS00082723
smiles: [Na+].[Na+].[O-]S(=O)(=O)c1ccc2cc(ccc2c1)S(=O)(=O)[O-]
inchi:
InChI=1/C10H8O6S2.2Na/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9;;/h1-6H,(H,11,12,13)(H,14,15,16);;/q;2*+1/p-2


name: N-(2,4-dinitrophenyl)-DL-glutamic acid
cas: 1655-48-7
formula: C11H13N3O8
inchikey: NZBKHTRVUNPZEN-QMMMGPOBSA-N
norman_susdat_id: NS00047545
pubchem_cid: 15593839
smiles: O=C(O)CCC(NC1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)O
inchi:
InChI=1/C11H11N3O8/c15-10(16)4-3-8(11(17)18)12-7-2-1-6(13(19)20)5-9(7)14(21)22/h1-2,5,8,12H,3-4H2,(H,15,16)(H,17,18)


name: N2,N6-bis(2,4-dinitrophenyl)-L-lysine
cas: 1655-49-8
formula: C18H22N6O10
inchikey: XFVSVNWYIWINEC-HNNXBMFYSA-N
norman_susdat_id: NS00046806
pubchem_cid: 96818
smiles: O=C(O)C(NC1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CCCCNC2=CC=C(C=C2[N+](=O)[O-])[N+](=O)[O-]
inchi:
InChI=1/C18H18N6O10/c25-18(26)15(20-14-7-5-12(22(29)30)10-17(14)24(33)34)3-1-2-8-19-13-6-4-11(21(27)28)9-16(13)23(31)32/h4-7,9-10,15,19-20H,1-3,8H2,(H,25,26)


name: N-(2,4-dinitrophenyl)-L-tryptophan
cas: 1655-51-2
formula: C17H16N4O6
inchikey: LAPUOPKWYOOCKL-HNNXBMFYSA-N
norman_susdat_id: NS00048192
pubchem_cid: 101193
smiles: O=C(O)C(NC1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CC2=CNC=3C=CC=CC32
inchi:
InChI=1/C17H14N4O6/c22-17(23)15(7-10-9-18-13-4-2-1-3-12(10)13)19-14-6-5-11(20(24)25)8-16(14)21(26)27/h1-6,8-9,15,18-19H,7H2,(H,22,23)


name: N-(2,4-dinitrophenyl)-DL-methionine
cas: 1655-53-4
formula: C11H15N3O6S
inchikey: DOHZIJDJOSBJFP-VIFPVBQESA-N
norman_susdat_id: NS00046807
pubchem_cid: 15593843
smiles: O=C(O)C(NC1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CCSC
inchi:
InChI=1/C11H13N3O6S/c1-21-5-4-9(11(15)16)12-8-3-2-7(13(17)18)6-10(8)14(19)20/h2-3,6,9,12H,4-5H2,1H3,(H,15,16)


name: N-(2,4-dinitrophenyl)-3-phenyl-L-alanine
cas: 1655-54-5
formula: C15H15N3O6
inchikey: HJQHTLAEPSKXQJ-ZDUSSCGKSA-N
norman_susdat_id: NS00046808
pubchem_cid: 7266694
smiles: O=C(O)C(NC1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CC=2C=CC=CC2
inchi:
InChI=1/C15H13N3O6/c19-15(20)13(8-10-4-2-1-3-5-10)16-12-7-6-11(17(21)22)9-14(12)18(23)24/h1-7,9,13,16H,8H2,(H,19,20)


name: 1-(2,4-dinitrophenyl)-L-proline
cas: 1655-55-6
chebiid: CHEBI:53086
formula: C11H13N3O6
inchikey: MVZXUWLTGGBNHL-VIFPVBQESA-N
norman_susdat_id: NS00046809
pubchem_cid: 96807
smiles: O=C(O)C1N(C2=CC=C(C=C2[N+](=O)[O-])[N+](=O)[O-])CCC1
inchi:
InChI=1/C11H11N3O6/c15-11(16)9-2-1-5-12(9)8-4-3-7(13(17)18)6-10(8)14(19)20/h3-4,6,9H,1-2,5H2,(H,15,16)


name: N-(2,4-dinitrophenyl)-L-isoleucine
cas: 1655-56-7
dtxsid: DTXSID50937094
formula: C12H17N3O6
inchikey: PCZSORDQCDENOD-QRIDDKLISA-N
norman_susdat_id: NS00047534
pubchem_cid: 96813
smiles: O=C(O)C(NC1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(C)CC
inchi:
InChI=1/C12H15N3O6/c1-3-7(2)11(12(16)17)13-9-5-4-8(14(18)19)6-10(9)15(20)21/h4-7,11,13H,3H2,1-2H3,(H,16,17)


name: N-(2,4-dinitrophenyl)-L-threonine
cas: 1655-65-8
formula: C10H13N3O7
inchikey: PWOCOTZWYFGDMO-YQFNKJDISA-N
norman_susdat_id: NS00046811
pubchem_cid: 96804
smiles: O=C(O)C(NC1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(O)C
inchi:
InChI=1/C10H11N3O7/c1-5(14)9(10(15)16)11-7-3-2-6(12(17)18)4-8(7)13(19)20/h2-5,9,11,14H,1H3,(H,15,16)


name: N,N-Bis(2,4-dinitrophenyl)-L-histidine
cas: 1655-66-9
chemspiderid: 92285
dtxsid: DTXSID30167958
formula: C18H13N7O10
inchikey: DYPVFKXVTXSSTH-KRWDZBQOSA-N
norman_susdat_id: NS00025419
pubchem_cid: 102151
smiles: OC(=O)[C@H](Cc1cnc[nH]1)N(c1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]
inchi:
InChI=1S/C18H13N7O10/c26-18(27)17(5-10-8-19-9-20-10)21(13-3-1-11(22(28)29)6-15(13)24(32)33)14-4-2-12(23(30)31)7-16(14)25(34)35/h1-4,6-9,17H,5H2,(H,19,20)(H,26,27)/t17-/m0/s1


name: ammonium 8-chlorotetradecafluorooctanoate (EINECS)
cas: 16557-94-1
chemspiderid: 2283187
formula: C8H1Cl1F14O2
inchikey: FUSBVOVTUYPKLS-UHFFFAOYSA-N
norman_susdat_id: NS00011410
pubchem_cid: 3014940
smiles: O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(Cl)(F)F.[NH4+]
inchi:
InChI=1S/C8HClF14O2.H3N/c9-8(22,23)7(20,21)6(18,19)5(16,17)4(14,15)3(12,13)2(10,11)1(24)25;/h(H,24,25);1H3


cas: 16558-32-0
chemspiderid: 77102
dtxsid: DTXSID0066080
formula: C19H24Cl2N4O4S1
inchikey: IQJLIBJIBFXYCA-UHFFFAOYSA-N
norman_susdat_id: NS00025421
pubchem_cid: 85492
smiles: Cc1c(ccc(c1)N(CCO)CCO)N=Nc1c(Cl)cc(cc1)S(=O)(=O)NCCCl
name:
Benzenesulfonamide, 4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]azo]-3-chloro-N-(2-chloroethyl)-

inchi:
InChI=1S/C19H24Cl2N4O4S/c1-14-12-15(25(8-10-26)9-11-27)2-4-18(14)23-24-19-5-3-16(13-17(19)21)30(28,29)22-7-6-20/h2-5,12-13,22,26-27H,6-11H2,1H3/b24-23+


name: Phosphorotrithious acid, tridodecyl ester
cas: 1656-63-9
chemspiderid: 66862
dtxsid: DTXSID7061855
formula: C36H75P1S3
inchikey: JZNDMMGBXUYFNQ-UHFFFAOYSA-N
norman_susdat_id: NS00020592
pubchem_cid: 74256
smiles: CCCCCCCCCCCCSP(SCCCCCCCCCCCC)SCCCCCCCCCCCC
inchi:
InChI=1S/C36H75PS3/c1-4-7-10-13-16-19-22-25-28-31-34-38-37(39-35-32-29-26-23-20-17-14-11-8-5-2)40-36-33-30-27-24-21-18-15-12-9-6-3/h4-36H2,1-3H3


name: 12-O-Tetradecanoylphorbol-13-acetate
cas: 16561-29-8
chebiid: CHEBI:37537
chemspiderid: 25977
dtxsid: DTXSID5023798
formula: C36H56O8
inchikey: PHEDXBVPIONUQT-RGYGYFBISA-N
norman_susdat_id: NS00025422
pubchem_cid: 27924
inchi:
InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1

smiles:
CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(C)=O


name: N-{2-[2-(2-aminoethoxy)ethoxy]ethyl}-4-sulfamoylbenzamide
cas: 165618-72-4
dtxsid: DTXSID10274356
formula: C13H21N3O5S
inchikey: QGGYVKRXFQLYQD-UHFFFAOYSA-N
norman_susdat_id: NS00068891
pubchem_cid: 2144
smiles: NCCOCCOCCNC(=O)c1ccc(S(N)(=O)=O)cc1
inchi:
InChI=1S/C13H21N3O5S/c14-5-7-20-9-10-21-8-6-16-13(17)11-1-3-12(4-2-11)22(15,18)19/h1-4H,5-10,14H2,(H,16,17)(H2,15,18,19)


name: 2,2,3,3,4,4,4-Heptafluoro-N-[(4-sulfamoylphenyl)methyl]butanamide
cas: 165618-97-3
dtxsid: DTXSID20896200
formula: C11H9F7N2O3S
inchikey: VABWMMCIAMBZFP-UHFFFAOYSA-N
norman_susdat_id: NS00109742
smiles: NS(=O)(=O)c1ccc(CNC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1
inchi:
InChI=1S/C11H9F7N2O3S/c12-9(13,10(14,15)11(16,17)18)8(21)20-5-6-1-3-7(4-2-6)24(19,22)23/h1-4H,5H2,(H,20,21)(H2,19,22,23)


name: 2,2,3,3,4,4,5,5,5-Nonafluoro-N-[(4-sulfamoylphenyl)methyl]pentanamide
cas: 165618-98-4
dtxsid: DTXSID70896230
formula: C12H9F9N2O3S
inchikey: GAVHLPDPYHDYNF-UHFFFAOYSA-N
norman_susdat_id: NS00111467
smiles: NS(=O)(=O)c1ccc(CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
inchi:
InChI=1S/C12H9F9N2O3S/c13-9(14,10(15,16)11(17,18)12(19,20)21)8(24)23-5-6-1-3-7(4-2-6)27(22,25)26/h1-4H,5H2,(H,23,24)(H2,22,25,26)


name: 2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-N-[(4-sulfamoylphenyl)methyl]heptanamide
cas: 165618-99-5
dtxsid: DTXSID80896246
formula: C14H9F13N2O3S
inchikey: CWSCAZHIVRUESE-UHFFFAOYSA-N
norman_susdat_id: NS00111802
smiles: NS(=O)(=O)c1ccc(CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
inchi:
InChI=1S/C14H9F13N2O3S/c15-9(16,8(30)29-5-6-1-3-7(4-2-6)33(28,31)32)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h1-4H,5H2,(H,29,30)(H2,28,31,32)


name: Methyl
cas: 165659-77-8
formula: C46H56ClN5O7
inchikey: NUXKIZBEPYVRKP-RWBWKAGLSA-N
norman_susdat_id: NS00073158
pubchem_cid: 157684
inchi:
InChI=1S/C46H56ClN5O7/c1-6-42-14-10-17-51-19-15-44(37(42)51)31-21-32(35(57-4)22-34(31)49(3)38(44)46(26-42)39(53)52(20-16-47)41(55)59-46)45(40(54)58-5)24-28-23-43(56,7-2)27-50(25-28)18-13-30-29-11-8-9-12-33(29)48-36(30)45/h8-12,14,21-22,28,37-38,48,56H,6-7,13,15-20,23-27H2,1-5H3/t28-,37-,38+,42-,43-,44+,45-,46+/m0/s1

smiles:
CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@]5(C[C@]6(CC)C=CCN7CC[C@]43[C@@H]76)OC(=O)N(CCCl)C5=O)C2)C1


name: Indisulam
cas: 165668-41-7
chebiid: CHEBI:145431
dtxsid: DTXSID50168008
formula: C14H12ClN3O4S2
inchikey: SETFNECMODOHTO-UHFFFAOYSA-N
norman_susdat_id: NS00068354
pubchem_cid: 216468
smiles: NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23)cc1
inchi:
InChI=1S/C14H12ClN3O4S2/c15-12-8-17-14-11(12)2-1-3-13(14)18-24(21,22)10-6-4-9(5-7-10)23(16,19)20/h1-8,17-18H,(H2,16,19,20)


name: 4-[4-[(2-chlorophenyl)azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonic acid
cas: 16568-46-0
formula: C16H13ClN4O4S
inchikey: UYWILNNNPUQBFM-UHFFFAOYSA-N
norman_susdat_id: NS00085573
smiles: OS(=O)(=O)c1ccc(cc1)N3/N=C(/C)C(N=Nc2ccccc2Cl)C3=O
inchi:
InChI=1/C16H13ClN4O4S/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)


name: 2-[(p-nitrophenyl)azo]acetoacetanilide
cas: 1657-16-5
dtxsid: DTXSID40862725
formula: C16H15N4O4
inchikey: WTRHKEHRZMLLDH-UHFFFAOYSA-N
norman_susdat_id: NS00048193
pubchem_cid: 74258
smiles: O=C(NC=1C=CC=CC1)C(N=NC2=CC=C(C=C2)[N+](=O)[O-])C(=O)C
inchi:
InChI=1/C16H14N4O4/c1-11(21)15(16(22)17-12-5-3-2-4-6-12)19-18-13-7-9-14(10-8-13)20(23)24/h2-10,15H,1H3,(H,17,22)


name: 2-[(p-methoxyphenyl)azo]acetoacetanilide
cas: 1657-18-7
dtxsid: DTXSID30883707
formula: C17H17N3O3
inchikey: LFOLAJSVQDPEFG-UHFFFAOYSA-N
norman_susdat_id: NS00046813
pubchem_cid: 74259
smiles: O=C(NC=1C=CC=CC1)C(N=NC2=CC=C(OC)C=C2)C(=O)C
inchi:
InChI=1/C17H17N3O3/c1-12(21)16(17(22)18-13-6-4-3-5-7-13)20-19-14-8-10-15(23-2)11-9-14/h3-11,16H,1-2H3,(H,18,22)


name: (E)-4,4'-ethylenebis(1,1'-biphenyl)
cas: 1657-71-2
formula: C26H20
inchikey: HXWQJYVUJPBQEW-UHFFFAOYSA-N
norman_susdat_id: NS00082718
smiles: C(=Cc1ccc(cc1)c2ccccc2)c3ccc(cc3)c4ccccc4
inchi:
InChI=1/C26H20/c1-3-7-23(8-4-1)25-17-13-21(14-18-25)11-12-22-15-19-26(20-16-22)24-9-5-2-6-10-24/h1-20H


name: N-[1-methyl-2-(1-piperidyl)ethyl]pyridin-2-amine
cas: 16571-91-8
dtxsid: DTXSID60937121
formula: C13H21N3
inchikey: BWCQXHWVBUZKSP-UHFFFAOYSA-N
norman_susdat_id: NS00053609
pubchem_cid: 86033
smiles: N=1C=CC=CC1NC(C)CN2CCCCC2
inchi:
InChI=1/C13H21N3/c1-12(11-16-9-5-2-6-10-16)15-13-7-3-4-8-14-13/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,14,15)


name: Spiro[3H-2,1-benzoxathiole-3,9'-[9H]xanthene]-3',4',5',6'-tetrol, 2',7'-dibromo-, 1,1-dioxide
cas: 16574-43-9
chemspiderid: 77105
dtxsid: DTXSID0066082
formula: C19H10Br2O8S1
inchikey: QFXYYBXMARTXHI-UHFFFAOYSA-N
norman_susdat_id: NS00025426
pubchem_cid: 85495
smiles: Oc1c(O)c2c(cc1Br)C1(OS(=O)(=O)c3c1cccc3)c1c(O2)c(O)c(O)c(Br)c1
inchi:
InChI=1S/C19H10Br2O8S/c20-10-5-8-17(15(24)13(10)22)28-18-9(6-11(21)14(23)16(18)25)19(8)7-3-1-2-4-12(7)30(26,27)29-19/h1-6,22-25H


name: Benzyldimethylundecylammonium chloride
cas: 16576-95-7
dtxsid: DTXSID00937125
formula: C20H36N
inchikey: KDVOJISTAOBJDJ-UHFFFAOYSA-M
norman_susdat_id: NS00053625
pubchem_cid: 14029537
smiles: [Cl-].C=1C=CC(=CC1)C[N+](C)(C)CCCCCCCCCCC
inchi:
InChI=1/C20H36N.ClH/c1-4-5-6-7-8-9-10-11-15-18-21(2,3)19-20-16-13-12-14-17-20;/h12-14,16-17H,4-11,15,18-19H2,1-3H3;1H/q+1;/p-1


name: Benzyldimethyl(pentadecyl)ammonium chloride
cas: 16576-96-8
dtxsid: DTXSID60937126
formula: C24H44N
inchikey: XRHGZAYWUIJBOD-UHFFFAOYSA-M
norman_susdat_id: NS00052318
pubchem_cid: 3014945
smiles: [Cl-].C=1C=CC(=CC1)C[N+](C)(C)CCCCCCCCCCCCCCC
inchi:
InChI=1/C24H44N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(2,3)23-24-20-17-16-18-21-24;/h16-18,20-21H,4-15,19,22-23H2,1-3H3;1H/q+1;/p-1


name: Benzyl(heptadecyl)dimethylammonium chloride
cas: 16576-98-0
dtxsid: DTXSID20937127
formula: C26H48N
inchikey: GYHYHYDLSZKPAC-UHFFFAOYSA-M
norman_susdat_id: NS00052554
pubchem_cid: 3014947
smiles: [Cl-].C=1C=CC(=CC1)C[N+](C)(C)CCCCCCCCCCCCCCCCC
inchi:
InChI=1/C26H48N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27(2,3)25-26-22-19-18-20-23-26;/h18-20,22-23H,4-17,21,24-25H2,1-3H3;1H/q+1;/p-1


name: 3-Dodecylbenzene-1-sulfonic acid
cas: 16577-13-2
chebiid: CHEBI:149775
dtxsid: DTXSID40860241
inchikey: HRPQWSOMACYCRG-UHFFFAOYSA-N
norman_susdat_id: NS00073853
smiles: CCCCCCCCCCCCC1=CC(=CC=C1)S(O)(=O)=O
inchi:
InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-15-18(16-17)22(19,20)21/h12,14-16H,2-11,13H2,1H3,(H,19,20,21)


name: C.I. Acid Red 88, monosodium salt
cas: 1658-56-6
chemspiderid: 4645015
dtxsid: DTXSID1041714
formula: C20H14N2O4S1
inchikey: NNIJKFZOLFPOEI-LSDHQDQOSA-N
norman_susdat_id: NS00013477
pubchem_cid: 5483934
smiles: [Na+].[O-][S](=O)(=O)c1ccc(NN=C2C(=O)C=Cc3ccccc23)c4ccccc14
inchi:
InChI=1S/C20H14N2O4S.Na/c23-18-11-9-13-5-1-2-6-14(13)20(18)22-21-17-10-12-19(27(24,25)26)16-8-4-3-7-15(16)17;/h1-12,21H,(H,24,25,26);/q;+1/p-1/b22-20+;


name: Linezolid
cas: 165800-03-3
chebiid: CHEBI:63607
chemspiderid: 390139
dtxsid: DTXSID5046489
formula: C16H20F1N3O4
inchikey: TYZROVQLWOKYKF-ZDUSSCGKSA-N
norman_susdat_id: NS00008464
pubchem_cid: 441401
smiles: CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(N2CCOCC2)c(F)c1
inchi:
InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1


name: 4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)-1h-imidazol-5-yl]pyrimidin-2-amine
cas: 165806-51-9
dtxsid: DTXSID50274456
formula: C17H16FN5
inchikey: DFEYXQGDDCDXJK-UHFFFAOYSA-N
norman_susdat_id: NS00068983
pubchem_cid: 5172
smiles: Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2CC2CC2)n1
inchi:
InChI=1S/C17H16FN5/c18-13-5-3-12(4-6-13)15-16(14-7-8-20-17(19)22-14)23(10-21-15)9-11-1-2-11/h3-8,10-11H,1-2,9H2,(H2,19,20,22)


name: Sb220024
cas: 165806-53-1
chebiid: CHEBI:82713
formula: C18H19FN6
inchikey: VSPFURGQAYMVAN-UHFFFAOYSA-N
norman_susdat_id: NS00068128
pubchem_cid: 5164
smiles: Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
inchi:
InChI=1S/C18H19FN6/c19-13-3-1-12(2-4-13)16-17(15-7-10-22-18(20)24-15)25(11-23-16)14-5-8-21-9-6-14/h1-4,7,10-11,14,21H,5-6,8-9H2,(H2,20,22,24)


name: Propanenitrile, 3-[ethyl[3-methyl-4-[(6-nitro-2-benzothiazolyl)azo]phenyl]amino]-
cas: 16586-42-8
chemspiderid: 77109
dtxsid: DTXSID0066084
formula: C19H18N6O2S1
inchikey: WYHKEXCMJQVTSP-UHFFFAOYSA-N
norman_susdat_id: NS00021029
pubchem_cid: 85499
smiles: CCN(CCC#N)c1cc(C)c(cc1)N=Nc1nc2c(s1)cc(cc2)[N+](=O)[O-]
inchi:
InChI=1S/C19H18N6O2S/c1-3-24(10-4-9-20)14-5-7-16(13(2)11-14)22-23-19-21-17-8-6-15(25(26)27)12-18(17)28-19/h5-8,11-12H,3-4,10H2,1-2H3/b23-22+


name: 3-[[4-[(2-chloro-4-nitrophenyl)azo]-3-methylphenyl]ethylamino]propiononitrile
cas: 16586-43-9
dtxsid: DTXSID30864692
formula: C18H19ClN5O2
inchikey: BHOOSPBGGKYHCM-UHFFFAOYSA-N
norman_susdat_id: NS00053626
pubchem_cid: 85500
smiles: N#CCCN(C1=CC=C(N=NC2=CC=C(C=C2Cl)[N+](=O)[O-])C(=C1)C)CC
inchi:
InChI=1/C18H18ClN5O2/c1-3-23(10-4-9-20)14-5-7-17(13(2)11-14)21-22-18-8-6-15(24(25)26)12-16(18)19/h5-8,11-12H,3-4,10H2,1-2H3


name: Disperse Red 88
cas: 16588-67-3
chemspiderid: 77116
dtxsid: DTXSID1051775
formula: C20H21N5O2S2
inchikey: IMWICXCTLULCFP-UHFFFAOYSA-N
norman_susdat_id: NS00021030
pubchem_cid: 85506
smiles: CCN(CCC#N)c1cc(C)c(cc1)N=Nc1nc2ccc(cc2s1)S(=O)(=O)C
inchi:
InChI=1S/C20H21N5O2S2/c1-4-25(11-5-10-21)15-6-8-17(14(2)12-15)23-24-20-22-18-9-7-16(29(3,26)27)13-19(18)28-20/h6-9,12-13H,4-5,11H2,1-3H3/b24-23+


name: Naltrexone
cas: 16590-41-3
chebiid: CHEBI:7465
chemspiderid: 4514524
dtxsid: DTXSID4046313
formula: C20H23N1O4
inchikey: DQCKKXVULJGBQN-XFWGSAIBSA-N
norman_susdat_id: NS00009185
pubchem_cid: 5360515
smiles: Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
inchi:
InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1


name: 2'-Deoxyinosine triphosphate
cas: 16595-02-1
chebiid: CHEBI:28807
chemspiderid: 129052
dtxsid: DTXSID10168049
formula: C10H15N4O13P3
inchikey: UFJPAQSLHAGEBL-RRKCRQDMSA-N
norman_susdat_id: NS00015103
pubchem_cid: 146302
smiles: C1C(C(OC1N2C=NC3=C2NC=NC3=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
inchi:
InChI=1S/C10H15N4O13P3/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1


cas: 16595-48-5
formula: C29H33N2.ClO4
inchikey: NHQOULZCPKJYMM-UHFFFAOYSA-M
norman_susdat_id: NS00086001
smiles: [O-]Cl(=O)(=O)=O.C[N+]=4c1ccccc1C(C)(C)C=4C=CC=CC=CC=C3N(C)c2ccccc2C3(C)C
name:
2-[7-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)hepta-1,3,5-trienyl]-1,3,3-trimethyl-3H-indolium perchlorate

inchi:
InChI=1/C29H33N2.ClHO4/c1-28(2)22-16-12-14-18-24(22)30(5)26(28)20-10-8-7-9-11-21-27-29(3,4)23-17-13-15-19-25(23)31(27)6;2-1(3,4)5/h7-21H,1-6H3;(H,2,3,4,5)/q+1;/p-1


name: 2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propanoic acid--N-propylpropan-1-amine (1/1)
cas: 165951-17-7
dtxsid: DTXSID30896498
formula: C12H16F11NO3
inchikey: NHTZYELPIQUESH-UHFFFAOYSA-N
norman_susdat_id: NS00110117
smiles: CCCNCCC.OC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
inchi:
InChI=1/C6HF11O3.C6H15N/c7-2(1(18)19,4(10,11)12)20-6(16,17)3(8,9)5(13,14)15;1-3-5-7-6-4-2/h(H,18,19);7H,3-6H2,1-2H3


name: Triethylaminium perfluoro-2-propoxypropanoate
cas: 165951-18-8
dtxsid: DTXSID30897521
formula: C12H16F11NO3
inchikey: ZFLBPRIWFOOYAT-UHFFFAOYSA-N
norman_susdat_id: NS00110156
smiles: CC[NH+](CC)CC.[O-]C(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
inchi:
InChI=1/C6HF11O3.C6H15N/c7-2(1(18)19,4(10,11)12)20-6(16,17)3(8,9)5(13,14)15;1-4-7(5-2)6-3/h(H,18,19);4-6H2,1-3H3


name: Triethylaminium perfluoro-2-(2-propoxypropoxy)propanoate
cas: 165951-19-9
dtxsid: DTXSID90897522
formula: C15H16F17NO4
inchikey: LGKGYIWMBYIDRT-UHFFFAOYSA-N
norman_susdat_id: NS00112219
smiles: CC[NH+](CC)CC.[O-]C(=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
inchi:
InChI=1/C9HF17O4.C6H15N/c10-2(1(27)28,5(14,15)16)29-9(25,26)4(13,7(20,21)22)30-8(23,24)3(11,12)6(17,18)19;1-4-7(5-2)6-3/h(H,27,28);4-6H2,1-3H3


cas: 16596-97-7
dtxsid: DTXSID60889656
formula: C41H28N8O12S4
inchikey: VJLOCFYWROIYIL-FRKVPWKGSA-J
norman_susdat_id: NS00052319
pubchem_cid: 6440954
name:
Tetrasodium 2-[4-[2-[4-[[2-methyl-4-(7-sulphonato-2H-naphtho[1,2-d]triazol-2-yl)phenyl]azo]-2-sulphonatophenyl]vinyl]-3-sulphonatophenyl]-2H-naphtho[1,2-d]triazole-5-sulphonate

inchi:
InChI=1/C41H28N8O12S4.4Na/c1-23-18-28(48-44-35-16-10-26-19-30(62(50,51)52)14-15-31(26)40(35)46-48)13-17-34(23)43-42-27-11-8-24(37(20-27)63(53,54)55)6-7-25-9-12-29(21-38(25)64(56,57)58)49-45-36-22-39(65(59,60)61)32-4-2-3-5-33(32)41(36)47-49;;;;/h2-22H,1H3,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61);;;;/q;4*+1/p-4

smiles:
[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C2C(C=CC3=NN(N=C32)C4=CC=C(N=NC5=CC=C(C=CC6=CC=C(C=C6S(=O)(=O)[O-])N7N=C8C=C(C=9C=CC=CC9C8=N7)S(=O)(=O)[O-])C(=C5)S(=O)(=O)[O-])C(=C4)C)=C1


cas: 165967-96-4
dtxsid: DTXSID70897641
norman_susdat_id: NS00111540
name:
Poly(oxy-1,2-ethanediyl), α,α',α''-[[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)silylidyne]tris[oxy(dimethylsilylene)-3,1-propanediyl]]tris[ω-methoxy-


name: Didesmethylescitalopram
cas: 166037-78-1
chemspiderid: 23935928
dtxsid: DTXSID30168066
formula: C18H17F1N2O1
inchikey: RKUKMUWCRLRPEJ-SFHVURJKSA-N
norman_susdat_id: NS00007414
pubchem_cid: 40582667
smiles: NCCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
inchi:
InChI=1S/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2/t18-/m0/s1


name: 2,2-diphenoxyethyl(dimethyl)ammonium fumarate (1:1)
cas: 16604-45-8
formula: C16H19NO2.C4H4O4
inchikey: CSQUJXBMSDQIKM-WLHGVMLRSA-M
norman_susdat_id: NS00085596
smiles: C[NH+](C)CC(Oc1ccccc1)Oc2ccccc2.[O-]C(=O)\C=C\C(=O)[O-]
inchi:
InChI=1/C16H19NO2.C4H4O4/c1-17(2)13-16(18-14-9-5-3-6-10-14)19-15-11-7-4-8-12-15;5-3(6)1-2-4(7)8/h3-12,16H,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/p-1


name: (1-hydroxydodecylidene)diphosphonic acid
cas: 16610-63-2
chemspiderid: 3597115
formula: C12H28O7P2
inchikey: KKVZONPEMODBBG-UHFFFAOYSA-N
norman_susdat_id: NS00002393
pubchem_cid: 4395717
smiles: CCCCCCCCCCCC(O)(P(O)(O)=O)P(O)(O)=O
inchi:
InChI=1S/C12H28O7P2/c1-2-3-4-5-6-7-8-9-10-11-12(13,20(14,15)16)21(17,18)19/h13H,2-11H2,1H3,(H2,14,15,16)(H2,17,18,19)


name: 6-Pentadecylsalicylic acid
cas: 16611-84-0
chebiid: CHEBI:2696
chemspiderid: 146579
dtxsid: DTXSID00168078
formula: C22H36O3
inchikey: ADFWQBGTDJIESE-UHFFFAOYSA-N
norman_susdat_id: NS00094589
pubchem_cid: 167551
smiles: CCCCCCCCCCCCCCCC1=C(C(O)=O)C(O)=CC=C1
inchi:
InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h15,17-18,23H,2-14,16H2,1H3,(H,24,25)


name: [(m-pentadecylphenoxy)methyl]oxirane
cas: 16611-96-4
dtxsid: DTXSID50937170
formula: C24H40O2
inchikey: FLMRHAZRTLGUHB-UHFFFAOYSA-N
norman_susdat_id: NS00053627
pubchem_cid: 86039
smiles: O(C1=CC=CC(=C1)CCCCCCCCCCCCCCC)CC2OC2
inchi:
InChI=1/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-22-17-15-18-23(19-22)25-20-24-21-26-24/h15,17-19,24H,2-14,16,20-21H2,1H3


name: 2-(4-Benzoyl-3-hydroxyphenoxy)ethyl 2-methylprop-2-enoate
cas: 16613-04-0
chemspiderid: 11613046
dtxsid: DTXSID10576665
formula: C19H18O5
inchikey: DOZGRCMRCPSZHG-UHFFFAOYSA-N
norman_susdat_id: NS00007766
pubchem_cid: 15672465
smiles: CC(=C)C(=O)OCCOc1ccc(C(=O)c2ccccc2)c(O)c1
inchi:
InChI=1S/C19H18O5/c1-13(2)19(22)24-11-10-23-15-8-9-16(17(20)12-15)18(21)14-6-4-3-5-7-14/h3-9,12,20H,1,10-11H2,2H3


name: 9,10-dihydro-1,5-dihydroxy-4,8-dinitro-9,10-dioxoanthracene-2,6-disulphonic acid
cas: 1661-74-1
formula: C14H6N2O14S2
inchikey: OPZUWDAYFQMSMY-UHFFFAOYSA-N
norman_susdat_id: NS00082162
smiles: Oc1c2C(=O)c3c(C(=O)c2c(cc1S(=O)(=O)O)[N+](=O)[O-])c(O)c(cc3[N+](=O)[O-])S(=O)(=O)O
inchi:
InChI=1/C14H6N2O14S2/c17-11-5(31(25,26)27)1-3(15(21)22)7-9(11)14(20)8-4(16(23)24)2-6(32(28,29)30)12(18)10(8)13(7)19/h1-2,17-18H,(H,25,26,27)(H,28,29,30)


name: 4-(4,8-Diamino-9,10-dihydro-1,5-dihydroxy-9,10-dioxo-2-anthryl)phenyl ethyl carbonate
cas: 16618-09-0
chemspiderid: 77126
dtxsid: DTXSID60168079
formula: C23H18N2O7
inchikey: YVTLJQCBKZMKOJ-UHFFFAOYSA-N
norman_susdat_id: NS00025437
pubchem_cid: 85516
smiles: CCOC(=O)Oc1ccc(cc1)c1cc(N)c2C(=O)c3c(c(N)ccc3O)C(=O)c2c1O
inchi:
InChI=1S/C23H18N2O7/c1-2-31-23(30)32-11-5-3-10(4-6-11)12-9-14(25)17-19(20(12)27)22(29)16-13(24)7-8-15(26)18(16)21(17)28/h3-9,26-27H,2,24-25H2,1H3


name: 1,10-Phenanthroline, 4,7-diphenyl-
cas: 1662-01-7
chebiid: CHEBI:77995
chemspiderid: 65648
dtxsid: DTXSID7061857
formula: C24H16N2
inchikey: DHDHJYNTEFLIHY-UHFFFAOYSA-N
norman_susdat_id: NS00025438
pubchem_cid: 72812
smiles: c1ccc(cc1)c1ccnc2c1ccc1c(ccnc21)c1ccccc1
inchi:
InChI=1S/C24H16N2/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18/h1-16H


name: 1-Naphthalenesulfonic acid, 4-[(2,4-dihydroxyphenyl)azo]-3-hydroxy-
cas: 16623-47-5
chemspiderid: 4513052
dtxsid: DTXSID4066092
formula: C16H12N2O6S1
inchikey: JQBUVPRAKRZKRZ-UHFFFAOYSA-N
norman_susdat_id: NS00025440
pubchem_cid: NA
smiles: Oc1cc(O)c(N/N=C/2C(=O)C=C(c3ccccc23)S(=O)(=O)O)cc1
inchi:
InChI=1S/C16H12N2O6S/c19-9-5-6-12(13(20)7-9)17-18-16-11-4-2-1-3-10(11)15(8-14(16)21)25(22,23)24/h1-8,17,19-20H,(H,22,23,24)/b18-16-


name: 4-nitrophenyl N-(benzyloxycarbonyl)-L-tryptophanate
cas: 16624-64-9
dtxsid: DTXSID70937177
formula: C25H22N3O6
inchikey: MGXAOGDOJXOYRA-QHCPKHFHSA-N
norman_susdat_id: NS00052733
pubchem_cid: 12007812
smiles: O=C(OCC=1C=CC=CC1)NC(C(=O)OC2=CC=C(C=C2)[N+](=O)[O-])CC3=CNC=4C=CC=CC43
inchi:
InChI=1/C25H21N3O6/c29-24(34-20-12-10-19(11-13-20)28(31)32)23(14-18-15-26-22-9-5-4-8-21(18)22)27-25(30)33-16-17-6-2-1-3-7-17/h1-13,15,23,26H,14,16H2,(H,27,30)


name: 5,6,6a,7-tetrahydro-2,9-dihydroxy-1,10-dimethoxy-6-methyl-4H-dibenzo[de,g]quinolinium chloride
cas: 16625-69-7
formula: C19H21NO4.ClH
inchikey: MUGNKMCHLPQCMV-UHFFFAOYSA-N
norman_susdat_id: NS00085931
smiles: [Cl-].COc1cc2c(CC3[NH+](C)CCc4cc(O)c(OC)c2c34)cc1O
inchi:
InChI=1/C19H21NO4.ClH/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18;/h7-9,13,21-22H,4-6H2,1-3H3;1H


name: 5,6,6a,7-tetrahydro-6-methyl-4H-dibenzo[de,g]quinoline-1,2,9,10-tetrol hydrochloride
cas: 16625-72-2
dtxsid: DTXSID60937181
formula: C17H17NO4
inchikey: NPTDTRLQCQWREE-UHFFFAOYSA-N
norman_susdat_id: NS00053648
pubchem_cid: 44153348
smiles: Cl.OC=1C=C2C=3C(O)=C(O)C=C4C3C(N(C)CC4)CC2=CC1O
inchi:
InChI=1/C17H17NO4.ClH/c1-18-3-2-8-5-14(21)17(22)16-10-7-13(20)12(19)6-9(10)4-11(18)15(8)16;/h5-7,11,19-22H,2-4H2,1H3;1H


name: Pentanoic acid, 5-hydroxy-, 2,4-di-t-butylphenyl esters
cas: 166273-38-7
chemspiderid: 526575
formula: C19H30O3
inchikey: ZUILXYOZKNAZSJ-UHFFFAOYSA-N
norman_susdat_id: NS00010723
pubchem_cid: 605777
smiles: O=C(Oc1ccc(cc1C(C)(C)C)C(C)(C)C)CCCCO
inchi:
InChI=1S/C19H30O3/c1-18(2,3)14-10-11-16(15(13-14)19(4,5)6)22-17(21)9-7-8-12-20/h10-11,13,20H,7-9,12H2,1-6H3


name: Phosphine, 1,2-ethanediylbis[diphenyl-
cas: 1663-45-2
chebiid: CHEBI:30669
chemspiderid: 66873
dtxsid: DTXSID2061858
formula: C26H24P2
inchikey: QFMZQPDHXULLKC-UHFFFAOYSA-N
norman_susdat_id: NS00025442
pubchem_cid: 74267
smiles: C(CP(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
inchi:
InChI=1S/C26H24P2/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H,21-22H2


name: Epibatidine
cas: 166374-43-2
dtxsid: DTXSID00894067
formula: C11H13ClN2
inchikey: NLPRAJRHRHZCQQ-IVZWLZJFSA-N
norman_susdat_id: NS00068280
pubchem_cid: 854023
smiles: Clc1ccc([C@H]2C[C@@H]3CC[C@H]2N3)cn1
inchi:
InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8-,9+,10+/m0/s1


name: di-tert-butyl (2S,3E)-3-[(dimethylamino)methylene]-4-oxopyrrolidine-1,2-dicarboxylate
cas: 166410-06-6
chemspiderid: 9602665
formula: C17H28N2O5
inchikey: PPZKPPCVXOWYLX-UHFFFAOYSA-N
norman_susdat_id: NS00009966
pubchem_cid: NA
smiles: CN(C)C=C1C(N(CC1=O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
inchi:
InChI=1S/C17H28N2O5/c1-16(2,3)23-14(21)13-11(9-18(7)8)12(20)10-19(13)15(22)24-17(4,5)6/h9,13H,10H2,1-8H3


name: Diisononyl cyclohexane-1,2-dicarboxylate
cas: 166412-78-8
chemspiderid: 9699466
dtxsid: DTXSID8047395
formula: C26H48O4
inchikey: HORIEOQXBKUKGQ-UHFFFAOYSA-N
norman_susdat_id: NS00002037
pubchem_cid: 11524680
smiles: CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C
inchi:
InChI=1S/C26H48O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h21-24H,5-20H2,1-4H3


name: Magnesium 4-methoxy-<U+03B3>-oxonaphthalene-1-butyrate (1:2)
cas: 16643-66-6
formula: C15H14O4.1/2Mg
inchikey: VQPVFGZPEJECDW-UHFFFAOYSA-L
norman_susdat_id: NS00086035
smiles: [MgH2].COc1ccc(C(=O)CCC(=O)[O-])c2ccccc12.COc3ccc(C(=O)CCC(=O)[O-])c4ccccc34
inchi:
InChI=1/2C15H14O4.Mg.2H/c2*1-19-14-8-6-11(13(16)7-9-15(17)18)10-4-2-3-5-12(10)14;;;/h2*2-6,8H,7,9H2,1H3,(H,17,18);;;/q;;+2;;/p-2/r2C15H14O4.H2Mg/c2*1-19-14-8-6-11(13(16)7-9-15(17)18)10-4-2-3-5-12(10)14;/h2*2-6,8H,7,9H2,1H3,(H,17,18);1H2/q;;+2/p-2


name: Benzyl diphenylglycolate
cas: 16648-50-3
chemspiderid: 77137
dtxsid: DTXSID60168110
formula: C21H18O3
inchikey: LSDNYZKLTSRRSE-UHFFFAOYSA-N
norman_susdat_id: NS00025446
pubchem_cid: 85529
smiles: OC(C(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1
inchi:
InChI=1S/C21H18O3/c22-20(24-16-17-10-4-1-5-11-17)21(23,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,23H,16H2


name: 3-[(2-hydroxy-1-methyl-2-phenylethyl)amino]-3'-methoxypropiophenone hydrochloride
cas: 16648-69-4
formula: C19H23NO3.ClH
inchikey: JMUPNNYLJGSMPK-UHFFFAOYSA-N
norman_susdat_id: NS00085632
smiles: Cl.COc1cccc(c1)C(=O)CCNC(C)C(O)c2ccccc2
inchi:
InChI=1/C19H23NO3.ClH/c1-14(19(22)15-7-4-3-5-8-15)20-12-11-18(21)16-9-6-10-17(13-16)23-2;/h3-10,13-14,19-20,22H,11-12H2,1-2H3;1H


name: Avasimibe
cas: 166518-60-1
dtxsid: DTXSID80168117
formula: C29H43NO4S
inchikey: PTQXTEKSNBVPQJ-UHFFFAOYSA-N
norman_susdat_id: NS00068604
pubchem_cid: 166558
smiles: CC(C)c1cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1
inchi:
InChI=1S/C29H43NO4S/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-28(31)30-35(32,33)34-29-23(18(3)4)12-11-13-24(29)19(5)6/h11-15,17-21H,16H2,1-10H3,(H,30,31)


name: O-benzyl-L-tyrosine
cas: 16652-64-5
formula: C16H17NO3
inchikey: KAFHLONDOVSENM-HNNXBMFYSA-N
norman_susdat_id: NS00052611
pubchem_cid: NA
smiles: O=C(O)C(N)CC1=CC=C(OCC=2C=CC=CC2)C=C1
inchi:
InChI=1/C16H17NO3/c17-15(16(18)19)10-12-6-8-14(9-7-12)20-11-13-4-2-1-3-5-13/h1-9,15H,10-11,17H2,(H,18,19)


name: O-benzyl-L-isoleucine toluene-p-sulphonate
cas: 16652-75-8
dtxsid: DTXSID50937211
formula: C13H19NO2
inchikey: XAWVXTVKSVYPNE-RLVDVTLISA-N
norman_susdat_id: NS00052613
pubchem_cid: 87223154
smiles: O=C(OCC=1C=CC=CC1)C(N)C(C)CC.O=S(=O)(O)C1=CC=C(C=C1)C
inchi:
InChI=1/C13H19NO2.C7H8O3S/c1-3-10(2)12(14)13(15)16-9-11-7-5-4-6-8-11;1-6-2-4-7(5-3-6)11(8,9)10/h4-8,10,12H,3,9,14H2,1-2H3;2-5H,1H3,(H,8,9,10)


name: O-benzyl-L-valine toluene-p-sulphonate
cas: 16652-76-9
dtxsid: DTXSID10937212
formula: C12H17NO2
inchikey: QWUQVUDPBXFOKF-MERQFXBCSA-N
norman_susdat_id: NS00052614
pubchem_cid: 4640555
smiles: O=C(OCC=1C=CC=CC1)C(N)C(C)C.O=S(=O)(O)C1=CC=C(C=C1)C
inchi:
InChI=1/C12H17NO2.C7H8O3S/c1-9(2)11(13)12(14)15-8-10-6-4-3-5-7-10;1-6-2-4-7(5-3-6)11(8,9)10/h3-7,9,11H,8,13H2,1-2H3;2-5H,1H3,(H,8,9,10)


name: 2,2'-dithiobis(5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidine)
cas: 166524-75-0
chemspiderid: 9904319
formula: C14H12F2N8O2S2
inchikey: SZEFAGSXNXVNDB-UHFFFAOYSA-N
norman_susdat_id: NS00001307
pubchem_cid: 11729603
smiles: CCOC1=NC(=CC2=NC(=NN21)SSC3=NN4C(=N3)C=C(N=C4OCC)F)F
inchi:
InChI=1S/C14H12F2N8O2S2/c1-3-25-13-17-7(15)5-9-19-11(21-23(9)13)27-28-12-20-10-6-8(16)18-14(26-4-2)24(10)22-12/h5-6H,3-4H2,1-2H3


name: N-(1,1-dimethyethyl)-N-(4-acetylebenzoyl)-3,5-dimethylbenzohydrazine
cas: 166547-60-0
chemspiderid: NA
formula: C22H26N2O3
inchikey: HBFBSZKRQXEISA-UHFFFAOYSA-N
norman_susdat_id: NS00014300
pubchem_cid: 101920483
smiles: CC(=O)c1ccc(cc1)C(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C
inchi:
InChI=1S/C22H26N2O3/c1-14-11-15(2)13-19(12-14)21(27)24(22(4,5)6)23-20(26)18-9-7-17(8-10-18)16(3)25/h7-13H,1-6H3,(H,23,26)


cas: 1665-63-3
formula: C31H33N3O6S2.Na
inchikey: RSFHEERVUAGFOA-UHFFFAOYSA-M
norman_susdat_id: NS00082574
smiles: CN(C)c1ccc(cc1S(=O)(=O)O)C(=C2C=CC(=N(C)C)C=C2)c3ccc(cc3)N(C)Cc4cccc(c4)S(=O)(=O)O[Na]
name:
Hydrogen [4-[[4-(dimethylamino)-3-sulphonatophenyl][4-[methyl(3-sulphonatobenzyl)amino]phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium, sodium salt

inchi:
InChI=1/C31H34N3O6S2.Na/c1-32(2)26-14-9-23(10-15-26)31(25-13-18-29(33(3)4)30(20-25)42(38,39)40)24-11-16-27(17-12-24)34(5)21-22-7-6-8-28(19-22)41(35,36)37;/h6-20H,21H2,1-5H3,(H,35,36,37)(H,38,39,40);/q;+1/p-1/rC31H33N3NaO6S2/c1-32(2)26-14-9-23(10-15-26)31(25-13-18-29(33(3)4)30(20-25)42(36,37)38)24-11-16-27(17-12-24)34(5)21-22-7-6-8-28(19-22)43(39,40)41-35/h6-20H,21H2,1-5H3,(H,36,37,38)


name: Calcium 1,4-didecyl bis(2-sulphosuccinate)
cas: 16659-50-0
formula: C24H46O7S.1/2Ca
inchikey: ULHRXIGKWVVDKR-UHFFFAOYSA-L
norman_susdat_id: NS00085932
smiles: CCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCC)S(=O)(=O)O[Ca]OS(=O)(=O)C(CC(=O)OCCCCCCCCCC)C(=O)OCCCCCCCCCC
inchi:
InChI=1/2C24H46O7S.Ca/c2*1-3-5-7-9-11-13-15-17-19-30-23(25)21-22(32(27,28)29)24(26)31-20-18-16-14-12-10-8-6-4-2;/h2*22H,3-21H2,1-2H3,(H,27,28,29);/q;;+2/p-2/rC48H90CaO14S2/c1-5-9-13-17-21-25-29-33-37-58-45(50)41-43(47(52)60-39-35-31-27-23-19-15-11-7-3)64(54,55)62-49-63-65(56,57)44(48(53)61-40-36-32-28-24-20-16-12-8-4)42-46(51)59-38-34-30-26-22-18-14-10-6-2/h43-44H,5-42H2,1-4H3


cas: 166596-68-5
chemspiderid: 57463542
formula: C22H19N3O6S4
inchikey: NLBVDNLIVPMPQV-UHFFFAOYSA-N
norman_susdat_id: NS00003577
pubchem_cid: 72359364
smiles: CCN1C(Sc2ccccc12)=CC(C)=c1sc(=C2SC(=S)N(CC(O)=O)C2=O)n(CC(O)=O)c1=O
name:
(3'-carboxymethyl-5-(2-(3-ethyl-3H-benzothiazol-2-ylidene)-1-methyl-ethylidene)-4,4'-dioxo-2'-thioxo-(2,5')bithiazolidinyliden-3-yl)-acetic acid

inchi:
InChI=1S/C22H19N3O6S4/c1-3-23-12-6-4-5-7-13(12)33-14(23)8-11(2)17-19(30)24(9-15(26)27)21(34-17)18-20(31)25(10-16(28)29)22(32)35-18/h4-8H,3,9-10H2,1-2H3,(H,26,27)(H,28,29)


name: WIN 54,461
cas: 166599-63-9
chemspiderid: 8044390
formula: C23H25Br1N2O3
inchikey: DUYGSAPQVOBOCS-UHFFFAOYSA-N
norman_susdat_id: NS00018414
pubchem_cid: 9868699
smiles: CC1=C(C2=C(N1CCN3CCOCC3)C=C(C=C2)Br)C(=O)C4=CC=C(C=C4)OC
inchi:
InChI=1S/C23H25BrN2O3/c1-16-22(23(27)17-3-6-19(28-2)7-4-17)20-8-5-18(24)15-21(20)26(16)10-9-25-11-13-29-14-12-25/h3-8,15H,9-14H2,1-2H3


name: JWH-198
cas: 166599-76-4
chemspiderid: 8495084
dtxsid: DTXSID40168133
formula: C26H26N2O3
inchikey: QWHSUXWDDKWTOG-UHFFFAOYSA-N
norman_susdat_id: NS00017628
pubchem_cid: 10319620
smiles: COC1=CC=C(C2=CC=CC=C21)C(=O)C3=CN(C4=CC=CC=C43)CCN5CCOCC5
inchi:
InChI=1S/C26H26N2O3/c1-30-25-11-10-22(19-6-2-3-8-21(19)25)26(29)23-18-28(24-9-5-4-7-20(23)24)13-12-27-14-16-31-17-15-27/h2-11,18H,12-17H2,1H3


name: [3-cyano-3-(3,4,5-trimethoxyphenyl)hex-6-yl]-(5,6-dimethoxyphenethyl)methylammonium chloride
cas: 16662-46-7
dtxsid: DTXSID2047858
formula: C27H38N2O5
inchikey: HCNPFTNEZMHPCW-UHFFFAOYSA-N
norman_susdat_id: NS00053670
pubchem_cid: NA
smiles: [Cl-].N#CC(C1=CC(OC)=C(OC)C(OC)=C1)(CC)CCC[NH+](C)CCC=2C=CC=C(OC)C2OC
inchi:
InChI=1/C27H38N2O5.ClH/c1-8-27(19-28,21-17-23(31-4)26(34-7)24(18-21)32-5)14-10-15-29(2)16-13-20-11-9-12-22(30-3)25(20)33-6;/h9,11-12,17-18H,8,10,13-16H2,1-7H3;1H


name: Gallopamil
cas: 16662-47-8
chebiid: CHEBI:34772
chemspiderid: 1197
dtxsid: DTXSID5045172
formula: C28H40N2O5
inchikey: XQLWNAFCTODIRK-UHFFFAOYSA-N
norman_susdat_id: NS00007539
pubchem_cid: 1234
smiles: COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2cc(OC)c(OC)c(OC)c2)cc1OC
inchi:
InChI=1S/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3


name: Deacetylthiocolchicine hydrochloride
cas: 16665-61-5
formula: C20H23NO4S
inchikey: NUNCOHUMTCDISK-UHFFFAOYSA-N
norman_susdat_id: NS00052633
pubchem_cid: 426728
smiles: O=C1C=C2C(=CC=C1SC)C3=C(OC)C(OC)=C(OC)C=C3CCC2N
inchi:
InChI=1/C20H23NO4S/c1-23-16-9-11-5-7-14(21)13-10-15(22)17(26-4)8-6-12(13)18(11)20(25-3)19(16)24-2/h6,8-10,14H,5,7,21H2,1-4H3


name: Anidulafungin
cas: 166663-25-8
chebiid: CHEBI:55346
chemspiderid: 145752
dtxsid: DTXSID50873201
formula: C58H73N7O17
inchikey: JHVAMHSQVVQIOT-MFAJLEFUSA-N
norman_susdat_id: NS00007722
pubchem_cid: 166548
inchi:
InChI=1S/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)/t29-,30+,31+,39+,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1

smiles:
CCCCCOc1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O


name: Dimethyl a,a'-dichlorotricyclo[3.3.1.13,7]decane-1,3-diacetate
cas: 16668-48-7
dtxsid: DTXSID90937230
formula: C16H22Cl2O4
inchikey: AADCSFJSFODVPA-UHFFFAOYSA-N
norman_susdat_id: NS00053671
pubchem_cid: 103030
smiles: O=C(OC)C(Cl)C12CC3CC(C1)CC(C3)(C2)C(Cl)C(=O)OC
inchi:
InChI=1/C16H22Cl2O4/c1-21-13(19)11(17)15-4-9-3-10(5-15)7-16(6-9,8-15)12(18)14(20)22-2/h9-12H,3-8H2,1-2H3


name: Docosyl methacrylate
cas: 16669-27-5
dtxsid: DTXSID20884925
formula: C26H50O2
inchikey: OCDWICPYKQMQSQ-UHFFFAOYSA-N
norman_susdat_id: NS00052735
pubchem_cid: 3034258
smiles: O=C(OCCCCCCCCCCCCCCCCCCCCCC)C(=C)C
inchi:
InChI=1/C26H50O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-26(27)25(2)3/h2,4-24H2,1,3H3


cas: 1667-99-8
dtxsid: DTXSID50889367
formula: C23H16Cl2O9S
inchikey: FUIZKNBTOOKONL-UHFFFAOYSA-K
norman_susdat_id: NS00046602
pubchem_cid: 62855
name:
Trisodium 5-[(3-carboxylato-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)(2,6-dichloro-3-sulphonatophenyl)methyl]-2-hydroxy-3-methylbenzoate

inchi:
InChI=1/C23H16Cl2O9S.3Na/c1-9-5-11(7-13(20(9)26)22(28)29)17(12-6-10(2)21(27)14(8-12)23(30)31)18-15(24)3-4-16(19(18)25)35(32,33)34;;;/h3-8,26H,1-2H3,(H,28,29)(H,30,31)(H,32,33,34);;;/q;3*+1/p-3

smiles:
[Na+].[Na+].[Na+].O=C([O-])C1=CC(C=C(C1=O)C)=C(C=2C=C(C(=O)[O-])C(O)=C(C2)C)C=3C(Cl)=CC=C(C3Cl)S(=O)(=O)[O-]


name: dibutoxyethoxyethyl phthalate
cas: 16672-39-2
dtxsid: DTXSID4066096
formula: C24H38O8
inchikey: GOBKHNHHHSPHEX-UHFFFAOYSA-N
norman_susdat_id: NS00113581
smiles: CCCCOCCOCCOC(=O)C1=C(C=CC=C1)C(=O)OCCOCCOCCCC
inchi:
InChI=1S/C24H38O8/c1-3-5-11-27-13-15-29-17-19-31-23(25)21-9-7-8-10-22(21)24(26)32-20-18-30-16-14-28-12-6-4-2/h7-10H,3-6,11-20H2,1-2H3


name: 1-Hydroxy-4-((4-methoxyphenyl)thio)anthraquinone
cas: 16673-01-1
chemspiderid: 77148
dtxsid: DTXSID70168166
formula: C21H14O4S1
inchikey: GPKKHRIXFZCDJC-UHFFFAOYSA-N
norman_susdat_id: NS00025459
pubchem_cid: 85541
smiles: COc1ccc(Sc2c3C(=O)c4c(cccc4)C(=O)c3c(O)cc2)cc1
inchi:
InChI=1S/C21H14O4S/c1-25-12-6-8-13(9-7-12)26-17-11-10-16(22)18-19(17)21(24)15-5-3-2-4-14(15)20(18)23/h2-11,22H,1H3


name: Disodium 9,10-dihydro-1,5-dihydroxy-4,8-bis(methylamino)-9,10-dioxoanthracene-2,6-disulphonate
cas: 16673-13-5
dtxsid: DTXSID30168167
formula: C16H14N2O10S2
inchikey: JWRCFUVSHWNVOH-UHFFFAOYSA-L
norman_susdat_id: NS00053238
pubchem_cid: 3014950
smiles: [Na+].[Na+].O=C1C2=C(O)C(=CC(NC)=C2C(=O)C3=C(O)C(=CC(NC)=C13)S(=O)(=O)[O-])S(=O)(=O)[O-]
inchi:
InChI=1/C16H14N2O10S2.2Na/c1-17-5-3-7(29(23,24)25)13(19)11-9(5)15(21)12-10(16(11)22)6(18-2)4-8(14(12)20)30(26,27)28;;/h3-4,17-20H,1-2H3,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2


name: N-(2-(4-sulfamoyl)phenyl)ethyl-5-chloro-2-methoxybenzamide
cas: 16673-34-0
chemspiderid: 77149
dtxsid: DTXSID1057660
formula: C16H17Cl1N2O4S1
inchikey: KVWWTCSJLGHLRM-UHFFFAOYSA-N
norman_susdat_id: NS00005125
pubchem_cid: 85542
smiles: COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(N)(=O)=O
inchi:
InChI=1S/C16H17ClN2O4S/c1-23-15-7-4-12(17)10-14(15)16(20)19-9-8-11-2-5-13(6-3-11)24(18,21)22/h2-7,10H,8-9H2,1H3,(H,19,20)(H2,18,21,22)


name: (5a)-17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxymorphinan-6-one hydrochloride
cas: 16676-29-2
chebiid: CHEBI:134687
formula: C20H23NO4.ClH
inchikey: RHBRMCOKKKZVRY-ITLPAZOVSA-N
norman_susdat_id: NS00085559
smiles: Cl.Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]56[C@@H](Oc1c25)C(=O)CC[C@@]36O
inchi:
InChI=1/C20H23NO4.ClH/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11;/h3-4,11,15,18,22,24H,1-2,5-10H2;1H


name: Desmopressin
cas: 16679-58-6
chemspiderid: 26037
dtxsid: DTXSID1048259
formula: C46H64N14O12S2
inchikey: NFLWUMRGJYTJIN-UHFFFAOYSA-N
norman_susdat_id: NS00004536
pubchem_cid: 27991
inchi:
InChI=1S/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52)

smiles:
NC(=O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)CCSSCC(NC(=O)C(CC(N)=O)NC1=O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NCC(N)=O


name: Doxepine
cas: 1668-19-5
chemspiderid: 580858
dtxsid: DTXSID7022966
formula: C19H21NO
inchikey: ODQWQRRAPPTVAG-GZTJUZNOSA-N
norman_susdat_id: NS00098752
pubchem_cid: 667477
smiles: CN(C)CCC=C1/C2=C(COC3=C1C=CC=C3)C=CC=C2
inchi:
InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+


name: Narwedine, (+/-)-
cas: 1668-86-6
chebiid: CHEBI:7487
chemspiderid: 14566
dtxsid: DTXSID60168190
formula: C17H19N1O3
inchikey: QENVUHCAYXAROT-YOEHRIQHSA-N
norman_susdat_id: NS00025460
pubchem_cid: 10356588
smiles: COC1=C2O[C@H]3CC(=O)C=C[C@]33CCN(C)CC(C=C1)=C23
inchi:
InChI=1S/C17H19NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,14H,7-10H2,1-2H3/t14-,17-/m0/s1


name: (9S)-6'-methoxycinchonan-9-ol monohydrochloride
cas: 1668-99-1
formula: C20H24N2O2.ClH
inchikey: LBSFSRMTJJPTCW-VJAUXQICSA-N
norman_susdat_id: NS00081451
smiles: Cl.COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1
inchi:
InChI=1/C20H24N2O2.ClH/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1H


name: Estra-1,3,5(10),7-tetraen-17-one, 3-(sulfooxy)-, sodium salt
cas: 16680-47-0
formula: C18H20O5S.Na
inchikey: QTTMOCOWZLSYSV-QWAPEVOJSA-N
norman_susdat_id: NS00085659
smiles: [Na+].C[C@]12CC[C@H]3C(=CCc4cc(OS(=O)(=O)O)ccc34)[C@@H]1CCC2=O
inchi:
InChI=1/C18H20O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3-5,10,14,16H,2,6-9H2,1H3,(H,20,21,22);/q;+1


name: Estra-1,3,5,7,9-pentaen-17-one, 3-(sulfooxy)-, sodium salt
cas: 16680-48-1
dtxsid: DTXSID60937247
formula: C18H18O5S
inchikey: QMLVWIVCALQEEX-AKXYIILFSA-N
norman_susdat_id: NS00051949
pubchem_cid: NA
smiles: [Na+].O=C1CCC2C=3C=CC4=CC(OS(=O)(=O)O)=CC=C4C3CCC12C
inchi:
InChI=1/C18H18O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h2-5,10,16H,6-9H2,1H3,(H,20,21,22);/q;+1


name: Purinyl-6-histamine
cas: 1669-86-9
chemspiderid: 66883
dtxsid: DTXSID30168203
formula: C10H11N7
inchikey: SOTQBOWAIHEECH-UHFFFAOYSA-N
norman_susdat_id: NS00025467
pubchem_cid: 74278
smiles: C(Cc1cnc[nH]1)Nc1ncnc2c1[nH]cn2
inchi:
InChI=1S/C10H11N7/c1(7-3-11-4-13-7)2-12-9-8-10(15-5-14-8)17-6-16-9/h3-6H,1-2H2,(H,11,13)(H2,12,14,15,16,17)


name: N-methyl-N-(1-oxododecyl)glycine, compound with 2,2',2''-nitrilotri(ethanol) (1:1)
cas: 16693-53-1
formula: C15H29NO3.C6H15NO3
inchikey: HJDITXMCJQRQLU-UHFFFAOYSA-N
norman_susdat_id: NS00085270
smiles: CCCCCCCCCCCC(=O)N(C)CC(=O)O.OCCN(CCO)CCO
inchi:
InChI=1/C15H29NO3.C6H15NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19;8-4-1-7(2-5-9)3-6-10/h3-13H2,1-2H3,(H,18,19);8-10H,1-6H2


name: Trisodium hydrogen [(butylimino)bis(methylene)]bisphosphonate
cas: 16693-68-8
formula: C6H17NO6P2.3Na
inchikey: ONHQYNUOSTXPAQ-UHFFFAOYSA-J
norman_susdat_id: NS00085560
smiles: [Na+].[Na+].[Na+].CCCCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-]
inchi:
InChI=1/C6H17NO6P2.3Na/c1-2-3-4-7(5-14(8,9)10)6-15(11,12)13;;;/h2-6H2,1H3,(H2,8,9,10)(H2,11,12,13);;;/q;3*+1/p-4


name: Tetrasodium [(dodecylimino)bis(methylene)]bisphosphonate
cas: 16693-69-9
formula: C14H33NO6P2.4Na
inchikey: FRGVMGMRMJJSFE-UHFFFAOYSA-J
norman_susdat_id: NS00085687
smiles: [Na+].[Na+].[Na+].[Na+].CCCCCCCCCCCCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-]
inchi:
InChI=1/C14H33NO6P2.4Na/c1-2-3-4-5-6-7-8-9-10-11-12-15(13-22(16,17)18)14-23(19,20)21;;;;/h2-14H2,1H3,(H2,16,17,18)(H2,19,20,21);;;;/q;4*+1/p-4


name: [(4-Methylbenzene-1-sulfonyl)azanediyl]di(ethane-2,1-diyl) bis(4-methylbenzene-1-sulfonate)
cas: 16695-22-0
chemspiderid: 235034
dtxsid: DTXSID20295976
formula: C25H29N1O8S3
inchikey: VJDZYMIEDBLSDT-UHFFFAOYSA-N
norman_susdat_id: NS00002526
pubchem_cid: 267409
smiles: Cc1ccc(cc1)S(=O)(=O)OCCN(CCOS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
inchi:
InChI=1S/C25H29NO8S3/c1-20-4-10-23(11-5-20)35(27,28)26(16-18-33-36(29,30)24-12-6-21(2)7-13-24)17-19-34-37(31,32)25-14-8-22(3)9-15-25/h4-15H,16-19H2,1-3H3


name: Sodium 1,4-diamino-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate
cas: 1669-67-9
formula: C14H10N2O5S.Na
inchikey: ALZAHMAJIWDUIY-UHFFFAOYSA-M
norman_susdat_id: NS00082026
smiles: [Na+].Nc1cc(c(N)c2C(=O)c3ccccc3C(=O)c12)S(=O)(=O)[O-]
inchi:
InChI=1/C14H10N2O5S.Na/c15-8-5-9(22(19,20)21)12(16)11-10(8)13(17)6-3-1-2-4-7(6)14(11)18;/h1-5H,15-16H2,(H,19,20,21);/q;+1/p-1


name: Disodium 4-(acetylamino)-5-hydroxynaphthalene-2,7-disulphonate
cas: 16698-16-1
formula: C12H11NO8S2.2Na
inchikey: CJRBREZYNHILPS-UHFFFAOYSA-L
norman_susdat_id: NS00085561
smiles: [Na+].[Na+].CC(=O)Nc1cc(cc2cc(cc(O)c12)S(=O)(=O)[O-])S(=O)(=O)[O-]
inchi:
InChI=1/C12H11NO8S2.2Na/c1-6(14)13-10-4-8(22(16,17)18)2-7-3-9(23(19,20)21)5-11(15)12(7)10;;/h2-5,15H,1H3,(H,13,14)(H,16,17,18)(H,19,20,21);;/q;2*+1/p-2


name: Zinc hexadecyl phosphate
cas: 16700-94-0
formula: C16H35O4P.Zn
inchikey: KUPGJMJHAFGISS-UHFFFAOYSA-L
norman_susdat_id: NS00085562
smiles: [Zn+2].CCCCCCCCCCCCCCCCOP(=O)([O-])[O-]
inchi:
InChI=1/C16H35O4P.Zn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;/h2-16H2,1H3,(H2,17,18,19);/q;+2/p-2


name: Zinc dihexadecyl phosphate
cas: 16700-95-1
formula: C32H67O4P.1/2Zn
inchikey: QPZXFEBDAHZJST-UHFFFAOYSA-M
norman_susdat_id: NS00086340
smiles: [Zn+2].CCCCCCCCCCCCCCCCOP(=O)([O-])OCCCCCCCCCCCCCCCC
inchi:
InChI=1/C32H67O4P.Zn/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-37(33,34)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-32H2,1-2H3,(H,33,34);/q;+2/p-1


name: Zinc tetraoctadecyl bis(phosphate)
cas: 16700-97-3
formula: C36H75O4P.1/2Zn
inchikey: URFPYADUEZJYDO-UHFFFAOYSA-L
norman_susdat_id: NS00086365
smiles: CCCCCCCCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCCCCCCCC)O[Zn]OP(=O)(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
inchi:
InChI=1/2C36H75O4P.Zn/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-41(37,38)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*3-36H2,1-2H3,(H,37,38);/q;;+2/p-2/rC72H148O8P2Zn/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-75-81(73,76-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)79-83-80-82(74,77-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)78-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-72H2,1-4H3


name: FMOC-S-trityl-L-cysteine
cas: 167015-11-4
chemspiderid: 2976593
formula: C37H31N1O4S1
inchikey: KLBPUVPNPAJWHZ-UMSFTDKQSA-N
norman_susdat_id: NS00015546
pubchem_cid: 128239
smiles: C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SCC(C(=O)O)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46
inchi:
InChI=1S/C37H31NO4S/c39-35(40)34(38-36(41)42-24-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33)25-43-37(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28/h1-23,33-34H,24-25H2,(H,38,41)(H,39,40)/t34-/m0/s1


name: Tetrakis(4-methylphenyl) orthosilicate
cas: 16714-41-3
dtxsid: DTXSID20168232
formula: C28H28O4Si
inchikey: QVRHUEBADCVHJB-UHFFFAOYSA-N
norman_susdat_id: NS00052333
pubchem_cid: 85560
smiles: O(C1=CC=C(C=C1)C)[Si](OC2=CC=C(C=C2)C)(OC3=CC=C(C=C3)C)OC4=CC=C(C=C4)C
inchi:
InChI=1/C28H28O4Si/c1-21-5-13-25(14-6-21)29-33(30-26-15-7-22(2)8-16-26,31-27-17-9-23(3)10-18-27)32-28-19-11-24(4)12-20-28/h5-20H,1-4H3


name: Tetrakis(3-methylphenyl) orthosilicate
cas: 16714-54-8
dtxsid: DTXSID6066107
formula: C28H28O4Si
inchikey: RBFQPMLNHAHWCT-UHFFFAOYSA-N
norman_susdat_id: NS00052414
pubchem_cid: 85561
smiles: O(C1=CC=CC(=C1)C)[Si](OC2=CC=CC(=C2)C)(OC3=CC=CC(=C3)C)OC4=CC=CC(=C4)C
inchi:
InChI=1/C28H28O4Si/c1-21-9-5-13-25(17-21)29-33(30-26-14-6-10-22(2)18-26,31-27-15-7-11-23(3)19-27)32-28-16-8-12-24(4)20-28/h5-20H,1-4H3


name: Calcium bis(2-ethoxycarbonyl-1-methylvinyl oxide)
cas: 16715-59-6
formula: C12H18CaO6
inchikey: IDYDCJJGUSUALQ-UHFFFAOYSA-N
norman_susdat_id: NS00085605
smiles: CCOC(=O)C([Ca]C(C(=O)C)C(=O)OCC)C(=O)C
inchi:
InChI=1/2C6H9O3.Ca/c2*1-3-9-6(8)4-5(2)7;/h2*4H,3H2,1-2H3;/rC12H18CaO6/c1-5-18-11(16)9(7(3)14)13-10(8(4)15)12(17)19-6-2/h9-10H,5-6H2,1-4H3


name: m-quinquephenyl
cas: 16716-13-5
dtxsid: DTXSID20168237
formula: C30H22
inchikey: XQCZQOSQCGDDPQ-UHFFFAOYSA-N
norman_susdat_id: NS00052014
pubchem_cid: 85566
smiles: C=1C=CC(=CC1)C=2C=CC=C(C2)C3=CC=CC(=C3)C=4C=CC=C(C4)C5=CC=CC=C5
inchi:
InChI=1/C30H22/c1-3-10-23(11-4-1)25-14-7-16-27(20-25)29-18-9-19-30(22-29)28-17-8-15-26(21-28)24-12-5-2-6-13-24/h1-22H


name: 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purine-7-propanesulphonic acid
cas: 1672-28-2
dtxsid: DTXSID40168239
formula: C10H14N4O5S
inchikey: RSTSVFVCHWLPHQ-UHFFFAOYSA-N
norman_susdat_id: NS00046604
pubchem_cid: 74285
smiles: O=C1C2=C(N=CN2CCCS(=O)(=O)O)N(C(=O)N1C)C
inchi:
InChI=1/C10H14N4O5S/c1-12-8-7(9(15)13(2)10(12)16)14(6-11-8)4-3-5-20(17,18)19/h6H,3-5H2,1-2H3,(H,17,18,19)


name: Digoxigenin
cas: 1672-46-4
chebiid: CHEBI:42098
chemspiderid: 14728
dtxsid: DTXSID6051778
formula: C23H34O5
inchikey: SHIBSTMRCDJXLN-KCZCNTNESA-N
norman_susdat_id: NS00025482
pubchem_cid: 15478
smiles: C[C@@]12[C@H](CC[C@]1(O)[C@@H]1CC[C@@H]3C[C@@H](O)CC[C@]3(C)[C@H]1C[C@H]2O)C1=CC(=O)OC1
inchi:
InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1


name: C16-LAS
cas: 16722-32-0
chemspiderid: 77173
dtxsid: DTXSID0066111
formula: C22H38O3S
inchikey: KJORMGGHDPSQSX-UHFFFAOYSA-N
norman_susdat_id: NS00100897
pubchem_cid: 85569
smiles: CCCCCCCCCCCCCCCCc1ccc(cc1)S(=O)(=O)O
inchi:
InChI=1S/C22H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-19-22(20-18-21)26(23,24)25/h17-20H,2-16H2,1H3,(H,23,24,25)


name: Clevidipine
cas: 167221-71-8
chebiid: CHEBI:135738
chemspiderid: 135722
dtxsid: DTXSID6057661
formula: C21H23Cl2N1O6
inchikey: KPBZROQVTHLCDU-UHFFFAOYSA-N
norman_susdat_id: NS00040661
pubchem_cid: 153994
smiles: CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(Cl)c1Cl)C(=O)OC
inchi:
InChI=1S/C21H23Cl2NO6/c1-5-7-15(25)29-10-30-21(27)17-12(3)24-11(2)16(20(26)28-4)18(17)13-8-6-9-14(22)19(13)23/h6,8-9,18,24H,5,7,10H2,1-4H3


cas: 167229-03-0
dtxsid: DTXSID00882868
norman_susdat_id: NS00108912
name:
2-Propenoic acid, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl ester, polymer with 1-ethenyl-4-[(undecafluorohexenyl)oxy]benzene, graft


name: DIPALMITAMINE
cas: 16724-63-3
chemspiderid: 77175
formula: C32H67N1
inchikey: NQYKSVOHDVVDOR-UHFFFAOYSA-N
norman_susdat_id: NS00013604
pubchem_cid: 85571
smiles: CCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCC
inchi:
InChI=1S/C32H67N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3


name: Enrasentan
cas: 167256-08-8
chebiid: CHEBI:156258
dtxsid: DTXSID50168260
formula: C29H30O8
inchikey: GLCKXJLCYIJMRB-UPRLRBBYSA-N
norman_susdat_id: NS00069339
smiles: CCCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1OCCO)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2
inchi:
InChI=1S/C29H30O8/c1-3-11-34-19-6-7-20-22(14-19)27(21-8-5-18(33-2)15-24(21)35-12-10-30)28(29(31)32)26(20)17-4-9-23-25(13-17)37-16-36-23/h4-9,13-15,26-28,30H,3,10-12,16H2,1-2H3,(H,31,32)/t26-,27+,28+/m0/s1


name: 5-methyl-6-(3-methyl-2-butenyl)cyclohex-4-ene-1,2-dicarboxylic anhydride
cas: 16726-03-7
dtxsid: DTXSID10864711
formula: C28H38O7
inchikey: AGZIMYNWLBIRKX-UHFFFAOYSA-N
norman_susdat_id: NS00053306
pubchem_cid: NA
smiles: O=C(O)C1CC=C(C)C(CC=C(C)C)C1C(=O)OC(=O)C2C(C(=O)O)CC=C(C)C2CC=C(C)C
inchi:
InChI=1/C28H38O7/c1-15(2)7-11-19-17(5)9-13-21(25(29)30)23(19)27(33)35-28(34)24-20(12-8-16(3)4)18(6)10-14-22(24)26(31)32/h7-10,19-24H,11-14H2,1-6H3,(H,29,30)(H,31,32)


name: 3,5-bis(ß-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyrylium chloride
cas: 16727-30-3
dtxsid: DTXSID80895052
formula: C29H35O17
inchikey: PYQZMBDFAKVXDM-FTIBDFQESA-M
norman_susdat_id: NS00053308
pubchem_cid: 3830888
smiles: [Cl-].OC=1C=C(OC2OC(CO)C(O)C(O)C2O)C=3C=C(OC4OC(CO)C(O)C(O)C4O)C(=[O+]C3C1)C=5C=C(OC)C(O)=C(OC)C5
inchi:
InChI=1/C29H34O17.ClH/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28;/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33);1H


name: (Z)-(Perfluorooctyl)ethyl 9-octadecenoate
cas: 167289-73-8
dtxsid: DTXSID80897556
formula: C28H37F17O2
inchikey: NWOCJBANVRNAJO-KTKRTIGZSA-N
norman_susdat_id: NS00111871
smiles: [H]C(CCCCCCCC)=C(/[H])CCCCCCCC(=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)F
inchi:
InChI=1S/C28H37F17O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(46)47-19-18-21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45/h9-10H,2-8,11-19H2,1H3/b10-9-


name: Amphotalide
cas: 1673-06-9
chebiid: CHEBI:135382
formula: C19H20N2O3
inchikey: GIIGAFADHXYOPM-UHFFFAOYSA-N
norman_susdat_id: NS00046034
pubchem_cid: 71806
smiles: O=C1C=2C=CC=CC2C(=O)N1CCCCCOC3=CC=C(N)C=C3
inchi:
InChI=1/C19H20N2O3/c20-14-8-10-15(11-9-14)24-13-5-1-4-12-21-18(22)16-6-2-3-7-17(16)19(21)23/h2-3,6-11H,1,4-5,12-13,20H2


name: Omapatrilat
cas: 167305-00-2
chebiid: CHEBI:135660
dtxsid: DTXSID80168273
formula: C19H24N2O4S2
inchikey: LVRLSYPNFFBYCZ-VGWMRTNUSA-N
norman_susdat_id: NS00069248
pubchem_cid: 656629
smiles: O=C(N[C@H]1CCS[C@H]2CCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
inchi:
InChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-/m0/s1


name: Cholest-4-ene
cas: 16732-86-8
dtxsid: DTXSID30937310
formula: C27H46
inchikey: YWHWYTRNKBGSRE-HKQCOZBKSA-N
norman_susdat_id: NS00052336
pubchem_cid: 12532769
smiles: C1=C2CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CCC1
inchi:
InChI=1/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h11,19-20,22-25H,6-10,12-18H2,1-5H3


name: Zosuquidar
cas: 167354-41-8
dtxsid: DTXSID9057894
formula: C32H31F2N3O2
inchikey: IHOVFYSQUDPMCN-DBEBIPAYSA-N
norman_susdat_id: NS00073202
smiles: O[C@@H](COc1cccc2ncccc12)CN1CCN([C@@H]2c3ccccc3[C@@H]3[C@H](c4ccccc42)C3(F)F)CC1
inchi:
InChI=1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2/t21-,29-,30+,31-/m1/s1


name: 1,3-Benzenediol, 4-methyl-5-pentadecyl-
cas: 16737-83-0
chemspiderid: 77189
dtxsid: DTXSID0066115
formula: C22H38O2
inchikey: CRYTZHPAQMYMOJ-UHFFFAOYSA-N
norman_susdat_id: NS00025494
pubchem_cid: 85585
smiles: CCCCCCCCCCCCCCCc1c(C)c(O)cc(O)c1
inchi:
InChI=1S/C22H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)18-22(24)19(20)2/h17-18,23-24H,3-16H2,1-2H3


name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoro-N-(2-hydroxyethyl)heptane-1-sulfonamide
cas: 167398-54-1
chemspiderid: NA
formula: C9H6F15N1O3S1
inchikey: LJJUSVBJKZXMCP-UHFFFAOYSA-N
norman_susdat_id: NS00010978
pubchem_cid: NA
smiles: FC(C(C(F)(F)F)(F)F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(NCCO)=O
inchi:
InChI=1S/C9H6F15NO3S/c10-3(11,4(12,13)6(16,17)8(20,21)22)5(14,15)7(18,19)9(23,24)29(27,28)25-1-2-26/h25-26H,1-2H2


name: 1,1',1'',1'''-(propa-1,2-diene-1,3-diylidene)tetrakisbenzene
cas: 1674-18-6
dtxsid: DTXSID0061870
formula: C27H20
inchikey: IFDRDSWHWMTLKM-UHFFFAOYSA-N
norman_susdat_id: NS00046035
pubchem_cid: 74290
smiles: C(=C(C=1C=CC=CC1)C=2C=CC=CC2)=C(C=3C=CC=CC3)C=4C=CC=CC4
inchi:
InChI=1/C27H20/c1-5-13-22(14-6-1)26(23-15-7-2-8-16-23)21-27(24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20H


name: Phenglutarimide hydrochloride
cas: 1674-96-0
formula: C17H24N2O2.ClH
inchikey: SYSHPMOZZLONAK-UHFFFAOYSA-N
norman_susdat_id: NS00081842
smiles: Cl.CCN(CC)CCC1(CCC(=O)NC1=O)c2ccccc2
inchi:
InChI=1/C17H24N2O2.ClH/c1-3-19(4-2)13-12-17(14-8-6-5-7-9-14)11-10-15(20)18-16(17)21;/h5-9H,3-4,10-13H2,1-2H3,(H,18,20,21);1H


name: Erythromycin C
cas: 1675-02-1
chebiid: CHEBI:64273
chemspiderid: 75735
formula: C36H65N1O13
inchikey: MWFRKHPRXPSWNT-QNPWSHAKSA-N
norman_susdat_id: NS00011670
pubchem_cid: 83933
inchi:
InChI=1S/C36H65NO13/c1-13-24-36(10,45)29(40)19(4)26(38)17(2)15-35(9,44)31(50-33-27(39)23(37(11)12)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-34(8,43)30(41)22(7)47-25/h17-25,27-31,33,39-41,43-45H,13-16H2,1-12H3/t17-,18-,19+,20+,21-,22+,23+,24-,25+,27-,28+,29-,30+,31-,33+,34-,35-,36-/m1/s1

smiles:
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O


cas: 1675-05-4
formula: C19H24N2OS.1/2C10H8O6S2
inchikey: UEFKJUIPCKDPLK-UHFFFAOYSA-N
norman_susdat_id: NS00081822
name:
Naphthalene-1,5-disulphonic acid, compound with S-[2-(diethylamino)ethyl] diphenyldithiocarbamate (1:2)

inchi:
InChI=1/2C19H24N2S2.C10H8O6S2/c2*1-3-20(4-2)15-16-23-19(22)21(17-11-7-5-8-12-17)18-13-9-6-10-14-18;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h2*5-14H,3-4,15-16H2,1-2H3;1-6H,(H,11,12,13)(H,14,15,16)

smiles:
CCN(CC)CCSC(=S)N(c1ccccc1)c2ccccc2.CCN(CC)CCSC(=S)N(c3ccccc3)c4ccccc4.OS(=O)(=O)c5cccc6c(cccc56)S(=O)(=O)O


name: 10-(3-chloropropyl)-2-(trifluoromethyl)-10H-phenothiazine
cas: 1675-46-3
dtxsid: DTXSID20168297
formula: C16H13ClF3NS
inchikey: BZEJZIAESDBOJX-UHFFFAOYSA-N
norman_susdat_id: NS00045415
pubchem_cid: 74294
smiles: FC(F)(F)C1=CC=C2SC=3C=CC=CC3N(C2=C1)CCCCl
inchi:
InChI=1/C16H13ClF3NS/c17-8-3-9-21-12-4-1-2-5-14(12)22-15-7-6-11(10-13(15)21)16(18,19)20/h1-2,4-7,10H,3,8-9H2


name: Bisphenol A diglycidyl ether
cas: 1675-54-3
chebiid: CHEBI:34578
chemspiderid: 2199
dtxsid: DTXSID6024624
formula: C21H24O4
inchikey: LCFVJGUPQDGYKZ-UHFFFAOYSA-N
norman_susdat_id: NS00006998
pubchem_cid: 2286
smiles: CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1
inchi:
InChI=1S/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3


name: Methyl perfluorooctadecanoate
cas: 16753-33-6
dtxsid: DTXSID00379561
formula: C19H3F35O2
inchikey: YUFOZPVITJRTPY-UHFFFAOYSA-N
norman_susdat_id: NS00108791
inchi:
InChI=1S/C19H3F35O2/c1-56-2(55)3(20,21)4(22,23)5(24,25)6(26,27)7(28,29)8(30,31)9(32,33)10(34,35)11(36,37)12(38,39)13(40,41)14(42,43)15(44,45)16(46,47)17(48,49)18(50,51)19(52,53)54/h1H3

smiles:
COC(=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)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: N-[benzoxycarbonyl]-O-[tert-butyl]-L-serine
cas: 1676-75-1
dtxsid: DTXSID20937369
formula: C15H21NO5
inchikey: TXDGEONUWGOCJG-UHFFFAOYSA-N
norman_susdat_id: NS00046069
pubchem_cid: 102670
smiles: O=C(OCC=1C=CC=CC1)NC(C(=O)O)COC(C)(C)C
inchi:
InChI=1/C15H21NO5/c1-15(2,3)21-10-12(13(17)18)16-14(19)20-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)


cas: 167631-99-4
dtxsid: DTXSID60896522
formula: C21H3F41O7
inchikey: SAETUWCYSIJUEM-UHFFFAOYSA-N
norman_susdat_id: NS00111136
name:
2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,19,19,20,20,21,21,21-Tricosafluoro-2,5,8,11,14,17-hexakis(trifluoromethyl)-3,6,9,12,15,18-hexaoxahenicosan-1-ol

inchi:
InChI=1/C21H3F41O7/c22-2(1-63,9(30,31)32)64-17(53,54)4(25,11(36,37)38)66-19(57,58)6(27,13(42,43)44)68-21(61,62)8(29,15(48,49)50)69-20(59,60)7(28,14(45,46)47)67-18(55,56)5(26,12(39,40)41)65-16(51,52)3(23,24)10(33,34)35/h63H,1H2

smiles:
OCC(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)(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)C(F)(F)F


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorohexacosane
cas: 167641-85-2
dtxsid: DTXSID30895385
formula: C26H33F21
inchikey: LZENXKBSJNMIKY-UHFFFAOYSA-N
norman_susdat_id: NS00110026
smiles: CCCCCCCCCCCCCCCCC(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
inchi:
InChI=1S/C26H33F21/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)23(39,40)24(41,42)25(43,44)26(45,46)47/h2-16H2,1H3


name: Acetamide, N,N'-(dithiodi-4,1-phenylene)bis-
cas: 16766-09-9
chemspiderid: 77194
dtxsid: DTXSID0066117
formula: C16H16N2O2S2
inchikey: XDZOVXPAGVIXBS-UHFFFAOYSA-N
norman_susdat_id: NS00025504
pubchem_cid: 85592
smiles: CC(=O)Nc1ccc(SSc2ccc(NC(=O)C)cc2)cc1
inchi:
InChI=1S/C16H16N2O2S2/c1-11(19)17-13-3-7-15(8-4-13)21-22-16-9-5-14(6-10-16)18-12(2)20/h3-10H,1-2H3,(H,17,19)(H,18,20)


name: Trisodium 5-amino-4-hydroxy-3-[(2-sulphonatophenyl)azo]naphthalene-2,7-disulphonate
cas: 16768-46-0
formula: C16H13N3O10S3
inchikey: CHCJFNTZDZEDOV-UHFFFAOYSA-K
norman_susdat_id: NS00053386
pubchem_cid: 135506144
inchi:
InChI=1/C16H13N3O10S3.3Na/c17-10-7-9(30(21,22)23)5-8-6-13(32(27,28)29)15(16(20)14(8)10)19-18-11-3-1-2-4-12(11)31(24,25)26;;;/h1-7,20H,17H2,(H,21,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3

smiles:
[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=C(N)C=2C(C1)=CC(=C(N=NC=3C=CC=CC3S(=O)(=O)[O-])C2O)S(=O)(=O)[O-]


name: 1-methyl-2-[(3-methyl-3H-benzothiazol-2-ylidene)methyl]quinolinium iodide
cas: 16768-72-2
dtxsid: DTXSID50937377
formula: C19H17N2S
inchikey: XJIZCBUIPODJQX-UHFFFAOYSA-M
norman_susdat_id: NS00052473
pubchem_cid: NA
smiles: [I-].S1C=2C=CC=CC2N(C1=CC=3C=CC=4C=CC=CC4[N+]3C)C
inchi:
InChI=1/C19H17N2S.HI/c1-20-15(12-11-14-7-3-4-8-16(14)20)13-19-21(2)17-9-5-6-10-18(17)22-19;/h3-13H,1-2H3;1H/q+1;/p-1


name: 3-[(3-{[2-(Dodecyloxy)-5-methylphenyl]carbamoyl}-4-hydroxynaphthalen-1-yl)sulfanyl]propanoic acid
cas: 167684-63-1
chemspiderid: NA
dtxsid: DTXSID80627496
formula: C33H43N1O5S1
inchikey: RUVRHAKNKKYSFG-UHFFFAOYSA-N
norman_susdat_id: NS00002561
pubchem_cid: 22673227
smiles: CCCCCCCCCCCCOc1ccc(C)cc1NC(=O)c1cc(SCCC(O)=O)c2ccccc2c1O
inchi:
InChI=1S/C33H43NO5S/c1-3-4-5-6-7-8-9-10-11-14-20-39-29-18-17-24(2)22-28(29)34-33(38)27-23-30(40-21-19-31(35)36)25-15-12-13-16-26(25)32(27)37/h12-13,15-18,22-23,37H,3-11,14,19-21H2,1-2H3,(H,34,38)(H,35,36)


name: ceric ammonium nitrate
cas: 16774-21-3
dtxsid: DTXSID00893439
formula: CeH8N8O18
inchi: InChI=1S/Ce.6NO3.2H3N/c;6*2-1(3)4;;/h;;;;;;;2*1H3/q+4;6*-1;;/p+2
inchikey: XMPZTFVPEKAKFH-UHFFFAOYSA-P
norman_susdat_id: NS00113275
smiles:
[NH4+].[NH4+].[O-][N+](=O)[O-][Ce+4]([O-][N+]([O-])=O)([O-][N+]([O-])=O)([O-][N+]([O-])=O)([O-][N+]([O-])=O)[O-][N+]([O-])=O


name: bisdequalinium
cas: 16776-40-2
chemspiderid: 140499
formula: C40H57N4
inchikey: ZFWYZPJOMMIRAM-UHFFFAOYSA-P
norman_susdat_id: NS00007440
pubchem_cid: 101821242
smiles: Cc1cc2NCCCCCCCCCCNc3cc(C)[n+](CCCCCCCCCC[n+]1c1ccccc21)c1ccccc31
inchi:
InChI=1S/C40H56N4/c1-33-31-37-35-23-15-17-25-39(35)43(33)29-21-13-9-5-6-10-14-22-30-44-34(2)32-38(36-24-16-18-26-40(36)44)42-28-20-12-8-4-3-7-11-19-27-41-37/h15-18,23-26,31-32H,3-14,19-22,27-30H2,1-2H3/p+2


name: Sodium 6-amino-4-hydroxynaphthalene-2-sulphonate
cas: 16781-08-1
formula: C10H9NO4S.Na
inchikey: WVRWRWMYWKWFMK-UHFFFAOYSA-M
norman_susdat_id: NS00085646
smiles: [Na+].Nc1ccc2cc(cc(O)c2c1)S(=O)(=O)[O-]
inchi:
InChI=1/C10H9NO4S.Na/c11-7-2-1-6-3-8(16(13,14)15)5-10(12)9(6)4-7;/h1-5,12H,11H2,(H,13,14,15);/q;+1/p-1


name: 2,9-Dimethylpicene
cas: 1679-02-3
chemspiderid: 14756
dtxsid: DTXSID30168425
formula: C24H18
inchikey: NCVWVTLOKLZLJY-UHFFFAOYSA-N
norman_susdat_id: NS00025510
pubchem_cid: 15509
smiles: Cc1cc2c(cc1)ccc1c2ccc2c1ccc1c(C)cccc21
inchi:
InChI=1S/C24H18/c1-15-6-7-17-8-9-20-22-11-10-18-16(2)4-3-5-19(18)21(22)12-13-23(20)24(17)14-15/h3-14H,1-2H3


name: Drofenine
cas: 1679-76-1
chebiid: CHEBI:93825
chemspiderid: 3054
dtxsid: DTXSID0048472
formula: C20H31N1O2
inchikey: AGJBLWCLQCKRJP-UHFFFAOYSA-N
norman_susdat_id: NS00001702
pubchem_cid: 3166
smiles: CCN(CC)CCOC(=O)C(C1CCCCC1)c1ccccc1
inchi:
InChI=1S/C20H31NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5,7-8,11-12,18-19H,3-4,6,9-10,13-16H2,1-2H3


name: 2-(diethylamino)ethyl (benzylidene)phenylacetate hydrochloride
cas: 1679-81-8
formula: C21H25NO2
inchikey: LAKXCKPSJXNQBV-UHFFFAOYSA-N
norman_susdat_id: NS00046106
pubchem_cid: 53423328
smiles: Cl.O=C(OCCN(CC)CC)C(=CC=1C=CC=CC1)C=2C=CC=CC2
inchi:
InChI=1/C21H25NO2.ClH/c1-3-22(4-2)15-16-24-21(23)20(19-13-9-6-10-14-19)17-18-11-7-5-8-12-18;/h5-14,17H,3-4,15-16H2,1-2H3;1H


name: Benzenamine, 4,4'-(1,3,4-oxadiazole-2,5-diyl)bis[N,N-diethyl-
cas: 1679-98-7
chemspiderid: 66904
dtxsid: DTXSID0061878
formula: C22H28N4O1
inchikey: UZGVMZRBRRYLIP-UHFFFAOYSA-N
norman_susdat_id: NS00025514
pubchem_cid: 74301
smiles: CCN(CC)c1ccc(cc1)c1nnc(o1)c1ccc(cc1)N(CC)CC
inchi:
InChI=1S/C22H28N4O/c1-5-25(6-2)19-13-9-17(10-14-19)21-23-24-22(27-21)18-11-15-20(16-12-18)26(7-3)8-4/h9-16H,5-8H2,1-4H3


name: Flibanserin
cas: 167933-07-5
chebiid: CHEBI:90865
chemspiderid: 5293454
dtxsid: DTXSID30168445
formula: C20H21F3N4O
inchikey: PPRRDFIXUUSXRA-UHFFFAOYSA-N
norman_susdat_id: NS00098772
pubchem_cid: 6918248
smiles: c1ccc2c(c1)[nH]c(=O)n2CCN3CCN(CC3)c4cccc(c4)C(F)(F)F
inchi:
InChI=1S/C20H21F3N4O/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28/h1-7,14H,8-13H2,(H,24,28)


name: Balanol
cas: 167937-50-0
formula: C28H26N2O10
inchikey: XYUFCXJZFZPEJD-PGRDOPGGSA-N
norman_susdat_id: NS00069485
pubchem_cid: 44308490
smiles: O=C(N[C@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
inchi:
InChI=1S/C28H26N2O10/c31-16-8-6-14(7-9-16)26(36)30-18-13-29-10-2-5-22(18)40-28(39)15-11-20(33)24(21(34)12-15)25(35)23-17(27(37)38)3-1-4-19(23)32/h1,3-4,6-9,11-12,18,22,29,31-34H,2,5,10,13H2,(H,30,36)(H,37,38)/t18-,22+/m0/s1


name: N-[2-(3-acetyl-5-nitrothiophen-2-ylazo)-5-diethylaminophenyl]acetamide
cas: 167940-11-6
chemspiderid: 28594023
formula: C18H21N5O4S1
inchikey: RFZHYTGMDJEVDL-UHFFFAOYSA-N
norman_susdat_id: NS00002741
pubchem_cid: 15333291
smiles: CCN(CC)c1ccc(N=Nc2sc(cc2C(C)=O)[N+]([O-])=O)c(NC(C)=O)c1
inchi:
InChI=1S/C18H21N5O4S/c1-5-22(6-2)13-7-8-15(16(9-13)19-12(4)25)20-21-18-14(11(3)24)10-17(28-18)23(26)27/h7-10H,5-6H2,1-4H3,(H,19,25)


name: Glycine, N-[(2-azido-1H-benzimidazol-1-yl)carbonyl]-, butyl ester
cas: 1680-16-6
chemspiderid: 4576688
dtxsid: DTXSID5061879
formula: C14H16N6O3
inchikey: APKWSFXQFSKMEP-UHFFFAOYSA-N
norman_susdat_id: NS00025515
pubchem_cid: 5464519
smiles: CCCCOC(=O)CNC(=O)n1c(N=[N+]=[N-])nc2c1cccc2
inchi:
InChI=1S/C14H16N6O3/c1-2-3-8-23-12(21)9-16-14(22)20-11-7-5-4-6-10(11)17-13(20)18-19-15/h4-7H,2-3,8-9H2,1H3,(H,16,22)


name: Prymnesin-2
cas: 168010-52-4
dtxsid: DTXSID10880113
formula: C96H136Cl3NO35
inchikey: WCHCDYFGLWOFCV-GUPVPWLLSA-N
norman_susdat_id: NS00075591
inchi:
InChI=1/C96H136Cl3NO35/c1-3-4-15-23-47(98)75(109)79(113)80(114)76(110)49(102)35-50(103)88(135-96-85(119)78(112)74(43-101)132-96)51(104)38-70-77(111)81(115)82(116)94(131-70)95-84(118)83(117)93-62(130-95)31-30-61(129-93)90-54(107)39-72-87(133-90)48(99)34-71(126-72)91-55(108)40-73-92(134-91)53(106)36-64(125-73)57-26-27-58-63(121-57)33-44(2)86(127-58)59-28-29-60-89(128-59)52(105)37-65-67(123-60)42-68-69(124-65)41-66-56(122-68)25-24-46(120-66)22-18-14-17-21-45(100)20-16-12-10-8-6-5-7-9-11-13-19-32-97/h1,8,10,12,14,16-19,22,32,44-96,101-119H,7,9,20-21,23-31,33-43,100H2,2H3/b10-8-,16-12-,17-14-,22-18-,32-19-/t44-,45+,46+,47-,48+,49?,50?,51?,52+,53+,54-,55+,56-,57+,58+,59?,60-,61+,62+,63-,64-,65-,66-,67-,68+,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+/s2

smiles:
[H][C@]12CC[C@H](O[C@@]1([H])C[C@@]1([H])O[C@@]3([H])C[C@@H](O)[C@@]4([H])OC(CC[C@]4([H])O[C@@]3([H])C[C@@]1([H])O2)[C@@]1([H])O[C@]2([H])CC[C@@]([H])(O[C@@]2([H])C[C@@H]1C)[C@]1([H])C[C@@H](O)[C@@]2([H])O[C@]([H])([C@H](O)C[C@@]2([H])O1)[C@]1([H])C[C@@H](Cl)[C@@]2([H])O[C@]([H])([C@@H](O)C[C@@]2([H])O1)[C@@]1([H])CC[C@@]2([H])O[C@]([H])([C@@H](O)[C@@H](O)[C@@]2([H])O1)[C@]1([H])O[C@H](CC(O)C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(O)CC(O)C(O)C(O)C(O)C(O)[C@@H](Cl)CC#CC#C)[C@H](O)[C@@H](O)[C@@H]1O)C=C/C=CC[C@H](N)CC=C/C=CC#CCCC#CC=C/Cl


name: Bromamphenicol
cas: 16803-75-1
dtxsid: DTXSID50876333
formula: C11H12Br2N2O5
inchikey: UWOHGNMWBGIRAQ-RKDXNWHRSA-N
norman_susdat_id: NS00071841
pubchem_cid: 25113101
smiles: O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Br)Br
inchi:
InChI=1S/C11H12Br2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1


name: Lixivaptan
cas: 168079-32-1
dtxsid: DTXSID00168472
formula: C27H21ClFN3O2
inchikey: PPHTXRNHTVLQED-UHFFFAOYSA-N
norman_susdat_id: NS00068352
pubchem_cid: 172997
smiles: Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1
inchi:
InChI=1S/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,15-16H2,1H3,(H,30,33)


cas: 16808-86-9
dtxsid: DTXSID10937434
formula: C26H35NO4
inchikey: UNPUINKKJUSSDZ-UVGWPQHUSA-N
norman_susdat_id: NS00052474
pubchem_cid: 21126664
smiles: Cl.OC1=CC=C2C3=C1OC4C5(OC)CCC6(CC5C(O)(C)C)C(N(CCC346)CC7CC7)C2
name:
(5a,7a)-17-(cyclopropylmethyl)-4,5-epoxy-18,19-dihydro-3-hydroxy-6-methoxy-a,a-dimethyl-6,14-ethenomorphinan-7-methanol hydrochloride

inchi:
InChI=1/C26H35NO4.ClH/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25;/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3;1H


name: Disodium 3-[(4-aminophenyl)azo]-4,5-dihydroxynaphthalene-2,7-disulphonate
cas: 1681-60-3
dtxsid: DTXSID4061880
formula: C16H13N3O8S2
inchikey: BBWPEJUNPNPWJI-UHFFFAOYSA-L
norman_susdat_id: NS00046107
pubchem_cid: 74308
smiles: [Na+].[Na+].O=S(=O)([O-])C=1C=C(O)C=2C(C1)=CC(=C(N=NC3=CC=C(N)C=C3)C2O)S(=O)(=O)[O-]
inchi:
InChI=1/C16H13N3O8S2.2Na/c17-9-1-3-10(4-2-9)18-19-15-13(29(25,26)27)6-8-5-11(28(22,23)24)7-12(20)14(8)16(15)21;;/h1-7,20-21H,17H2,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2


name: Pantethine
cas: 16816-67-4
chemspiderid: 4515
dtxsid: DTXSID9046815
formula: C22H42N4O8S2
inchikey: DJWYOLJPSHDSAL-UHFFFAOYSA-N
norman_susdat_id: NS00003134
pubchem_cid: 4677
smiles: CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO
inchi:
InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)


name: 1,1,1,2,2,3,3,14,14,15,15,16,16,16-Tetradecafluorohexadecane
cas: 168169-26-4
dtxsid: DTXSID40895255
formula: C16H20F14
inchikey: VRQXYADBEKKVLC-UHFFFAOYSA-N
norman_susdat_id: NS00110350
smiles: FC(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C16H20F14/c17-11(18,13(21,22)15(25,26)27)9-7-5-3-1-2-4-6-8-10-12(19,20)14(23,24)16(28,29)30/h1-10H2


cas: 16823-51-1
chebiid: CHEBI:61311
chemspiderid: 77201
dtxsid: DTXSID5066118
formula: C29H20Cl1N7O11S3
inchikey: NSDSIQGBHACTLY-UHFFFAOYSA-N
norman_susdat_id: NS00021032
pubchem_cid: 85599
name:
2-Anthracenesulfonic acid, 1-amino-4-[[3-[[4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-4-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-

inchi:
InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)

smiles:
Nc1c2C(=O)c3c(cccc3)C(=O)c2c(Nc2cc(Nc3nc(Nc4cc(ccc4)S(=O)(=O)[O-])nc(Cl)n3)c(cc2)S(=O)(=O)[O-])cc1S(=O)(=O)[O-]


name: Zinc dipicrate
cas: 16824-81-0
formula: C6H3N3O7.1/2Zn
inchi: InChI=1/2C6H3N3O7.Zn/c2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;/h2*1-2,10H;/q;;+2/p-2
inchikey: CJDKMIIOFVCHNV-UHFFFAOYSA-L
norman_susdat_id: NS00085348
smiles:
[Zn+2].[O-]c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-].[O-]c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]


name: Aspartic acid, N,N'-(2-methyl-1,5-pentanediyl)bis-, 1,1',4,4'-tetraethyl ester
cas: 168253-59-6
chemspiderid: 23350034
dtxsid: DTXSID50870098
formula: C22H40N2O8
inchikey: IIXYXWPAODWTJR-UHFFFAOYSA-N
norman_susdat_id: NS00021033
pubchem_cid: 59677930
smiles: CCOC(=O)CC(C(=O)OCC)NCCCC(C)CNC(CC(=O)OCC)C(=O)OCC
inchi:
InChI=1S/C22H40N2O8/c1-6-29-19(25)13-17(21(27)31-8-3)23-12-10-11-16(5)15-24-18(22(28)32-9-4)14-20(26)30-7-2/h16-18,23-24H,6-15H2,1-5H3/t16-,17+,18+/m1/s1


name: Vofopitant
cas: 168266-51-1
dtxsid: DTXSID10870099
formula: C21H23F3N6O
inchikey: XILNRORTJVDYRH-HKUYNNGSSA-N
norman_susdat_id: NS00071663
pubchem_cid: 6918331
smiles: COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
inchi:
InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3/t17-,19-/m0/s1


name: Rimonabant
cas: 168273-06-1
chebiid: CHEBI:34967
chemspiderid: 94641
dtxsid: DTXSID3046453
formula: C22H21Cl3N4O1
inchikey: JZCPYUJPEARBJL-UHFFFAOYSA-N
norman_susdat_id: NS00004141
pubchem_cid: 104850
smiles: Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
inchi:
InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)


name: Sulfuric acid, aluminum salt (3:2), tetradecahydrate
cas: 16828-12-9
dtxsid: DTXSID30168541
formula: Al2H28O26S3
inchikey: GUNGYIXTFIIJDK-UHFFFAOYSA-H
norman_susdat_id: NS00075798
smiles: O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Al+3].[Al+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
inchi:
InChI=1S/2Al.3H2O4S.14H2O/c;;3*1-5(2,3)4;;;;;;;;;;;;;;/h;;3*(H2,1,2,3,4);14*1H2/q2*+3;;;;;;;;;;;;;;;;;/p-6


name: Asiaticoside
cas: 16830-15-2
chebiid: CHEBI:79928
chemspiderid: 16735678
formula: C48H78O19
inchikey: WYQVAPGDARQUBT-FGWHUCSPSA-N
norman_susdat_id: NS00018029
pubchem_cid: 11954171
inchi:
InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22+,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,44+,45+,46-,47-,48+/m1/s1

smiles:
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O


name: Cyclohex-4-ene-1,2-dicarboxylic anhydride
cas: 1683-13-8
formula: C14H8N2O
inchikey: LHIUAXYKBWBSBL-UHFFFAOYSA-N
norman_susdat_id: NS00082589
smiles: OC(=O)C1CC=CCC1C(=O)OC(=O)C2CC=CCC2C(=O)O
inchi:
InChI=1/C16H18O7/c17-13(18)9-5-1-3-7-11(9)15(21)23-16(22)12-8-4-2-6-10(12)14(19)20/h1-4,9-12H,5-8H2,(H,17,18)(H,19,20)


name: Spinosad
cas: 168316-95-8
chemspiderid: 82879
dtxsid: DTXSID7032478
formula: C42H71N1O9
inchikey: RQOIAWYOVOXMST-UHFFFAOYSA-N
norman_susdat_id: NS00003609
pubchem_cid: 91782
smiles: CCC1CCCC(OC2CCC(C(C)O2)N(C)C)C(C)C(=O)C2CC3C4CC(CC4CCC3C2CC(=O)O1)OC1CC(C)C(OC)C(OC)C1OC
inchi:
InChI=1S/C42H71NO9/c1-10-27-12-11-13-35(52-38-17-16-34(43(5)6)25(4)49-38)24(3)39(45)33-21-31-29(32(33)22-37(44)51-27)15-14-26-19-28(20-30(26)31)50-36-18-23(2)40(46-7)42(48-9)41(36)47-8/h23-36,38,40-42H,10-22H2,1-9H3


name: Pinolenic acid
cas: 16833-54-8
chebiid: CHEBI:86136
chemspiderid: 4471920
formula: C18H30O2
inchikey: HXQHFNIKBKZGRP-URPRIDOGSA-N
norman_susdat_id: NS00018679
pubchem_cid: 5312495
smiles: CCCCCC=CCC=CCCC=CCCCC(=O)O
inchi:
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,13-14H,2-5,8,11-12,15-17H2,1H3,(H,19,20)/b7-6-,10-9-,14-13-


name: 5,10,15,20-tetra(4-pyridyl)-21H,23H-porphine
cas: 16834-13-2
dtxsid: DTXSID4066121
formula: C40H24N8
inchikey: BWSWKIKSPYAKAP-UHFFFAOYSA-N
norman_susdat_id: NS00051459
pubchem_cid: 5466636
inchi:
InChI=1/C40H24N8/c1-2-30-38(26-11-19-42-20-12-26)32-5-6-34(47-32)40(28-15-23-44-24-16-28)36-8-7-35(48-36)39(27-13-21-43-22-14-27)33-4-3-31(46-33)37(29(1)45-30)25-9-17-41-18-10-25/h1-24H

smiles:
N=1C=CC(=CC1)C2=C3N=C(C=C3)C(=C4N=C(C=C4)C(=C5N=C(C=C5)C(=C6N=C2C=C6)C=7C=CN=CC7)C8=CC=NC=C8)C=9C=CN=CC9


name: Oxymatrine
cas: 16837-52-8
chebiid: CHEBI:2672
chemspiderid: 82591
formula: C15H24N2O2
inchikey: XVPBINOPNYFXID-LHDUFFHYSA-N
norman_susdat_id: NS00018296
pubchem_cid: 114850
smiles: O=C1CCC[C@H]2N1C[C@@H]1CCCN3(=O)[C@@H]1[C@@H]2CCC3
inchi:
InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-,17?/m0/s1


name: Zaluzanin D
cas: 16838-85-0
chebiid: CHEBI:66500
chemspiderid: 23256851
dtxsid: DTXSID80168556
formula: C17H20O4
inchikey: GKMFOEIZCLMZDE-QXKUPLGCSA-N
norman_susdat_id: NS00094795
pubchem_cid: 12445012
smiles: CC(=O)O[C@H]1C[C@@H]2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3CCC2=C)C1=C
inchi:
InChI=1S/C17H20O4/c1-8-5-6-12-9(2)17(19)21-16(12)15-10(3)14(7-13(8)15)20-11(4)18/h12-16H,1-3,5-7H2,4H3/t12-,13-,14-,15-,16-/m0/s1


name: 1,2,3,4-tetrahydroacridin-9-amine monohydrochloride
cas: 1684-40-8
formula: C13H14N2.ClH
inchikey: ZUFVXZVXEJHHBN-UHFFFAOYSA-N
norman_susdat_id: NS00081470
smiles: Cl.Nc1c2CCCCc2nc3ccccc13
inchi:
InChI=1/C13H14N2.ClH/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;/h1,3,5,7H,2,4,6,8H2,(H2,14,15);1H


name: acranil
cas: 1684-42-0
chemspiderid: 91928
formula: C21H26Cl1N3O2
inchikey: UDDPPYHULIXFDV-UHFFFAOYSA-N
norman_susdat_id: NS00006724
pubchem_cid: 101742
smiles: CCN(CC)CC(O)CNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
inchi:
InChI=1S/C21H26ClN3O2/c1-4-25(5-2)13-15(26)12-23-21-17-8-6-14(22)10-20(17)24-19-9-7-16(27-3)11-18(19)21/h6-11,15,26H,4-5,12-13H2,1-3H3,(H,23,24)


name: Benzyldocosyldimethylammonium chloride
cas: 16841-14-8
dtxsid: DTXSID40937487
formula: C31H58N
inchikey: BWNMWDJZWBEKKJ-UHFFFAOYSA-M
norman_susdat_id: NS00051460
pubchem_cid: 9805153
smiles: [Cl-].C=1C=CC(=CC1)C[N+](C)(C)CCCCCCCCCCCCCCCCCCCCCC
inchi:
InChI=1/C31H58N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-32(2,3)30-31-27-24-23-25-28-31;/h23-25,27-28H,4-22,26,29-30H2,1-3H3;1H/q+1;/p-1


name: Josamycin
cas: 16846-24-5
chebiid: CHEBI:31739
chemspiderid: 30900985
dtxsid: DTXSID8023183
formula: C42H69N1O15
inchikey: XJSFLOJWULLJQS-NGVXBBESSA-N
norman_susdat_id: NS00000161
pubchem_cid: 5282165
inchi:
InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1

smiles:
C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)OC(=O)C)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O


name: Leucomycin A1
cas: 16846-34-7
chebiid: CHEBI:34812
chemspiderid: 4445491
formula: C40H67N1O14
inchikey: IEMDOFXTVAPVLX-YWQHLDGFSA-N
norman_susdat_id: NS00011671
pubchem_cid: 5282322
inchi:
InChI=1S/C40H67NO14/c1-22(2)18-30(45)53-38-26(6)51-32(21-40(38,7)48)54-35-25(5)52-39(34(47)33(35)41(8)9)55-36-27(16-17-42)19-23(3)28(43)15-13-11-12-14-24(4)50-31(46)20-29(44)37(36)49-10/h11-13,15,17,22-29,32-39,43-44,47-48H,14,16,18-21H2,1-10H3/b12-11+,15-13+/t23-,24-,25-,26+,27+,28+,29-,32+,33-,34-,35-,36+,37+,38+,39+,40-/m1/s1

smiles:
C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O


name: Bulin | Ca-4p
cas: 168555-66-6
formula: C18H21O8P
inchikey: WDOGQTQEKVLZIJ-WAYWQWQTSA-N
norman_susdat_id: NS00068615
pubchem_cid: 5351387
smiles: COc1ccc(/C=Cc2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O
inchi:
InChI=1S/C18H21O8P/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h5-11H,1-4H3,(H2,19,20,21)/b6-5-


name: L-arginine 2-oxoglutarate
cas: 16856-18-1
formula: C6H14N4O2.C5H6O5
inchikey: PGRNZHOQVAPMFX-WCCKRBBISA-N
norman_susdat_id: NS00084814
smiles: N[C@@H](CCCNC(=N)N)C(=O)O.OC(=O)CCC(=O)C(=O)O
inchi:
InChI=1/C6H14N4O2.C5H6O5/c7-4(5(11)12)2-1-3-10-6(8)9;6-3(5(9)10)1-2-4(7)8/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);1-2H2,(H,7,8)(H,9,10)


name: Triethoxyoxovanadium
cas: 1686-22-2
formula: C6H15O4V
inchikey: IOHMVQGDVUCILM-UHFFFAOYSA-N
norman_susdat_id: NS00081834
smiles: CCO[V](=O)(OCC)OCC
inchi:
InChI=1/3C2H5O.O.V/c3*1-2-3;;/h3*2H2,1H3;;/q3*-1;;+3/rC6H15O4V/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3


name: Oxotripropoxyvanadium
cas: 1686-23-3
formula: C9H21O4V
inchikey: QZCRZRGXAVPBNP-UHFFFAOYSA-N
norman_susdat_id: NS00081876
smiles: CCCO[V](=O)(OCCC)OCCC
inchi:
InChI=1/3C3H7O.O.V/c3*1-2-3-4;;/h3*2-3H2,1H3;;/q3*-1;;+3/rC9H21O4V/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-9H2,1-3H3


name: Conivaptan
cas: 168626-94-6
chebiid: CHEBI:681850
dtxsid: DTXSID80175220
formula: C32H26N4O2
inchikey: IKENVDNFQMCRTR-UHFFFAOYSA-N
norman_susdat_id: NS00070666
pubchem_cid: 151171
smiles: Cc1nc2c([nH]1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC2
inchi:
InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37)


name: 5-(Hexadecyl((1-hydroxy-2-naphthyl)carbonyl)amino)isophthalic acid
cas: 16868-55-6
chemspiderid: 77219
dtxsid: DTXSID80168591
formula: C35H45N1O6
inchikey: BDMSVJPUZFZQNO-UHFFFAOYSA-N
norman_susdat_id: NS00025535
pubchem_cid: 85619
smiles: CCCCCCCCCCCCCCCCN(C(=O)c1ccc2ccccc2c1O)c1cc(cc(c1)C(=O)O)C(=O)O
inchi:
InChI=1S/C35H45NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-36(29-24-27(34(39)40)23-28(25-29)35(41)42)33(38)31-21-20-26-18-15-16-19-30(26)32(31)37/h15-16,18-21,23-25,37H,2-14,17,22H2,1H3,(H,39,40)(H,41,42)


name: Ezatiostat
cas: 168682-53-9
dtxsid: DTXSID40168592
formula: C27H35N3O6S
inchikey: GWEJFLVSOGNLSS-WPFOTENUSA-N
norman_susdat_id: NS00072776
pubchem_cid: 5310939
smiles: CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1
inchi:
InChI=1S/C27H35N3O6S/c1-3-35-26(33)21(28)15-16-23(31)29-22(18-37-17-19-11-7-5-8-12-19)25(32)30-24(27(34)36-4-2)20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18,28H2,1-2H3,(H,29,31)(H,30,32)/t21-,22-,24+/m0/s1


cas: 168689-49-4
chemspiderid: 8093209
dtxsid: DTXSID50432756
formula: C35H53Cl1N2O7
inchikey: AXHHFGVVBVHHPY-UHFFFAOYSA-N
norman_susdat_id: NS00003667
pubchem_cid: 9917562
smiles: CCCCCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(N2C(=O)OC(C)(C)C2=O)C(=O)C(C)(C)C)c1
name:
Hexadecyl 4-chloro-3-{[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino}benzoate

inchi:
InChI=1S/C35H53ClN2O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-44-31(41)25-21-22-26(36)27(24-25)37-30(40)28(29(39)34(2,3)4)38-32(42)35(5,6)45-33(38)43/h21-22,24,28H,7-20,23H2,1-6H3,(H,37,40)


name: Ethanone, 1,1'-[methylenebis(4,5,6-trihydroxy-3,1-phenylene)]bis-
cas: 168766-34-5
dtxsid: DTXSID60897418
formula: C17H16O8
inchikey: DSAUCRKFFBMTMD-UHFFFAOYSA-N
norman_susdat_id: NS00093682
smiles: CC(=O)C1=C(O)C(O)=C(O)C(CC2=CC(C(C)=O)=C(O)C(O)=C2O)=C1
inchi:
InChI=1S/C17H16O8/c1-6(18)10-4-8(12(20)16(24)14(10)22)3-9-5-11(7(2)19)15(23)17(25)13(9)21/h4-5,20-25H,3H2,1-2H3


cas: 1687740-67-5
dtxsid: DTXSID60897655
norman_susdat_id: NS00111190
name:
Ethanesulfonyl fluoride, 1,1,2,2-tetrafluoro-2-[(1,2,2-trifluoroethenyl)oxy]-, polymer with 1,1,2,2-tetrafluoroethene, hydrolyzed, lithium salts


name: N-[(benzyloxy)carbonyl]-O-(tert-butyl)-L-tyrosine, compound with dicyclohexylamine (1:1)
cas: 16879-90-6
dtxsid: DTXSID00937549
formula: C21H25NO5
inchikey: FDNJRKLIHBJXIR-FERBBOLQSA-N
norman_susdat_id: NS00051864
pubchem_cid: 2802359
smiles: O=C(OCC=1C=CC=CC1)NC(C(=O)O)CC2=CC=C(OC(C)(C)C)C=C2.N(C1CCCCC1)C2CCCCC2
inchi:
InChI=1/C21H25NO5.C12H23N/c1-21(2,3)27-17-11-9-15(10-12-17)13-18(19(23)24)22-20(25)26-14-16-7-5-4-6-8-16;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-12,18H,13-14H2,1-3H3,(H,22,25)(H,23,24);11-13H,1-10H2


name: 1-benzyl 2-(tert-butyl) (S)-pyrrolidine-1,2-dicarboxylate
cas: 16881-39-3
dtxsid: DTXSID30937552
formula: C17H23NO4
inchikey: OULMZZGGALAOLR-AWEZNQCLSA-N
norman_susdat_id: NS00051865
pubchem_cid: 7019799
smiles: O=C(OCC=1C=CC=CC1)N2CCCC2C(=O)OC(C)(C)C
inchi:
InChI=1/C17H23NO4/c1-17(2,3)22-15(19)14-10-7-11-18(14)16(20)21-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3


name: N2-benzyl tert-butyl N2-carboxy-L-(2-aminoglutaramate
cas: 16881-42-8
dtxsid: DTXSID90937553
formula: C17H24N2O5
inchikey: UCFPQVRNAZMYMC-UHFFFAOYSA-N
norman_susdat_id: NS00051509
pubchem_cid: 86086
smiles: O=C(OCC=1C=CC=CC1)NC(C(=O)OC(C)(C)C)CCC(=O)N
inchi:
InChI=1/C17H24N2O5/c1-17(2,3)24-15(21)13(9-10-14(18)20)19-16(22)23-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H2,18,20)(H,19,22)


name: Sutezolid
cas: 168828-58-8
dtxsid: DTXSID20168611
formula: C16H20FN3O3S
inchikey: FNDDDNOJWPQCBZ-ZDUSSCGKSA-N
norman_susdat_id: NS00069252
pubchem_cid: 465951
smiles: CC(=O)NC[C@H]1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1
inchi:
InChI=1S/C16H20FN3O3S/c1-11(21)18-9-13-10-20(16(22)23-13)12-2-3-15(14(17)8-12)19-4-6-24-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1


cas: 16883-83-3
chemspiderid: 26162
dtxsid: DTXSID4027785
formula: C27H34O6
inchikey: HPZSSCRWFLKGOG-UHFFFAOYSA-N
norman_susdat_id: NS00002305
pubchem_cid: 28124
smiles: CC(C)C(OC(=O)c1ccccc1C(=O)OCc1ccccc1)C(C)(C)COC(=O)C(C)C
name:
1,2-Benzenedicarboxylic acid, 2,2-dimethyl-1-(1-methylethyl)-3-(2-methyl-1-oxopropoxy)propyl phenylmethyl ester

inchi:
InChI=1S/C27H34O6/c1-18(2)23(27(5,6)17-32-24(28)19(3)4)33-26(30)22-15-11-10-14-21(22)25(29)31-16-20-12-8-7-9-13-20/h7-15,18-19,23H,16-17H2,1-6H3


name: Desmethylsibutramine
cas: 168835-59-4
chemspiderid: 8374698
formula: C16H24Cl1N1
inchikey: PLXKZKLXYHLWHR-UHFFFAOYSA-N
norman_susdat_id: NS00006870
pubchem_cid: 10199199
smiles: CNC(CC(C)C)C1(CCC1)c1ccc(Cl)cc1
inchi:
InChI=1S/C16H24ClN/c1-12(2)11-15(18-3)16(9-4-10-16)13-5-7-14(17)8-6-13/h5-8,12,15,18H,4,9-11H2,1-3H3


name: 2-({4-[(2-Cyanoethyl)(ethyl)amino]phenyl}diazenyl)-5-nitrobenzonitrile
cas: 16889-10-4
chemspiderid: 77227
dtxsid: DTXSID5044601
formula: C18H16N6O2
inchikey: QEORVDCGZONWCJ-UHFFFAOYSA-N
norman_susdat_id: NS00020158
pubchem_cid: 85627
smiles: CCN(CCC#N)c1ccc(cc1)N=Nc1ccc(cc1C#N)[N+](=O)[O-]
inchi:
InChI=1S/C18H16N6O2/c1-2-23(11-3-10-19)16-6-4-15(5-7-16)21-22-18-9-8-17(24(25)26)12-14(18)13-20/h4-9,12H,2-3,11H2,1H3/b22-21+


name: Octadecanamide, N-[2-(diethylamino)ethyl]-
cas: 16889-14-8
chemspiderid: 22523
dtxsid: DTXSID9066128
formula: C24H50N2O1
inchikey: KKBOOQDFOWZSDC-UHFFFAOYSA-N
norman_susdat_id: NS00014108
pubchem_cid: 24091
smiles: CCCCCCCCCCCCCCCCCC(=O)NCC[NH+](CC)CC.O[P](O)([O-])=O
inchi:
InChI=1S/C24H50N2O.H3O4P/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26(5-2)6-3;1-5(2,3)4/h4-23H2,1-3H3,(H,25,27);(H3,1,2,3,4)


name: AG-E-18177
cas: 168900-02-5
chemspiderid: 3238633
dtxsid: DTXSID20398592
formula: C14H7Cl2F1N2O2
inchikey: WSABVXQKFNLRDA-UHFFFAOYSA-N
norman_susdat_id: NS00006335
pubchem_cid: 4021277
smiles: Fc1ccc2[nH]c(=O)n(-c3ccc(Cl)cc3Cl)c(=O)c2c1
inchi:
InChI=1S/C14H7Cl2FN2O2/c15-7-1-4-12(10(16)5-7)19-13(20)9-6-8(17)2-3-11(9)18-14(19)21/h1-6H,(H,18,21)


name: Roridin E
cas: 16891-85-3
chemspiderid: 10210055
formula: C29H38O8
inchikey: KEEQQEKLEZRLDS-KPRMNFFUSA-N
norman_susdat_id: NS00011683
pubchem_cid: 21590555
inchi:
InChI=1S/C29H38O8/c1-18-9-11-28-16-34-26(32)14-19(2)10-12-33-21(20(3)30)7-5-6-8-25(31)37-22-15-24(36-23(28)13-18)29(17-35-29)27(22,28)4/h5-8,13-14,20-24,30H,9-12,15-17H2,1-4H3/b7-5+,8-6-,19-14+/t20-,21-,22-,23-,24-,27-,28-,29?/m1/s1

smiles:
CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCO[C@H](/C=C/C=CC(=O)O[C@H]4[C@]3(C5(CO5)[C@@H](C4)O2)C)[C@@H](C)O)C


name: 5-[(4-methylphenyl)sulfanyl]quinazoline-2,4-diamine
cas: 168910-32-5
dtxsid: DTXSID80332215
formula: C15H14N4S
inchikey: UOJFGEAPSYQDIP-UHFFFAOYSA-N
norman_susdat_id: NS00068244
pubchem_cid: 446245
smiles: Cc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
inchi:
InChI=1S/C15H14N4S/c1-9-5-7-10(8-6-9)20-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)


cas: 16893-48-4
dtxsid: DTXSID80884941
formula: C25H18Cl3N9O10S3
inchikey: SDNMRBNQFIJFSV-UHFFFAOYSA-N
norman_susdat_id: NS00051527
pubchem_cid: 86090
name:
4-[[4-chloro-6-[(4-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-[[1-(2,5-dichloro-4-sulphophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]azo]benzenesulphonic acid

inchi:
InChI=1/C25H18Cl3N9O10S3/c1-11-21(22(38)37(36-11)18-9-16(27)20(10-15(18)26)50(45,46)47)35-34-17-8-13(4-7-19(17)49(42,43)44)30-25-32-23(28)31-24(33-25)29-12-2-5-14(6-3-12)48(39,40)41/h2-10,21H,1H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,29,30,31,32,33)

smiles:
O=C1N(N=C(C)C1N=NC2=CC(=CC=C2S(=O)(=O)O)NC=3N=C(Cl)N=C(N3)NC4=CC=C(C=C4)S(=O)(=O)O)C5=CC(Cl)=C(C=C5Cl)S(=O)(=O)O


cas: 16893-49-5
dtxsid: DTXSID4066129
formula: C19H14ClN7O10S3
inchikey: NURBNRFNNUIGIY-UHFFFAOYSA-N
norman_susdat_id: NS00051997
pubchem_cid: 85630
smiles: O=S(=O)(O)C1=CC=2C=C(C(N=NC=3C=CC=CC3S(=O)(=O)O)=C(O)C2C(=C1)NC=4N=C(Cl)N=C(N4)N)S(=O)(=O)O
name:
2,7-Naphthalenedisulfonic acid, 5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-sulfophenyl)azo]-

inchi:
InChI=1/C19H14ClN7O10S3/c20-17-23-18(21)25-19(24-17)22-11-7-9(38(29,30)31)5-8-6-13(40(35,36)37)15(16(28)14(8)11)27-26-10-3-1-2-4-12(10)39(32,33)34/h1-7,28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H3,21,22,23,24,25)


name: C.I. Direct Black 122
cas: 16894-32-9
chemspiderid: 17287930
dtxsid: DTXSID3066130
formula: C58H41N15O24S4
inchikey: SSYZQXVEUDAUOJ-UHFFFAOYSA-N
norman_susdat_id: NS00021034
pubchem_cid: 16131220
inchi:
InChI=1S/C58H41N15O24S4/c1-97-40-19-26(65-72-51-44(101(94,95)96)21-30-28(54(51)77)7-9-35(60)48(30)69-63-25-5-13-39(75)33(18-25)58(83)84)3-11-37(40)67-73-52-42(99(88,89)90)15-22-14-41(98(85,86)87)49(46(61)45(22)55(52)78)70-66-36-10-2-23(16-31(36)56(79)80)64-71-50-43(100(91,92)93)20-29-27(53(50)76)6-8-34(59)47(29)68-62-24-4-12-38(74)32(17-24)57(81)82/h2-21,74-78H,59-61H2,1H3,(H,79,80)(H,81,82)(H,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)/b68-62?,69-63+,70-66+,71-64+,72-65+,73-67+

smiles:
COc1cc(ccc1N=Nc1c(O)c2c(N)c(N=Nc3ccc(cc3C(=O)O)N=Nc3c(cc4c(ccc(N)c4N=Nc4ccc(O)c(c4)C(=O)O)c3O)S(=O)(=O)O)c(cc2cc1S(=O)(=O)O)S(=O)(=O)O)N=Nc1c(cc2c(ccc(N)c2N=Nc2ccc(O)c(c2)C(=O)O)c1O)S(=O)(=O)O


name: 3,7-dimethylocta-2,6-dienyl 5,9,13-trimethyltetradeca-4,8,12-enoate
cas: 16898-88-7
formula: C27H44O2
inchikey: ZPACYDRSPFRDHO-UHFFFAOYSA-N
norman_susdat_id: NS00085210
smiles: CC(=CCCC(=CCCC(=CCCC(=O)OCC=C(C)CCC=C(C)C)C)C)C
inchi:
InChI=1/C27H44O2/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-19-27(28)29-21-20-26(7)15-9-13-23(3)4/h12-13,16,18,20H,8-11,14-15,17,19,21H2,1-7H3


name: N-Ethyl-N-(2-hydroxyethyl)perfluorooctanesulfonamide
cas: 1691-99-2
chemspiderid: 66919
dtxsid: DTXSID6027426
formula: C12H10F17N1O3S1
inchikey: HUFHNYZNTFSKCT-UHFFFAOYSA-N
norman_susdat_id: NS00011323
pubchem_cid: 74322
smiles: C(N([S](C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(=O)=O)CC)CO
inchi:
InChI=1S/C12H10F17NO3S/c1-2-30(3-4-31)34(32,33)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h31H,2-4H2,1H3


name: Nifursol
cas: 16915-70-1
chebiid: CHEBI:172596
chemspiderid: 26177
dtxsid: DTXSID0046226
formula: C12H7N5O9
inchikey: XXUXXCZCUGIGPP-WLRTZDKTSA-N
norman_susdat_id: NS00025551
pubchem_cid: 9570327
smiles: Oc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)N/N=C/c1ccc(o1)[N+](=O)[O-]
inchi:
InChI=1S/C12H7N5O9/c18-11-8(3-6(15(20)21)4-9(11)16(22)23)12(19)14-13-5-7-1-2-10(26-7)17(24)25/h1-5,18H,(H,14,19)/b13-5+


name: Cingestol
cas: 16915-71-2
chemspiderid: 10128646
dtxsid: DTXSID70168666
formula: C20H28O1
inchikey: HSYWFJBHXIUUCZ-XGXHKTLJSA-N
norman_susdat_id: NS00025552
pubchem_cid: 11954351
smiles: CC12CC[C@H]3C(CC=C4CCCCC34)[C@@H]1CCC2(O)C#C
inchi:
InChI=1S/C20H28O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h1,8,15-18,21H,4-7,9-13H2,2H3/t15-,16-,17+,18+,19+,20+/m1/s1


name: Bolenol
cas: 16915-78-9
formula: C20H32O
inchikey: VGXLQFPZGUQVQW-JBKQDOAHSA-N
norman_susdat_id: NS00052022
pubchem_cid: 20055427
smiles: OC1(CC)CCC2C3CC=C4CCCCC4C3CCC21C
inchi:
InChI=1/C20H32O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h8,15-18,21H,3-7,9-13H2,1-2H3


name: 2,3-dihydro-2-phenyl-4-benzopyrone (2,3-dihydro-2-phenyl-4H-1-benzopyran-4-ylidene)hydrazone
cas: 1692-45-1
formula: C30H24N2O2
inchikey: YRRHIUDRTJZIPK-UHFFFAOYSA-N
norman_susdat_id: NS00046131
pubchem_cid: 102673
smiles: N(N=C1C=2C=CC=CC2OC(C=3C=CC=CC3)C1)=C4C=5C=CC=CC5OC(C=6C=CC=CC6)C4
inchi:
InChI=1/C30H24N2O2/c1-3-11-21(12-4-1)29-19-25(23-15-7-9-17-27(23)33-29)31-32-26-20-30(22-13-5-2-6-14-22)34-28-18-10-8-16-24(26)28/h1-18,29-30H,19-20H2


name: 6a-fluoro-17,21-dihydroxy-16a-methylpregn-4-ene-3,20-dione 21-acetate
cas: 1692-75-7
formula: C24H33FO5
inchikey: VNSZSSZJPJYIIB-KYEHWGLXSA-N
norman_susdat_id: NS00046740
pubchem_cid: 93481670
smiles: O=C(OCC(=O)C1(O)C(C)CC2C3CC(F)C4=CC(=O)CCC4(C)C3CCC21C)C
inchi:
InChI=1/C24H33FO5/c1-13-9-18-16-11-20(25)19-10-15(27)5-7-22(19,3)17(16)6-8-23(18,4)24(13,29)21(28)12-30-14(2)26/h10,13,16-18,20,29H,5-9,11-12H2,1-4H3


name: 3-(Tridecafluorohexyl)oxan-2-ol
cas: 169213-94-9
dtxsid: DTXSID70896018
formula: C11H9F13O2
inchikey: YEMOXYUOUXISBX-UHFFFAOYSA-N
norman_susdat_id: NS00111446
smiles: OC1OCCCC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1/C11H9F13O2/c12-6(13,4-2-1-3-26-5(4)25)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h4-5,25H,1-3H2


name: 3-(Heptadecafluorooctyl)oxan-2-ol
cas: 169213-95-0
dtxsid: DTXSID00896046
formula: C13H9F17O2
inchikey: HEUFZSZJOXKACQ-UHFFFAOYSA-N
norman_susdat_id: NS00109020
smiles: OC1OCCCC1C(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=1/C13H9F17O2/c14-6(15,4-2-1-3-32-5(4)31)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h4-5,31H,1-3H2


name: Ethyl 4-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoate
cas: 16926-70-8
dtxsid: DTXSID20884945
formula: C19H18N4O3
inchikey: JBMWOJWZSMCBJJ-UHFFFAOYSA-N
norman_susdat_id: NS00053709
pubchem_cid: 28148
smiles: O=C(OCC)C1=CC=C(N=NC2C(=O)N(N=C2C)C=3C=CC=CC3)C=C1
inchi:
InChI=1/C19H18N4O3/c1-3-26-19(25)14-9-11-15(12-10-14)20-21-17-13(2)22-23(18(17)24)16-7-5-4-6-8-16/h4-12,17H,3H2,1-2H3


name: 4-Amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzene-1-sulfonamide
cas: 169280-56-2
chemspiderid: 8064464
dtxsid: DTXSID40432427
formula: C20H29N3O3S1
inchikey: NUMJNKDUHFCFJO-VQTJNVASSA-N
norman_susdat_id: NS00020391
pubchem_cid: 9888792
smiles: CC(C)CN(C[C@@H](O)[C@@H](N)CC1=CC=CC=C1)S(=O)(=O)C1=CC=C(N)C=C1
inchi:
InChI=1S/C20H29N3O3S/c1-15(2)13-23(27(25,26)18-10-8-17(21)9-11-18)14-20(24)19(22)12-16-6-4-3-5-7-16/h3-11,15,19-20,24H,12-14,21-22H2,1-2H3/t19-,20+/m0/s1


cas: 169289-58-1
dtxsid: DTXSID00377688
formula: C8H3F13O5
inchi: InChI=1S/C8H3F13O5/c1-23-2(22)3(9,10)24-4(11,12)5(13,14)25-6(15,16)7(17,18)26-8(19,20)21/h1H3
inchikey: USFGKFMVGHXGNG-UHFFFAOYSA-N
norman_susdat_id: NS00108787
smiles: COC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F
name:
Methyl difluoro{1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy}acetate


name: 4-[5-(Heptafluoropropyl)-1H-1,2,4-triazol-3-yl]aniline
cas: 1692915-43-7
dtxsid: DTXSID20896104
formula: C11H7F7N4
inchikey: XVRXVWFWFXRWSP-UHFFFAOYSA-N
norman_susdat_id: NS00109732
smiles: Nc1ccc(cc1)-c1nNc(n1)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C11H7F7N4/c12-9(13,10(14,15)11(16,17)18)8-20-7(21-22-8)5-1-3-6(19)4-2-5/h1-4H,19H2,(H,20,21,22)


name: 2,2,4,4,6,6-hexamethyl-8,8-diphenylcyclotetrasiloxane
cas: 1693-44-3
dtxsid: DTXSID60168690
formula: C18H28O4Si4
inchikey: BOIFXPDTOHPTOD-UHFFFAOYSA-N
norman_susdat_id: NS00045452
pubchem_cid: 74326
smiles: O1[Si](O[Si](O[Si](O[Si]1(C)C)(C)C)(C)C)(C=2C=CC=CC2)C=3C=CC=CC3
inchi:
InChI=1/C18H28O4Si4/c1-23(2)19-24(3,4)21-26(22-25(5,6)20-23,17-13-9-7-10-14-17)18-15-11-8-12-16-18/h7-16H,1-6H3


name: 3-ß,21-dihydroxypregn-5-en-20-one di(acetate)
cas: 1693-63-6
dtxsid: DTXSID90937619
formula: C25H36O5
inchikey: UVOTXHBDYFWIBF-YLCICSEWSA-N
norman_susdat_id: NS00046132
pubchem_cid: 99488
smiles: O=C(OCC(=O)C1CCC2C3CC=C4CC(OC(=O)C)CCC4(C)C3CCC12C)C
inchi:
InChI=1/C25H36O5/c1-15(26)29-14-23(28)22-8-7-20-19-6-5-17-13-18(30-16(2)27)9-11-24(17,3)21(19)10-12-25(20,22)4/h5,18-22H,6-14H2,1-4H3


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluorotridecane
cas: 169331-74-2
dtxsid: DTXSID80895234
formula: C13H13F15
inchikey: IOYBNVFBNAHBMT-UHFFFAOYSA-N
norman_susdat_id: NS00111716
smiles: CCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C13H13F15/c1-2-3-4-5-6-7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h2-6H2,1H3


cas: 1694-09-3
dtxsid: DTXSID7021441
formula: C39H42N3O6S2
inchikey: AXMCIYLNKNGNOT-UHFFFAOYSA-M
norman_susdat_id: NS00046133
pubchem_cid: 5284479
name:
[4-[[4-(dimethylamino)phenyl][4-[ethyl(3-sulphonatobenzyl)amino]phenyl]methylene]cyclohexa-2,5-dien-1-ylidene](ethyl)(3-sulphonatobenzyl)ammonium, sodium salt

inchi:
InChI=1/C39H41N3O6S2.Na/c1-5-41(27-29-9-7-11-37(25-29)49(43,44)45)35-21-15-32(16-22-35)39(31-13-19-34(20-14-31)40(3)4)33-17-23-36(24-18-33)42(6-2)28-30-10-8-12-38(26-30)50(46,47)48;/h7-26H,5-6,27-28H2,1-4H3,(H-,43,44,45,46,47,48);/q;+1/p-1

smiles:
[Na+].O=S(=O)([O-])C=1C=CC=C(C1)CN(C2=CC=C(C=C2)C(C3=CC=C(C=C3)N(C)C)=C4C=CC(C=C4)=[N+](CC5=CC=CC(=C5)S(=O)(=O)[O-])CC)CC


name: 2-Bromo-N-(4-bromo-2-(pyridin-2-ylcarbonyl)phenyl)acetamide
cas: 1694-64-0
chemspiderid: 66926
dtxsid: DTXSID30168708
formula: C14H10Br2N2O2
inchikey: UVLXUZHEDUOEQB-UHFFFAOYSA-N
norman_susdat_id: NS00025559
pubchem_cid: 74329
smiles: BrCC(=O)Nc1ccc(Br)cc1C(=O)c1ncccc1
inchi:
InChI=1S/C14H10Br2N2O2/c15-8-13(19)18-11-5-4-9(16)7-10(11)14(20)12-3-1-2-6-17-12/h1-7H,8H2,(H,18,19)


name: N,O-bis(2,4-dinitrophenyl)-L-tyrosine
cas: 1694-93-5
dtxsid: DTXSID50937630
formula: C21H19N5O11
inchikey: XLKWITSYWZVKMC-KRWDZBQOSA-N
norman_susdat_id: NS00046134
pubchem_cid: 21117756
smiles: O=C(O)C(NC1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CC2=CC=C(OC3=CC=C(C=C3[N+](=O)[O-])[N+](=O)[O-])C=C2
inchi:
InChI=1/C21H15N5O11/c27-21(28)17(22-16-7-3-13(23(29)30)10-18(16)25(33)34)9-12-1-5-15(6-2-12)37-20-8-4-14(24(31)32)11-19(20)26(35)36/h1-8,10-11,17,22H,9H2,(H,27,28)


name: N-(2,4-dinitrophenyl)-L-valine
cas: 1694-97-9
dtxsid: DTXSID00874203
formula: C11H15N3O6
inchikey: AYLCDVYHZOZQKM-JTQLQIEISA-N
norman_susdat_id: NS00045465
pubchem_cid: 96810
smiles: O=C(O)C(NC1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(C)C
inchi:
InChI=1/C11H13N3O6/c1-6(2)10(11(15)16)12-8-4-3-7(13(17)18)5-9(8)14(19)20/h3-6,10,12H,1-2H3,(H,15,16)


name: Glucagon
cas: 16941-32-5
chebiid: CHEBI:5391
inchikey: MASNOZXLGMXCHN-ZLPAWPGGSA-N
norman_susdat_id: NS00078784
smiles:
[H]/N=C(N)/NCCC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](CCCN/C(=N/[H])/N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccc(cc4)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc5ccc(cc5)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc6ccccc6)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc7cnc[nH]7)N


name: N-[(tert-butoxy)carbonyl]-L-tyrosine, compound with dicyclohexylamine (1:1)
cas: 16944-14-2
formula: C14H19NO5.C12H23N
inchikey: WLFHJXZLIRDBRG-MERQFXBCSA-N
norman_susdat_id: NS00087120
smiles: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.C2CCC(CC2)NC3CCCCC3
inchi:
InChI=1/C14H19NO5.C12H23N/c1-14(2,3)20-13(19)15-11(12(17)18)8-9-4-6-10(16)7-5-9;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18);11-13H,1-10H2


name: N-[(tert-butoxy)carbonyl]-L-valine, compound with dicyclohexylamine (1:1)
cas: 16944-17-5
formula: C12H23N.C10H19NO4
inchikey: ZXQUVHMSZOXTOI-ZLTKDMPESA-N
norman_susdat_id: NS00087628
smiles: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.C1CCC(CC1)NC2CCCCC2
inchi:
InChI=1/C12H23N.C10H19NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h11-13H,1-10H2;6-7H,1-5H3,(H,11,14)(H,12,13)


name: N-(tert-butoxycarbonyl)-L-isoleucine, compound with dicyclohexylamine (1:1)
cas: 16948-00-8
formula: C12H23N.C11H21NO4
inchikey: NCLUKCZVJYNXBY-ZZTIAJOGSA-N
norman_susdat_id: NS00087640
smiles: CCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.C1CCC(CC1)NC2CCCCC2
inchi:
InChI=1/C12H23N.C11H21NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5/h11-13H,1-10H2;7-8H,6H2,1-5H3,(H,12,15)(H,13,14)


name: N6-[(benzyloxy)carbonyl]-N2-[(tert-butoxy)carbonyl]-L-lysine, compound with dicyclohexylamine (1:1)
cas: 16948-04-2
formula: C19H28N2O6.C12H23N
inchikey: BQERJWRZLXZNIO-RSAXXLAASA-N
norman_susdat_id: NS00087072
smiles: CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O.C2CCC(CC2)NC3CCCCC3
inchi:
InChI=1/C19H28N2O6.C12H23N/c1-19(2,3)27-18(25)21-15(16(22)23)11-7-8-12-20-17(24)26-13-14-9-5-4-6-10-14;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23);11-13H,1-10H2


name: N-[(tert-butoxy)carbonyl]-L-alanine, compound with dicyclohexylamine (1:1)
cas: 16948-17-7
formula: C12H23N.C8H15NO4
inchikey: KTGJIYLTQWUHFQ-ZSCHJXSPSA-N
norman_susdat_id: NS00086683
smiles: C[C@H](NC(=O)OC(C)(C)C)C(=O)O.C1CCC(CC1)NC2CCCCC2
inchi:
InChI=1/C12H23N.C8H15NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5(6(10)11)9-7(12)13-8(2,3)4/h11-13H,1-10H2;5H,1-4H3,(H,9,12)(H,10,11)


name: p-nitrophenyl erythro-N-(tert-butoxycarbonyl)-L-isoleucinate
cas: 16948-38-2
dtxsid: DTXSID30937638
formula: C17H25N2O6
inchikey: RFSVHANJROIWPM-FZMZJTMJSA-N
norman_susdat_id: NS00054105
pubchem_cid: 7010530
smiles: O=C(OC(C)(C)C)NC(C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])C(C)CC
inchi:
InChI=1/C17H24N2O6/c1-6-11(2)14(18-16(21)25-17(3,4)5)15(20)24-13-9-7-12(8-10-13)19(22)23/h7-11,14H,6H2,1-5H3,(H,18,21)


name: DL-2-(2,4-dinitroanilino)-4-(methylsulphinyl)butyric acid
cas: 1695-02-9
dtxsid: DTXSID00937640
formula: C11H15N3O7S
inchikey: FTOHDWRUZIRPDU-UHFFFAOYSA-N
norman_susdat_id: NS00046135
pubchem_cid: 102676
smiles: O=C(O)C(NC1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CCS(=O)C
inchi:
InChI=1/C11H13N3O7S/c1-22(21)5-4-9(11(15)16)12-8-3-2-7(13(17)18)6-10(8)14(19)20/h2-3,6,9,12H,4-5H2,1H3,(H,15,16)


name: Spectinomycin
cas: 1695-77-8
chemspiderid: 21240858
dtxsid: DTXSID9023592
formula: C14H24N2O7
inchikey: UNFWWIHTNXNPBV-UHFFFAOYSA-N
norman_susdat_id: NS00001800
pubchem_cid: 2021
smiles: CNC1C(O)C(NC)C2OC3(O)C(OC(C)CC3=O)OC2C1O
inchi:
InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3


name: Hexadecanoic acid, octyl ester
cas: 16958-85-3
chebiid: CHEBI:84059
chemspiderid: 56584
dtxsid: DTXSID8066137
formula: C24H48O2
inchikey: OQILCOQZDHPEAZ-UHFFFAOYSA-N
norman_susdat_id: NS00025563
pubchem_cid: 85651
smiles: CCCCCCCCCCCCCCCC(=O)OCCCCCCCC
inchi:
InChI=1S/C24H48O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24(25)26-23-21-19-10-8-6-4-2/h3-23H2,1-2H3


name: Hexanedioic acid, ditridecyl ester
cas: 16958-92-2
chemspiderid: 77248
dtxsid: DTXSID9027786
formula: C32H62O4
inchikey: LZJUZSYHFSVIGJ-UHFFFAOYSA-N
norman_susdat_id: NS00013647
pubchem_cid: 85653
smiles: CCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCCCC
inchi:
InChI=1S/C32H62O4/c1-3-5-7-9-11-13-15-17-19-21-25-29-35-31(33)27-23-24-28-32(34)36-30-26-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3


name: Deracoxib
cas: 169590-41-4
chebiid: CHEBI:73032
chemspiderid: 2319853
dtxsid: DTXSID4045975
formula: C17H14F3N3O3S1
inchikey: WAZQAZKAZLXFMK-UHFFFAOYSA-N
norman_susdat_id: NS00040614
pubchem_cid: 3058754
smiles: COc1ccc(cc1F)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)F
inchi:
InChI=1S/C17H14F3N3O3S/c1-26-16-7-2-10(8-13(16)18)15-9-14(17(19)20)22-23(15)11-3-5-12(6-4-11)27(21,24)25/h2-9,17H,1H3,(H2,21,24,25)


name: Celecoxib
cas: 169590-42-5
chebiid: CHEBI:41423
chemspiderid: 2562
dtxsid: DTXSID0022777
formula: C17H14F3N3O2S1
inchikey: RZEKVGVHFLEQIL-UHFFFAOYSA-N
norman_susdat_id: NS00002556
pubchem_cid: 2662
smiles: Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
inchi:
InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)


name: Dodecyl 5-methyl-8-quinolyl sulphate
cas: 1696-81-7
dtxsid: DTXSID50937650
formula: C22H33NO4S
inchikey: NJSZNNCKAINTGE-UHFFFAOYSA-N
norman_susdat_id: NS00046875
pubchem_cid: 74332
smiles: O=S(=O)(OC=1C=CC(=C2C=CC=NC12)C)OCCCCCCCCCCCC
inchi:
InChI=1/C22H33NO4S/c1-3-4-5-6-7-8-9-10-11-12-18-26-28(24,25)27-21-16-15-19(2)20-14-13-17-23-22(20)21/h13-17H,3-12,18H2,1-2H3


name: Tris[4-(1-phenylethyl)phenyl] phosphate
cas: 16960-08-0
dtxsid: DTXSID10937651
formula: C42H39O4P
inchikey: LVNYEUXPFPQSNE-UHFFFAOYSA-N
norman_susdat_id: NS00054144
pubchem_cid: 519343
smiles: O=P(OC1=CC=C(C=C1)C(C=2C=CC=CC2)C)(OC3=CC=C(C=C3)C(C=4C=CC=CC4)C)OC5=CC=C(C=C5)C(C=6C=CC=CC6)C
inchi:
InChI=1/C42H39O4P/c1-31(34-13-7-4-8-14-34)37-19-25-40(26-20-37)44-47(43,45-41-27-21-38(22-28-41)32(2)35-15-9-5-10-16-35)46-42-29-23-39(24-30-42)33(3)36-17-11-6-12-18-36/h4-33H,1-3H3


name: Cosyntropin
cas: 16960-16-0
chemspiderid: 17286430
formula: C136H210N40O31S1
inchikey: ZOEFCCMDUURGSE-CQVUSSRSSA-N
norman_susdat_id: NS00001897
pubchem_cid: 73952237
inchi:
InChI=1S/C136H210N40O31S/c1-75(2)109(127(200)154-71-106(181)156-88(31-13-17-52-137)114(187)158-89(32-14-18-53-138)115(188)159-91(35-21-56-149-134(142)143)116(189)164-96(37-23-58-151-136(146)147)131(204)175-60-25-39-104(175)126(199)173-111(77(5)6)128(201)163-90(33-15-19-54-139)120(193)171-110(76(3)4)129(202)169-101(65-80-43-47-84(180)48-44-80)132(205)176-61-26-40-105(176)133(206)207)172-125(198)103-38-24-59-174(103)130(203)95(34-16-20-55-140)157-107(182)70-153-113(186)99(66-81-68-152-87-30-12-11-29-85(81)87)167-117(190)92(36-22-57-150-135(144)145)160-121(194)98(63-78-27-9-8-10-28-78)166-123(196)100(67-82-69-148-74-155-82)168-118(191)93(49-50-108(183)184)161-119(192)94(51-62-208-7)162-124(197)102(73-178)170-122(195)97(165-112(185)86(141)72-177)64-79-41-45-83(179)46-42-79/h8-12,27-30,41-48,68-69,74-77,86,88-105,109-111,152,177-180H,13-26,31-40,49-67,70-73,137-141H2,1-7H3,(H,148,155)(H,153,186)(H,154,200)(H,156,181)(H,157,182)(H,158,187)(H,159,188)(H,160,194)(H,161,192)(H,162,197)(H,163,201)(H,164,189)(H,165,185)(H,166,196)(H,167,190)(H,168,191)(H,169,202)(H,170,195)(H,171,193)(H,172,198)(H,173,199)(H,183,184)(H,206,207)(H4,142,143,149)(H4,144,145,150)(H4,146,147,151)/t86?,88-,89-,90+,91-,92+,93+,94+,95+,96-,97+,98+,99+,100+,101+,102+,103+,104+,105+,109+,110+,111+/m1/s1

smiles:
CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C(N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(O)=O


name: Odoratone
cas: 16962-90-6
chemspiderid: 28424569
formula: C30H48O4
inchikey: QVEUBDDZMCFHNJ-UHFFFAOYNA-N
norman_susdat_id: NS00067869
pubchem_cid: 76311433
inchi:
InChI=1S/C30H48O4/c1-17(24-23(32)25(33)27(4,5)34-24)18-11-15-30(8)20-9-10-21-26(2,3)22(31)13-14-28(21,6)19(20)12-16-29(18,30)7/h9,17-19,21,23-25,32-33H,10-16H2,1-8H3/t17-,18+,19+,21+,23+,24-,25+,28-,29+,30-/m1/s1


name: N-benzyloxycarbonyl-O-tert-butyl-L-threonine, compound with dicyclohexylamine
cas: 16966-07-7
dtxsid: DTXSID60937661
formula: C16H23NO5
inchikey: STGGZKHUOOUVBV-IYWIJXFJSA-N
norman_susdat_id: NS00055043
pubchem_cid: 18531124
smiles: O=C(OCC=1C=CC=CC1)NC(C(=O)O)C(OC(C)(C)C)C.N(C1CCCCC1)C2CCCCC2
inchi:
InChI=1/C16H23NO5.C12H23N/c1-11(22-16(2,3)4)13(14(18)19)17-15(20)21-10-12-8-6-5-7-9-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5-9,11,13H,10H2,1-4H3,(H,17,20)(H,18,19);11-13H,1-10H2


name: N-[(benzyloxy)carbonyl]-3-(tert-butoxy)-L-alanine, compound with dicyclohexylamine (1:1)
cas: 16966-08-8
formula: C15H21NO5.C12H23N
inchikey: ICMWSONNKQDNLS-YDALLXLXSA-N
norman_susdat_id: NS00087667
smiles: CC(C)(C)OC[C@H](NC(=O)OCc1ccccc1)C(=O)O.C2CCC(CC2)NC3CCCCC3
inchi:
InChI=1/C15H21NO5.C12H23N/c1-15(2,3)21-10-12(13(17)18)16-14(19)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: Robalzotan
cas: 169758-66-1
dtxsid: DTXSID30168743
formula: C18H23FN2O2
inchikey: MQTUXRKNJYPMCG-CYBMUJFWSA-N
norman_susdat_id: NS00069258
pubchem_cid: 3055171
smiles: NC(=O)c1ccc(F)c2c1C[C@@H](N(C1CCC1)C1CCC1)CO2
inchi:
InChI=1S/C18H23FN2O2/c19-16-8-7-14(18(20)22)15-9-13(10-23-17(15)16)21(11-3-1-4-11)12-5-2-6-12/h7-8,11-13H,1-6,9-10H2,(H2,20,22)/t13-/m1/s1


name: Dexamethasone 21-(sodium 3-sulphobenzoate)
cas: 16978-57-7
formula: C29H33FO9S
inchikey: JWYVVXVZBRXMRN-UHFFFAOYSA-M
norman_susdat_id: NS00086743
smiles: CC12CC(O)C3(F)C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)COC(=O)c5cccc(c5)S(=O)(=O)O[Na]
inchi:
InChI=1/C28H31FO9S.Na/c1-25-10-8-18(30)13-17(25)6-7-21-20-9-11-27(34,26(20,2)14-22(31)28(21,25)29)23(32)15-38-24(33)16-4-3-5-19(12-16)39(35,36)37;/h3-5,8,10,12-13,20-22,31,34H,6-7,9,11,14-15H2,1-2H3,(H,35,36,37);/q;+1/p-1/rC28H30FNaO9S/c1-25-10-8-18(31)13-17(25)6-7-21-20-9-11-27(35,26(20,2)14-22(32)28(21,25)29)23(33)15-38-24(34)16-4-3-5-19(12-16)40(36,37)39-30/h3-5,8,10,12-13,20-22,32,35H,6-7,9,11,14-15H2,1-2H3


name: Sodium 9-octadecenyl sulphate
cas: 16979-51-4
formula: C18H36O4S.Na
inchikey: MWZFQMUXPSUDJQ-UHFFFAOYSA-M
norman_susdat_id: NS00087151
smiles: [Na+].[O-]S(=O)(=O)OCCCCCCCCC=CCCCCCCCC
inchi:
InChI=1/C18H36O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;/h9-10H,2-8,11-18H2,1H3,(H,19,20,21);/q;+1/p-1


name: 3,4-bis(benzyloxy)phenethylamine hydrochloride
cas: 1699-56-5
dtxsid: DTXSID90937710
formula: C22H23NO2
inchikey: KXIZXPRLNNDQKS-UHFFFAOYSA-N
norman_susdat_id: NS00048239
pubchem_cid: 423869
smiles: Cl.O(C1=CC=C(C=C1OCC=2C=CC=CC2)CCN)CC=3C=CC=CC3
inchi:
InChI=1/C22H23NO2.ClH/c23-14-13-18-11-12-21(24-16-19-7-3-1-4-8-19)22(15-18)25-17-20-9-5-2-6-10-20;/h1-12,15H,13-14,16-17,23H2;1H


name: 3,4-Bis(benzyloxy)benzyl alcohol
cas: 1699-58-7
chemspiderid: 66934
dtxsid: DTXSID30168768
formula: C21H20O3
inchikey: LADVXQNFPXBLDY-UHFFFAOYSA-N
norman_susdat_id: NS00025573
pubchem_cid: 74338
smiles: OCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
inchi:
InChI=1S/C21H20O3/c22-14-19-11-12-20(23-15-17-7-3-1-4-8-17)21(13-19)24-16-18-9-5-2-6-10-18/h1-13,22H,14-16H2


name: 3,5-Bis(benzyloxy)-alpha-chlorotoluene
cas: 1699-59-8
chemspiderid: 13537678
dtxsid: DTXSID90168769
formula: C21H19Cl1O2
inchikey: DDAGFZBQVSGXJN-UHFFFAOYSA-N
norman_susdat_id: NS00025574
pubchem_cid: 74339
smiles: ClCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
inchi:
InChI=1S/C21H19ClO2/c22-14-19-11-12-20(23-15-17-7-3-1-4-8-17)21(13-19)24-16-18-9-5-2-6-10-18/h1-13H,14-16H2


name: O-tert-butyl-N-[(2-nitrophenyl)thio]-L-serine, compound with dicyclohexylamine (1:1)
cas: 16990-60-6
dtxsid: DTXSID50937711
formula: C13H19N2O5S
inchikey: DLGVUMLMYSSGHH-FVGYRXGTSA-N
norman_susdat_id: NS00054191
pubchem_cid: 44150194
smiles: O=C(O)C(NSC=1C=CC=CC1[N+](=O)[O-])COC(C)(C)C.N(C1CCCCC1)C2CCCCC2
inchi:
InChI=1/C13H18N2O5S.C12H23N/c1-13(2,3)20-8-9(12(16)17)14-21-11-7-5-4-6-10(11)15(18)19;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-7,9,14H,8H2,1-3H3,(H,16,17);11-13H,1-10H2


name: Ruboxistaurin
cas: 169939-93-9
dtxsid: DTXSID00168775
formula: C28H28N4O3
inchikey: ZCBUQCWBWNUWSU-SFHVURJKSA-N
norman_susdat_id: NS00069260
pubchem_cid: 153999
smiles: CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
inchi:
InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1


name: Reserpine hydrochloride
cas: 16994-56-2
formula: C33H40N2O9.ClH
inchikey: ZYWIWGUMKCZKOO-BQTSRIDJSA-N
norman_susdat_id: NS00087114
inchi:
InChI=1/C33H40N2O9.ClH/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19;/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3;1H

smiles:
Cl.CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6


name: Bis(3-(perfluorooctyl)-2-hydroxypropyl) hydrogen phosphate
cas: 170004-70-3
dtxsid: DTXSID40893554
formula: C22H13F34O6P
inchikey: NJPNWBVASFWZAK-UHFFFAOYSA-N
norman_susdat_id: NS00110338
inchi:
InChI=1/C22H13F34O6P/c23-7(24,9(27,28)11(31,32)13(35,36)15(39,40)17(43,44)19(47,48)21(51,52)53)1-5(57)3-61-63(59,60)62-4-6(58)2-8(25,26)10(29,30)12(33,34)14(37,38)16(41,42)18(45,46)20(49,50)22(54,55)56/h5-6,57-58H,1-4H2,(H,59,60)

smiles:
OC(COP(O)(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(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: 17-hydroxy-3-methoxyestra-2,5(10)-diene-17-carbonitrile
cas: 17006-17-6
dtxsid: DTXSID20937728
formula: C20H27NO2
inchikey: MEEGGHJZTZFSBQ-WYGKVCCSSA-N
norman_susdat_id: NS00054139
pubchem_cid: 21116215
smiles: N#CC1(O)CCC2C3CCC4=C(CC=C(OC)C4)C3CCC21C
inchi:
InChI=1/C20H27NO2/c1-19-9-7-16-15-6-4-14(23-2)11-13(15)3-5-17(16)18(19)8-10-20(19,22)12-21/h4,16-18,22H,3,5-11H2,1-2H3


name: Inositol nicotinate
cas: 1700-87-7
chebiid: CHEBI:31699
formula: C42H30N6O12
inchikey: MFZCIDXOLLEMOO-GYSGTQPESA-N
norman_susdat_id: NS00082344
inchi:
InChI=1/C42H30N6O12/c49-37(25-7-1-13-43-19-25)55-31-32(56-38(50)26-8-2-14-44-20-26)34(58-40(52)28-10-4-16-46-22-28)36(60-42(54)30-12-6-18-48-24-30)35(59-41(53)29-11-5-17-47-23-29)33(31)57-39(51)27-9-3-15-45-21-27/h1-24,31-36H

smiles:
O=C(O[C@@H]1[C@H](OC(=O)c2cccnc2)[C@H](OC(=O)c3cccnc3)[C@@H](OC(=O)c4cccnc4)[C@H](OC(=O)c5cccnc5)[C@H]1OC(=O)c6cccnc6)c7cccnc7


name: O-Acetyljervine
cas: 17009-03-9
chemspiderid: 167608
formula: C29H41NO4
inchikey: JZUCJYFWBDCEME-CXKDDGKJSA-N
norman_susdat_id: NS00094297
pubchem_cid: 146630
smiles:
C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5C(=O)C4=C3C)C)O)C)N(C1)C(=O)C


name: Imidafenacin
cas: 170105-16-5
chebiid: CHEBI:134720
dtxsid: DTXSID00870104
formula: C20H21N3O
inchikey: SQKXYSGRELMAAU-UHFFFAOYSA-N
norman_susdat_id: NS00068131
pubchem_cid: 6433090
smiles: Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1
inchi:
InChI=1S/C20H21N3O/c1-16-22-13-15-23(16)14-12-20(19(21)24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H2,21,24)


name: Disodium 2,2'-[(3,3'-dimethoxy-4,4'-biphenylylene)bis[azo(methylimino)]]di(ethanesulphonate)
cas: 17011-51-7
formula: C20H28N6O8S2.2Na
inchikey: UIEIWIDQHVCSAJ-UHFFFAOYSA-L
norman_susdat_id: NS00087115
smiles: COc1cc(ccc1N=NC=NCCS(=O)(=O)O[Na])c2ccc(N=NC=NCCS(=O)(=O)O[Na])c(OC)c2
inchi:
InChI=1/C20H24N6O8S2.2Na/c1-33-19-11-15(3-5-17(19)25-23-13-21-7-9-35(27,28)29)16-4-6-18(20(12-16)34-2)26-24-14-22-8-10-36(30,31)32;;/h3-6,11-14H,7-10H2,1-2H3,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2/rC20H22N6Na2O8S2/c1-33-19-11-15(3-5-17(19)25-23-13-21-7-9-37(29,30)35-27)16-4-6-18(20(12-16)34-2)26-24-14-22-8-10-38(31,32)36-28/h3-6,11-14H,7-10H2,1-2H3


cas: 17011-78-8
formula: C38H52N10O8
inchikey: WLJYNHBZKOQNNI-BHSUFKTOSA-N
norman_susdat_id: NS00055044
pubchem_cid: 161208
name:
N2-[1-[N-[N-[1-[[[4-(phenylazo)phenyl]methoxy]carbonyl]-L-prolyl]-L-leucyl]glycyl]-L-prolyl]-D-arginine

inchi:
InChI=1/C38H52N10O8/c1-24(2)21-29(33(50)42-22-32(49)47-19-7-12-30(47)34(51)43-28(36(53)54)11-6-18-41-37(39)40)44-35(52)31-13-8-20-48(31)38(55)56-23-25-14-16-27(17-15-25)46-45-26-9-4-3-5-10-26/h3-5,9-10,14-17,24,28-31H,6-8,11-13,18-23H2,1-2H3,(H,42,50)(H,43,51)(H,44,52)(H,53,54)(H4,39,40,41)

smiles:
O=C(O)C(NC(=O)C1N(C(=O)CNC(=O)C(NC(=O)C2N(C(=O)OCC3=CC=C(N=NC=4C=CC=CC4)C=C3)CCC2)CC(C)C)CCC1)CCCNC(=N)N


name: Ss-3883
cas: 170111-43-0
formula: C17H19NO2S
inchikey: ZPXIQFOUPUVVPU-VUSFMPOISA-N
norman_susdat_id: NS00071069
smiles: N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
inchi:
InChI=1S/C17H19NO2S/c18-16(12-11-15-7-3-1-4-8-15)13-14-21(19,20)17-9-5-2-6-10-17/h1-10,13-14,16H,11-12,18H2/b14-13+/t16-/m0/s1


name: Nepicastat
cas: 170151-24-3
chebiid: CHEBI:139334
dtxsid: DTXSID80169740
formula: C14H15F2N3S
inchikey: YZZVIKDAOTXDEB-JTQLQIEISA-N
norman_susdat_id: NS00069610
pubchem_cid: 9796181
smiles: NCc1c[nH]c(=S)n1[C@H]1CCc2c(F)cc(F)cc2C1
inchi:
InChI=1S/C14H15F2N3S/c15-9-3-8-4-10(1-2-12(8)13(16)5-9)19-11(6-17)7-18-14(19)20/h3,5,7,10H,1-2,4,6,17H2,(H,18,20)/t10-/m0/s1


cas: 17016-43-2
formula: C28H31O7P
inchikey: JWBPMLSZYOGYFD-UHFFFAOYSA-N
norman_susdat_id: NS00087704
smiles: CC(C)c1cc(c(C)cc1O)C2(OC(=O)c3ccccc23)c4cc(C(C)C)c(OP(=O)(O)O)cc4C
name:
4-[3-[4-hydroxy-5-isopropyl-o-tolyl]-1-oxo-3H-isobenzofuran-3-yl]-6-isopropyl-m-tolyl dihydrogen phosphate

inchi:
InChI=1/C28H31O7P/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)


name: Potassium 2-(2,5-dihydroxy-4-octadecylphenyl)-2-methylpropanesulphonate
cas: 17017-83-3
dtxsid: DTXSID40168815
formula: C28H50O5S
inchikey: JVUSYQDCMILMHT-UHFFFAOYSA-M
norman_susdat_id: NS00054200
pubchem_cid: 3014961
smiles: [K+].O=S(=O)([O-])CC(C=1C=C(O)C(=CC1O)CCCCCCCCCCCCCCCCCC)(C)C
inchi:
InChI=1/C28H50O5S.K/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21-27(30)25(22-26(24)29)28(2,3)23-34(31,32)33;/h21-22,29-30H,4-20,23H2,1-3H3,(H,31,32,33);/q;+1/p-1


name: Calusterone
cas: 17021-26-0
chebiid: CHEBI:135356
dtxsid: DTXSID0022723
formula: C21H32O2
inchikey: IVFYLRMMHVYGJH-PVPPCFLZSA-N
norman_susdat_id: NS00067932
smiles: C[C@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12
inchi:
InChI=1S/C21H32O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h12-13,16-18,23H,5-11H2,1-4H3/t13-,16-,17-,18+,19-,20-,21-/m0/s1


cas: 170222-39-6
chemspiderid: 57462506
dtxsid: DTXSID30889062
formula: C27H22N6O6
inchikey: ARKZLYVKARRROA-UHFFFAOYSA-N
norman_susdat_id: NS00004973
pubchem_cid: 44147409
smiles: CN(CCC(=O)OCCN1C(=O)c2ccccc2C1=O)c1ccc(cc1)N=Nc1ccc(cc1C#N)[N+]([O-])=O
name:
.beta.-Alanine, N-[4-[2-(2-cyano-4-nitrophenyl)diazenyl]phenyl]-N-methyl-, 2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)ethyl ester

inchi:
InChI=1S/C27H22N6O6/c1-31(13-12-25(34)39-15-14-32-26(35)22-4-2-3-5-23(22)27(32)36)20-8-6-19(7-9-20)29-30-24-11-10-21(33(37)38)16-18(24)17-28/h2-11,16H,12-15H2,1H3


name: 1-Hexadecanol, hydrogen phosphate, potassium salt
cas: 17026-47-0
chemspiderid: 67691
dtxsid: DTXSID7066148
formula: C32H67O4P1
inchikey: INJCIHHCTBEDST-UHFFFAOYSA-M
norman_susdat_id: NS00019650
pubchem_cid: 23678417
smiles: [K+].CCCCCCCCCCCCCCCCOP(=O)([O-])OCCCCCCCCCCCCCCCC
inchi:
InChI=1S/C32H67O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-37(33,34)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,33,34)


name: 4-{[(1H-Benzotriazol-1-yl)methyl]sulfamoyl}benzoic acid
cas: 170292-97-4
chemspiderid: 14222739
dtxsid: DTXSID50598624
formula: C14H12N4O4S1
inchikey: RLUGGKWDBJPDKF-UHFFFAOYSA-N
norman_susdat_id: NS00005891
pubchem_cid: 19390366
smiles: OC(=O)c1ccc(cc1)S(=O)(=O)NCn1nnc2ccccc12
inchi:
InChI=1S/C14H12N4O4S/c19-14(20)10-5-7-11(8-6-10)23(21,22)15-9-18-13-4-2-1-3-12(13)16-17-18/h1-8,15H,9H2,(H,19,20)


name: Butane-1,2,3,4-tetracarboxylic acid
cas: 1703-58-8
dtxsid: DTXSID6024670
formula: C8H10O8
inchikey: GGAUUQHSCNMCAU-UHFFFAOYSA-N
norman_susdat_id: NS00046876
pubchem_cid: 15560
smiles: O=C(O)CC(C(=O)O)C(C(=O)O)CC(=O)O
inchi:
InChI=1/C8H10O8/c9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)


name: Octyl (Z,Z)-6,6-dibutyl-4,8,11-trioxo-5,7,12-trioxa-6-stannaicosa-2,9-dienoate
cas: 17036-31-6
formula: C32H56O8Sn
inchikey: OSILQYMASGMTIY-WFTKVDHJSA-L
norman_susdat_id: NS00055108
pubchem_cid: NA
smiles: O=C(OCCCCCCCC)C=CC(=O)O[Sn](OC(=O)C=CC(=O)OCCCCCCCC)(CCCC)CCCC
inchi:
InChI=1/2C12H20O4.2C4H9.Sn/c2*1-2-3-4-5-6-7-10-16-12(15)9-8-11(13)14;2*1-3-4-2;/h2*8-9H,2-7,10H2,1H3,(H,13,14);2*1,3-4H2,2H3;/q;;;;+2/p-2/rC32H56O8Sn/c1-5-9-13-15-17-19-25-37-29(33)21-23-31(35)39-41(27-11-7-3,28-12-8-4)40-32(36)24-22-30(34)38-26-20-18-16-14-10-6-2/h21-24H,5-20,25-28H2,1-4H3


name: Enzastaurin
cas: 170364-57-5
chebiid: CHEBI:91368
dtxsid: DTXSID5044029
formula: C32H29N5O2
inchikey: AXRCEOKUDYDWLF-UHFFFAOYSA-N
norman_susdat_id: NS00068507
pubchem_cid: 176167
smiles: Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
inchi:
InChI=1S/C32H29N5O2/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39)


name: Zicronapine
cas: 170381-16-5
dtxsid: DTXSID30168849
formula: C22H27ClN2
inchikey: BYPMJBXPNZMNQD-PZJWPPBQSA-N
norman_susdat_id: NS00071675
pubchem_cid: 11465618
smiles: CN1CCN([C@@H]2C[C@@H](c3ccccc3)c3ccc(Cl)cc32)CC1(C)C
inchi:
InChI=1S/C22H27ClN2/c1-22(2)15-25(12-11-24(22)3)21-14-19(16-7-5-4-6-8-16)18-10-9-17(23)13-20(18)21/h4-10,13,19,21H,11-12,14-15H2,1-3H3/t19-,21+/m0/s1


name: 4-[(4-Anilinophenyl)diazenyl]benzene-1-sulfonic acid
cas: 17040-79-8
chemspiderid: 10661
dtxsid: DTXSID6066151
formula: C18H15N3O3S1
inchikey: LXEMVZAXEIKMOU-UHFFFAOYSA-N
norman_susdat_id: NS00025584
pubchem_cid: 11134
smiles: [O-]S(=O)(=O)c1ccc(cc1)N=Nc1ccc(Nc2ccccc2)cc1
inchi:
InChI=1S/C18H15N3O3S/c22-25(23,24)18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19-14-4-2-1-3-5-14/h1-13,19H,(H,22,23,24)/b21-20+


cas: 170424-64-3
dtxsid: DTXSID40882908
norman_susdat_id: NS00110314
name:
Siloxanes and Silicones, hydroxy Me, Me octyl, Me (.gamma.-.omega.-perfluoro C8-14-alkyl)oxy, ethers with polyethylene glycol mono-Me ether


name: (Z,Z)-dioctadec-9-enyl 3,3'-thiobispropionate
cas: 17043-10-6
dtxsid: DTXSID20893416
formula: C42H78O4S
inchikey: NTPFJSYVROWMFR-UHFFFAOYSA-N
norman_susdat_id: NS00054242
pubchem_cid: 86919
smiles: O=C(OCCCCCCCCC=CCCCCCCCC)CCSCCC(=O)OCCCCCCCCC=CCCCCCCCC
inchi:
InChI=1/C42H78O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-45-41(43)35-39-47-40-36-42(44)46-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-40H2,1-2H3


cas: 170442-59-8
dtxsid: DTXSID80882689
norman_susdat_id: NS00111662
name:
Cyclohexanemethanol, 4-[(ethenyloxy)methyl]-, polymer with chlorotrifluoroethene, (ethenyloxy)cyclohexane, .alpha.-[[4-[(ethenyloxy)methyl]cyclohexyl]methyl]-.omega.-hydroxypoly(oxy-1,2-ethanediyl) and ethoxyethene


name: DIGALLOYL TRIOLEATE
cas: 17048-39-4
chemspiderid: 26253
formula: C20H16O12
inchikey: SJUICWRGMCUHTB-UHFFFAOYSA-N
norman_susdat_id: NS00013582
pubchem_cid: 28219
smiles: CC(=O)Oc1cc(cc(OC(C)=O)c1OC(C)=O)C(=O)Oc2cc(cc(O)c2O)C(O)=O
inchi:
InChI=1S/C20H16O12/c1-8(21)29-15-6-12(7-16(30-9(2)22)18(15)31-10(3)23)20(28)32-14-5-11(19(26)27)4-13(24)17(14)25/h4-7,24-25H,1-3H3,(H,26,27)


name: 2,2-bis(4,4-di-tert-butyldioxycyclohexyl)propane
cas: 1705-60-8
dtxsid: DTXSID8061890
formula: C31H60O8
inchikey: ZHKCHSNXUCRFSM-UHFFFAOYSA-N
norman_susdat_id: NS00047608
pubchem_cid: 2734924
smiles: O(OC(C)(C)C)C1(OOC(C)(C)C)CCC(CC1)C(C)(C)C2CCC(OOC(C)(C)C)(OOC(C)(C)C)CC2
inchi:
InChI=1/C31H60O8/c1-25(2,3)32-36-30(37-33-26(4,5)6)19-15-23(16-20-30)29(13,14)24-17-21-31(22-18-24,38-34-27(7,8)9)39-35-28(10,11)12/h23-24H,15-22H2,1-14H3


name: SC-236
cas: 170569-86-5
dtxsid: DTXSID80432082
formula: C16H11ClF3N3O2S
inchikey: NSQNZEUFHPTJME-UHFFFAOYSA-N
norman_susdat_id: NS00068353
pubchem_cid: 9865808
smiles: NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)cc1
inchi:
InChI=1S/C16H11ClF3N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)


name: CHEMBL745
cas: 170571-00-3
chemspiderid: 8084428
dtxsid: DTXSID60432707
formula: C17H14F3N3O3S1
inchikey: ICRSYPPLGADZKA-UHFFFAOYSA-N
norman_susdat_id: NS00040587
pubchem_cid: 9908776
smiles: NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(CO)cc1)C(F)(F)F
inchi:
InChI=1S/C17H14F3N3O3S/c18-17(19,20)16-9-15(12-3-1-11(10-24)2-4-12)23(22-16)13-5-7-14(8-6-13)27(21,25)26/h1-9,24H,10H2,(H2,21,25,26)


name: Celecoxib Carboxylic Acid
cas: 170571-01-4
chebiid: CHEBI:176769
chemspiderid: 8222783
dtxsid: DTXSID40434744
formula: C17H12F3N3O4S1
inchikey: WTHNOVFEXONZMI-UHFFFAOYSA-N
norman_susdat_id: NS00040586
pubchem_cid: 10047220
smiles: NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(cc1)C(O)=O)C(F)(F)F
inchi:
InChI=1S/C17H12F3N3O4S/c18-17(19,20)15-9-14(10-1-3-11(4-2-10)16(24)25)23(22-15)12-5-7-13(8-6-12)28(21,26)27/h1-9H,(H,24,25)(H2,21,26,27)


name: 1,4-Benzenediol, 2-octadecyl-
cas: 1706-70-3
chemspiderid: 66948
dtxsid: DTXSID3061893
formula: C24H42O2
inchikey: GDOYYIKTCYJSRI-UHFFFAOYSA-N
norman_susdat_id: NS00025596
pubchem_cid: 74353
smiles: CCCCCCCCCCCCCCCCCCc1c(O)ccc(O)c1
inchi:
InChI=1S/C24H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-21-23(25)19-20-24(22)26/h19-21,25-26H,2-18H2,1H3


name: 2-(4-biphenylyl)-6-phenyl-1,3-benzoxazole
cas: 17064-47-0
dtxsid: DTXSID6066155
formula: C25H17NO
inchikey: WISWLZYHZLVSMO-UHFFFAOYSA-N
norman_susdat_id: NS00055111
pubchem_cid: 86930
smiles: N1=C(OC2=CC(=CC=C12)C=3C=CC=CC3)C=4C=CC(=CC4)C=5C=CC=CC5
inchi:
InChI=1/C25H17NO/c1-3-7-18(8-4-1)20-11-13-21(14-12-20)25-26-23-16-15-22(17-24(23)27-25)19-9-5-2-6-10-19/h1-17H


name: N-lauryl iminodipropionate
cas: 17066-08-9
chemspiderid: 18204
dtxsid: DTXSID70168924
formula: C18H35N1O4
inchikey: XYYUAOIALFMRGY-UHFFFAOYSA-N
norman_susdat_id: NS00002124
pubchem_cid: 19295
smiles: CCCCCCCCCCCCN(CCC(O)=O)CCC(O)=O
inchi:
InChI=1S/C18H35NO4/c1-2-3-4-5-6-7-8-9-10-11-14-19(15-12-17(20)21)16-13-18(22)23/h2-16H2,1H3,(H,20,21)(H,22,23)


name: beta-Selinene
cas: 17066-67-0
chebiid: CHEBI:10443
chemspiderid: 390838
formula: C15H24
inchikey: YOVSPTNQHMDJAG-QLFBSQMISA-N
norman_susdat_id: NS00113988
pubchem_cid: 442393
smiles: CC(=C)[C@@H]1CC[C@]2(CCCC(=C)[C@@H]2C1)C
inchi:
InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15-/m1/s1


name: 1H-Imidazole, 2-(2-chlorophenyl)-4,5-diphenyl-
cas: 1707-67-1
chemspiderid: 66951
dtxsid: DTXSID8061894
formula: C21H15Cl1N2
inchikey: NSWNXQGJAPQOID-UHFFFAOYSA-N
norman_susdat_id: NS00025599
pubchem_cid: 74356
smiles: Clc1c(cccc1)c1nc(c([nH]1)c1ccccc1)c1ccccc1
inchi:
InChI=1S/C21H15ClN2/c22-18-14-8-7-13-17(18)21-23-19(15-9-3-1-4-10-15)20(24-21)16-11-5-2-6-12-16/h1-14H,(H,23,24)


name: 2,2'-bis(2-chlorophenyl)-4,4',5,5'-tetraphenyl-1,1'-bi-1H-imidazole
cas: 1707-68-2
dtxsid: DTXSID3061895
formula: C42H28Cl2N4
inchikey: VOKXCKZXSBBOPC-UHFFFAOYSA-N
norman_susdat_id: NS00047658
pubchem_cid: 74357
smiles: ClC=1C=CC=CC1C2=NC(C=3C=CC=CC3)=C(C=4C=CC=CC4)N2N5C(=NC(C=6C=CC=CC6)=C5C=7C=CC=CC7)C=8C=CC=CC8Cl
inchi:
InChI=1/C42H28Cl2N4/c43-35-27-15-13-25-33(35)41-45-37(29-17-5-1-6-18-29)39(31-21-9-3-10-22-31)47(41)48-40(32-23-11-4-12-24-32)38(30-19-7-2-8-20-30)46-42(48)34-26-14-16-28-36(34)44/h1-28H


name: Hydrazine, 1,1-diphenyl-2-(2,4,6-trinitrophenyl)-
cas: 1707-75-1
chemspiderid: 66953
dtxsid: DTXSID8061896
formula: C18H13N5O6
inchikey: WCBPJVKVIMMEQC-UHFFFAOYSA-N
norman_susdat_id: NS00025600
pubchem_cid: 74358
smiles: [O-][N+](=O)c1cc(c(NN(c2ccccc2)c2ccccc2)c(c1)[N+](=O)[O-])[N+](=O)[O-]
inchi:
InChI=1S/C18H13N5O6/c24-21(25)15-11-16(22(26)27)18(17(12-15)23(28)29)19-20(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,19H


name: Tribenzyl phosphate
cas: 1707-92-2
chemspiderid: 66954
dtxsid: DTXSID3061897
formula: C21H21O4P1
inchikey: OACSUWPJZKGHHK-UHFFFAOYSA-N
norman_susdat_id: NS00025601
pubchem_cid: 74359
smiles: O=P(OCc1ccccc1)(OCc1ccccc1)OCc1ccccc1
inchi:
InChI=1S/C21H21O4P/c22-26(23-16-19-10-4-1-5-11-19,24-17-20-12-6-2-7-13-20)25-18-21-14-8-3-9-15-21/h1-15H,16-18H2


name: 6-chloro-9-[[3-[(2-chloroethyl)amino]propyl]amino]-2-methoxyacridine dihydrochloride
cas: 17070-45-0
chebiid: CHEBI:132982
dtxsid: DTXSID70937814
formula: C19H21Cl2N3O
inchikey: LMEMIKWTNPWYMI-UHFFFAOYSA-N
norman_susdat_id: NS00054066
pubchem_cid: 28241
smiles: Cl.Cl.ClC=1C=CC=2C(=NC=3C=CC(OC)=CC3C2NCCCNCCCl)C1
inchi:
InChI=1/C19H21Cl2N3O.2ClH/c1-25-14-4-6-17-16(12-14)19(23-9-2-8-22-10-7-20)15-5-3-13(21)11-18(15)24-17;;/h3-6,11-12,22H,2,7-10H2,1H3,(H,23,24);2*1H


name: Aprepitant
cas: 170729-80-3
chebiid: CHEBI:94530
chemspiderid: 133235
dtxsid: DTXSID3049047
formula: C23H21F7N4O3
inchikey: ATALOFNDEOCMKK-BYYRLHKVSA-N
norman_susdat_id: NS00005871
pubchem_cid: 151165
smiles: C[C@@H](O[C@@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
inchi:
InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19-,20+/m1/s1


name: 1,4,5,6-tetrahydro-1-methyl-2-[2-(2-thienyl)vinyl]pyrimidine citrate
cas: 17076-90-3
formula: C11H14N2S.xC6H8O7
inchikey: YJGGCARNRYGSPA-IPZCTEOASA-N
norman_susdat_id: NS00087608
smiles: CN1CCCN=C1\C=C\c2cccs2.OC(=O)CC(O)(CC(=O)O)C(=O)O
inchi:
InChI=1/C11H14N2S.C6H8O7/c1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10;7-3(8)1-6(13,5(11)12)2-4(9)10/h2,4-6,9H,3,7-8H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)


cas: 170778-67-3
dtxsid: DTXSID30896655
formula: C22H20F17IN2O2
inchikey: KWTDUEMEIALFQP-UHFFFAOYSA-N
norman_susdat_id: NS00110132
smiles: [I-].C[N+](C)(C)CCCNC(=O)c1ccc(OC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)cc1
name:
3-(4-{[1,1,1,4,5,5,5-Heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy}benzamido)-N,N,N-trimethylpropan-1-aminium iodide

inchi:
InChI=1S/C22H19F17N2O2.HI/c1-41(2,3)10-4-9-40-15(42)11-5-7-12(8-6-11)43-14(18(25,26)27)13(16(23,19(28,29)30)20(31,32)33)17(24,21(34,35)36)22(37,38)39;/h5-8H,4,9-10H2,1-3H3;1H


cas: 170791-09-0
chemspiderid: 9204429
formula: C52H48N6O6
inchikey: MOHQWFWIPOOTGV-UHFFFAOYSA-N
norman_susdat_id: NS00004639
pubchem_cid: 11029254
name:
(+/-)-1-(ciclohexiloxicarboniloxi)etil-2-etoxi-1-[[2Â´-(trifenilmetiltetrazol-5-il)bifenil]-4-il]metil]-1H-bencimidazol-7-carboxilato

inchi:
InChI=1S/C52H48N6O6/c1-3-61-50-53-46-30-18-29-45(49(59)62-36(2)63-51(60)64-42-25-14-7-15-26-42)47(46)57(50)35-37-31-33-38(34-32-37)43-27-16-17-28-44(43)48-54-55-56-58(48)52(39-19-8-4-9-20-39,40-21-10-5-11-22-40)41-23-12-6-13-24-41/h4-6,8-13,16-24,27-34,36,42H,3,7,14-15,25-26,35H2,1-2H3

smiles:
CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(cc1)-c1ccccc1-c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1


name: (Z,Z)-N-[3-(9-octadecenylamino)propyl]-9-octadecenamide
cas: 17081-40-2
dtxsid: DTXSID90884957
formula: C39H76N2O
inchikey: QJRZJHNKYKBDSN-FKVHLOHMSA-N
norman_susdat_id: NS00053686
pubchem_cid: 86935
smiles: O=C(NCCCNCCCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC
inchi:
InChI=1/C39H76N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40-37-34-38-41-39(42)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,40H,3-16,21-38H2,1-2H3,(H,41,42)


name: [N-[2-[bis(carboxymethyl)amino]ethyl]-N-(2-hydroxyethyl)glycinato(3-)]iron
cas: 17084-02-5
formula: C10H15FeN2O7
inchikey: YPFNIPKMNMDDDB-UHFFFAOYSA-K
norman_susdat_id: NS00087103
smiles: [Fe+3].OCCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]
inchi:
InChI=1/C10H18N2O7.Fe/c13-4-3-11(5-8(14)15)1-2-12(6-9(16)17)7-10(18)19;/h13H,1-7H2,(H,14,15)(H,16,17)(H,18,19);/q;+3/p-3


name: Ipamorelin
cas: 170851-70-4
formula: C38H49N9O5
inchikey: NEHWBYHLYZGBNO-BVEPWEIPSA-N
norman_susdat_id: NS00071897
pubchem_cid: 9831659
inchi:
InChI=1S/C38H49N9O5/c1-38(2,41)37(52)47-32(21-28-22-42-23-43-28)36(51)46-31(20-25-15-16-26-12-6-7-13-27(26)18-25)35(50)45-30(19-24-10-4-3-5-11-24)34(49)44-29(33(40)48)14-8-9-17-39/h3-7,10-13,15-16,18,22-23,29-32H,8-9,14,17,19-21,39,41H2,1-2H3,(H2,40,48)(H,42,43)(H,44,49)(H,45,50)(H,46,51)(H,47,52)/t29-,30+,31+,32-/m0/s1

smiles:
CC(C)(N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O


name: Amitriptyline embonate
cas: 17086-03-2
dtxsid: DTXSID60168958
formula: C43H39NO6
inchikey: FRYYNPIESGDSLC-UHFFFAOYSA-N
norman_susdat_id: NS00076349
smiles: CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12.OC(=O)C1=CC2=CC=CC=C2C(CC2=C(O)C(=CC3=CC=CC=C23)C(O)=O)=C1O
inchi:
InChI=1S/C23H16O6.C20H23N/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;1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h1-10,24-25H,11H2,(H,26,27)(H,28,29);3-6,8-12H,7,13-15H2,1-2H3


name: 5-bromo-4-chloro-3-indolyl hydrogen phosphate - p-toluidine (1:1)
cas: 1708-76-6
formula: C8H6BrClNO4P.C7H9N
inchikey: QEIFSLUFHRCVQL-UHFFFAOYSA-M
norman_susdat_id: NS00082356
smiles: Cc1ccc(N)cc1.[O-]P(=O)(O)Oc2cnc1ccc(Br)c(Cl)c12
inchi:
InChI=1/C8H6BrClNO4P.C7H9N/c9-4-1-2-5-7(8(4)10)6(3-11-5)15-16(12,13)14;1-6-2-4-7(8)5-3-6/h1-3,11H,(H2,12,13,14);2-5H,8H2,1H3/p-1


name: Ionox 330
cas: 1709-70-2
chemspiderid: 66963
dtxsid: DTXSID6027428
formula: C54H78O3
inchikey: VSAWBBYYMBQKIK-UHFFFAOYSA-N
norman_susdat_id: NS00005915
pubchem_cid: 74370
inchi:
InChI=1S/C54H78O3/c1-31-37(22-34-25-40(49(4,5)6)46(55)41(26-34)50(7,8)9)32(2)39(24-36-29-44(53(16,17)18)48(57)45(30-36)54(19,20)21)33(3)38(31)23-35-27-42(51(10,11)12)47(56)43(28-35)52(13,14)15/h25-30,55-57H,22-24H2,1-21H3

smiles:
Cc1c(Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)c(C)c(Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)c(C)c1Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C


name: Monensin
cas: 17090-79-8
chebiid: CHEBI:27617
chemspiderid: 389937
dtxsid: DTXSID4048561
formula: C36H62O11
inchikey: GAOZTHIDHYLHMS-KEOBGNEYSA-N
norman_susdat_id: NS00000169
pubchem_cid: 441145
inchi:
InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1

smiles:
CC[C@]1(CC[C@@H](O1)[C@@]2(CC[C@@]3(O2)C[C@@H]([C@H]([C@H](O3)[C@@H](C)[C@H]([C@H](C)C(=O)O)OC)C)O)C)[C@H]4[C@H](C[C@@H](O4)[C@@H]5[C@H](C[C@H]([C@@](O5)(CO)O)C)C)C


name: D-glucitol hexanitrate
cas: 17091-13-3
formula: C6H8N6O18
inchikey: DGMJZELBSFOPHH-JGWLITMVSA-N
norman_susdat_id: NS00087620
inchi:
InChI=1/C6H8N6O18/c13-7(14)25-1-3(27-9(17)18)5(29-11(21)22)6(30-12(23)24)4(28-10(19)20)2-26-8(15)16/h3-6H,1-2H2

smiles:
[O-][N+](=O)OC[C@H](O[N+](=O)[O-])[C@@H](O[N+](=O)[O-])[C@H](O[N+](=O)[O-])[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]


name: Bromo(hexahydro-2H-azepin-2-onato-N)magnesium
cas: 17091-31-5
formula: C6H10BrMgNO
inchikey: BOQJOCGCWDUQOA-UHFFFAOYSA-L
norman_susdat_id: NS00087621
smiles: Br[Mg]N1CCCCCC1=O
inchi:
InChI=1/C6H11NO.BrH.Mg/c8-6-4-2-1-3-5-7-6;;/h1-5H2,(H,7,8);1H;/q;;+2/p-2/rC6H10BrMgNO/c7-8-9-5-3-1-2-4-6(9)10/h1-5H2


name: Sepiapterin
cas: 17094-01-8
chemspiderid: 58746
formula: C9H11N5O3
inchikey: VPVOXUSPXFPWBN-VKHMYHEASA-N
norman_susdat_id: NS00014920
pubchem_cid: 65253
smiles: O=C1N=C(/NC=2NCC(=N/C1=2)C(=O)C(O)C)N
inchi:
InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,15H,2H2,1H3,(H4,10,11,13,14,17)/t3-/m0/s1


cas: 17095-24-8
dtxsid: DTXSID4027787
formula: C26H25N5O19S6
inchikey: HFIYIRIMGZMCPC-UHFFFAOYSA-J
norman_susdat_id: NS00054088
pubchem_cid: 135442968
name:
Tetrasodium 4-amino-5-hydroxy-3,6-bis[[4-[[2-(sulphonatooxy)ethyl]sulphonyl]phenyl]azo]naphthalene-2,7-disulphonate

inchi:
InChI=1/C26H25N5O19S6.4Na/c27-23-22-15(13-20(53(37,38)39)24(23)30-28-16-1-5-18(6-2-16)51(33,34)11-9-49-55(43,44)45)14-21(54(40,41)42)25(26(22)32)31-29-17-3-7-19(8-4-17)52(35,36)12-10-50-56(46,47)48;;;;/h1-8,13-14,32H,9-12,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48);;;;/q;4*+1/p-4

smiles:
[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])OCCS(=O)(=O)C1=CC=C(N=NC2=C(O)C=3C(C=C2S(=O)(=O)[O-])=CC(=C(N=NC4=CC=C(C=C4)S(=O)(=O)CCOS(=O)(=O)[O-])C3N)S(=O)(=O)[O-])C=C1


name: 3-[3,3,3-trimethyl-1,1-bis[(trimethylsilyl)oxy]disiloxanyl]propyl methacrylate
cas: 17096-07-0
dtxsid: DTXSID00168977
formula: C16H38O5Si4
inchikey: BESKSSIEODQWBP-UHFFFAOYSA-N
norman_susdat_id: NS00054089
pubchem_cid: 123371
smiles: O=C(OCCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C)C(=C)C
inchi:
InChI=1/C16H38O5Si4/c1-15(2)16(17)18-13-12-14-25(19-22(3,4)5,20-23(6,7)8)21-24(9,10)11/h1,12-14H2,2-11H3


name: 2-Naphthalenol, 1,1'-thiobis-
cas: 17096-15-0
chemspiderid: 78439
dtxsid: DTXSID5066162
formula: C20H14O2S1
inchikey: HGYMQZVPTMKXGI-UHFFFAOYSA-N
norman_susdat_id: NS00025608
pubchem_cid: 86951
smiles: Oc1ccc2ccccc2c1Sc1c2ccccc2ccc1O
inchi:
InChI=1S/C20H14O2S/c21-17-11-9-13-5-1-3-7-15(13)19(17)23-20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H


name: Hopantenic acid
cas: 17097-76-6
chebiid: CHEBI:134949
dtxsid: DTXSID6048331
formula: C10H19NO5
inchikey: SBBDHANTMHIRGW-QMMMGPOBSA-N
norman_susdat_id: NS00068807
pubchem_cid: 28281
smiles: CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)O
inchi:
InChI=1S/C10H19NO5/c1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14/h8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14)/t8-/m0/s1


name: Hydrogen [[N,N'-ethylenebis[N-(carboxymethyl)glycinato]](4-)-N,N',O,O',ON,ON']ferrate(1-)
cas: 17099-81-9
formula: C10H12FeN2O8.H
inchikey: UOMQUZPKALKDCA-UHFFFAOYSA-K
norman_susdat_id: NS00087106
smiles: OC(=O)CN1CCN2CC(=O)O[Fe](OC(=O)C1)OC(=O)C2
inchi:
InChI=1/C10H16N2O8.Fe/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;+3/p-3


name: SID: 103905505
cas: 171009-07-7
chebiid: CHEBI:41656
formula: C20H20N2O4
inchikey: OWPMENVYXDJDOW-UHFFFAOYSA-N
norman_susdat_id: NS00070439
smiles: CCc1cc(-c2n[nH]c(C)c2-c2ccc3c(c2)OCCO3)c(O)cc1O
inchi:
InChI=1S/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,23-24H,3,6-7H2,1-2H3,(H,21,22)


cas: 171090-93-0
dtxsid: DTXSID90107133
norman_susdat_id: NS00112427
name:
benzenepropanionic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-C13,15-branched and linear alkyl esters


name: Cholest-5-en-3beta-yl (Z)-octadec-9-en-1-yl carbonate
cas: 17110-51-9
chemspiderid: 4941091
dtxsid: DTXSID70889389
formula: C46H80O3
inchikey: XMPIMLRYNVGZIA-PFONDFGASA-N
norman_susdat_id: NS00013461
pubchem_cid: 6436458
smiles: CCCCCCCCC=C/CCCCCCCCOC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C
inchi:
InChI=1S/C46H80O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-48-44(47)49-39-30-32-45(5)38(35-39)26-27-40-42-29-28-41(37(4)25-23-24-36(2)3)46(42,6)33-31-43(40)45/h14-15,26,36-37,39-43H,7-13,16-25,27-35H2,1-6H3/b15-14-


name: Metolachlor ESA
cas: 171118-09-5
chebiid: CHEBI:83679
chemspiderid: 4932269
dtxsid: DTXSID1037567
formula: C15H23N1O5S1
inchikey: CIGKZVUEZXGYSV-UHFFFAOYSA-N
norman_susdat_id: NS00000295
pubchem_cid: 6426849
smiles: O=S(O)(CC(N(C(C)COC)C1=C(CC)C=CC=C1C)=O)=O
eea_notation: CAS_171118-09-5
inchi:
InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)


name: 2,2,2-Trifluoro-1-[4-(tridecafluorohexyl)phenyl]ethan-1-one
cas: 171183-94-1
dtxsid: DTXSID10895949
formula: C14H4F16O
inchikey: LQZYLEQZOOPJPB-UHFFFAOYSA-N
norman_susdat_id: NS00109374
smiles: FC(F)(F)C(=O)c1ccc(cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C14H4F16O/c15-8(16,6-3-1-5(2-4-6)7(31)9(17,18)19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)30/h1-4H


name: 7:3 Fluorotelomer betaine
cas: 171184-15-9
dtxsid: DTXSID10892519
formula: C14H14F15NO2
inchikey: MUFIWHPMPKICTJ-UHFFFAOYSA-N
norman_susdat_id: NS00109298
smiles: C[N+](C)(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC([O-])=O
inchi:
InChI=1S/C14H14F15NO2/c1-30(2,6-7(31)32)5-3-4-8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h3-6H2,1-2H3


name: N-[4-diazo-2-[[(2,5-xylyl)amino]sulphonyl]cyclohexa-2,5-dien-1-ylidene]-p-toluenesulphonamide
cas: 17119-22-1
formula: C21H22N4O4S2
inchikey: YUPKRXSJLVIXDU-UHFFFAOYSA-N
norman_susdat_id: NS00055025
pubchem_cid: NA
smiles: O=S(=O)(N=C1C=CC(=NN)C=C1S(=O)(=O)NC2=CC(=CC=C2C)C)C3=CC=C(C=C3)C
inchi:
InChI=1/C21H22N4O4S2/c1-14-5-9-18(10-6-14)30(26,27)24-19-11-8-17(23-22)13-21(19)31(28,29)25-20-12-15(2)4-7-16(20)3/h4-13,25H,22H2,1-3H3


name: Caesium perfluoroheptanoate
cas: 171198-24-6
dtxsid: DTXSID10382501
formula: C7CsF13O2
inchikey: HWGNHDXQPMGZNI-UHFFFAOYSA-M
norman_susdat_id: NS00109159
smiles: [Cs+].[O-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C7HF13O2.Cs/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20;/h(H,21,22);/q;+1/p-1


name: 1,1',1'',1'''-[[(2-hydroxypropyl)imino]bis(ethylenenitrilo)]tetrapropan-2-ol
cas: 17121-34-5
dtxsid: DTXSID20884960
formula: C19H43N3O5
inchikey: LWMWZNOCSCPBCH-UHFFFAOYSA-N
norman_susdat_id: NS00054170
pubchem_cid: 86512
smiles: OC(C)CN(CCN(CC(O)C)CC(O)C)CCN(CC(O)C)CC(O)C
inchi:
InChI=1/C19H43N3O5/c1-15(23)10-20(6-8-21(11-16(2)24)12-17(3)25)7-9-22(13-18(4)26)14-19(5)27/h15-19,23-27H,6-14H2,1-5H3


name: Posaconazole
cas: 171228-49-2
chebiid: CHEBI:64355
chemspiderid: 411709
dtxsid: DTXSID6049066
formula: C37H42F2N8O4
inchikey: RAGOYPUPXAKGKH-XAKZXMRKSA-N
norman_susdat_id: NS00002082
pubchem_cid: 468595
inchi:
InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1

smiles:
CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@@H]3CO[C@](Cn4cncn4)(C3)c3ccc(F)cc3F)cc2)c1=O


name: Alachlor OA
cas: 171262-17-2
chebiid: CHEBI:83450
chemspiderid: 21170709
dtxsid: DTXSID1037486
formula: C14H19N1O4
inchikey: MHCYOELBTPOBIU-UHFFFAOYSA-N
norman_susdat_id: NS00010518
pubchem_cid: 14924483
smiles: CCc1cccc(CC)c1N(COC)C(=O)C(O)=O
eea_notation: CAS_171262-17-2
inchi:
InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)


name: Exatecan
cas: 171335-80-1
chebiid: CHEBI:135709
dtxsid: DTXSID60169061
formula: C24H22FN3O4
inchikey: ZVYVPGLRVWUPMP-FYSMJZIKSA-N
norman_susdat_id: NS00069222
pubchem_cid: 151115
smiles: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N)CC3
inchi:
InChI=1S/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3/t16-,24-/m0/s1


name: 5-oxoproline, compound with 2-(diethylamino)ethyl 4-aminobenzoate (1:1)
cas: 17140-49-7
formula: C13H20N2O2.C5H7NO3
inchikey: CTURZEPMXLXYMZ-UHFFFAOYSA-N
norman_susdat_id: NS00087664
smiles: CCN(CC)CCOC(=O)c1ccc(N)cc1.OC(=O)C2CCC(=O)N2
inchi:
InChI=1/C13H20N2O2.C5H7NO3/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;7-4-2-1-3(6-4)5(8)9/h5-8H,3-4,9-10,14H2,1-2H3;3H,1-2H2,(H,6,7)(H,8,9)


name: Calcium glucoheptonate
cas: 17140-60-2
formula: C7H14O8.1/2Ca
inchi: InChI=1/2C7H14O8.Ca/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2*2-6,8-13H,1H2,(H,14,15);/q;;+2/p-2
inchikey: FATUQANACHZLRT-YTESCSPLSA-L
norman_susdat_id: NS00086728
smiles:
[Ca+2].OCC(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].OCC(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]


name: Etamiphyllin hydrochloride
cas: 17140-68-0
formula: C13H21N5O2.ClH
inchikey: WZNIVRAEOQQUIB-UHFFFAOYSA-N
norman_susdat_id: NS00087132
smiles: Cl.CCN(CC)CCn1cnc2N(C)C(=O)N(C)C(=O)c12
inchi:
InChI=1/C13H21N5O2.ClH/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3;/h9H,5-8H2,1-4H3;1H


name: Magnesium bis(5-ethyl-5-phenylbarbiturate)
cas: 17140-94-2
formula: C12H12N2O3.1/2Mg
inchikey: LJVBIGYQTUCCSB-UHFFFAOYSA-L
norman_susdat_id: NS00087147
smiles: [Mg+2].CCC1(C(=O)NC(=NC1=O)[O-])c2ccccc2.CCC3(C(=O)NC(=NC3=O)[O-])c4ccccc4
inchi:
InChI=1/2C12H12N2O3.Mg/c2*1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;/h2*3-7H,2H2,1H3,(H2,13,14,15,16,17);/q;;+2/p-2


name: Desmethylene Tadalafil
cas: 171489-03-5
chemspiderid: 8040195
dtxsid: DTXSID00432069
formula: C21H19N3O4
inchikey: HZSPPSAESSMSNY-FOIQADDNSA-N
norman_susdat_id: NS00015867
pubchem_cid: 9864503
smiles: CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC(=C(C=C4)O)O)NC5=CC=CC=C35
inchi:
InChI=1S/C21H19N3O4/c1-23-10-18(27)24-15(21(23)28)9-13-12-4-2-3-5-14(12)22-19(13)20(24)11-6-7-16(25)17(26)8-11/h2-8,15,20,22,25-26H,9-10H2,1H3/t15-,20-/m1/s1


name: Chloropretadalafil
cas: 171489-59-1
chemspiderid: 9048894
formula: C22H19Cl1N2O5
inchikey: JUKHNCNDFOAFLT-UHFFFAOYSA-N
norman_susdat_id: NS00015866
pubchem_cid: 4257302
smiles: ClCC(=O)N1C(Cc2c(C1c1ccc3c(c1)OCO3)[nH]c1c2cccc1)C(=O)OC
inchi:
InChI=1S/C22H19ClN2O5/c1-28-22(27)16-9-14-13-4-2-3-5-15(13)24-20(14)21(25(16)19(26)10-23)12-6-7-17-18(8-12)30-11-29-17/h2-8,16,21,24H,9-11H2,1H3


name: Alexidine
cas: 1715-30-6
chebiid: CHEBI:53661
chemspiderid: 2006
formula: C26H56N10
inchikey: LFVVNPBBFUSSHL-UHFFFAOYSA-N
norman_susdat_id: NS00011741
pubchem_cid: 2090
smiles: CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC
inchi:
InChI=1S/C26H56N10/c1-5-9-15-21(7-3)19-33-25(29)35-23(27)31-17-13-11-12-14-18-32-24(28)36-26(30)34-20-22(8-4)16-10-6-2/h21-22H,5-20H2,1-4H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36)


name: Prednisolone sodium succinate
cas: 1715-33-9
chebiid: CHEBI:32044
chemspiderid: 391985
dtxsid: DTXSID8023503
formula: C25H32O8
inchikey: FKKAEMQFOIDZNY-CODXZCKSSA-M
norman_susdat_id: NS00021038
pubchem_cid: 23680518
smiles: [Na+].CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)COC(=O)CCC(=O)[O-]
inchi:
InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18+,22-,23+,24+,25+/m1/s1


name: 2-(2-heptadec-1-enyl-2-imidazolin-1-yl)ethanol
cas: 17158-54-2
formula: C22H42N2O
inchikey: BNGLZYYFFZFNDJ-UHFFFAOYSA-N
norman_susdat_id: NS00087666
smiles: CCCCCCCCCCCCCCCC=CC1=NCCN1CCO
inchi:
InChI=1/C22H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-24(22)20-21-25/h16-17,25H,2-15,18-21H2,1H3


name: Tadalafil
cas: 171596-29-5
chebiid: CHEBI:71940
chemspiderid: 99301
dtxsid: DTXSID9046786
formula: C22H19N3O4
inchikey: WOXKDUGGOYFFRN-IIBYNOLFSA-N
norman_susdat_id: NS00006532
pubchem_cid: 110635
smiles: CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc3OCOc3c2)C1=O
inchi:
InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1


cas: 171596-31-9
chemspiderid: 9234245
dtxsid: DTXSID40747280
formula: C25H25N3O4
inchikey: KYRHHTFKIXWPJS-UHFFFAOYSA-N
norman_susdat_id: NS00015001
pubchem_cid: 22677846
smiles: CCCCN1CC(=O)N2C(C1=O)Cc1c(C2c2ccc3c(c2)OCO3)[nH]c2c1cccc2
name:
(6R,12aS)-6-(2H-1,3-Benzodioxol-5-yl)-2-butyl-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione

inchi:
InChI=1S/C25H25N3O4/c1-2-3-10-27-13-22(29)28-19(25(27)30)12-17-16-6-4-5-7-18(16)26-23(17)24(28)15-8-9-20-21(11-15)32-14-31-20/h4-9,11,19,24,26H,2-3,10,12-14H2,1H3


name: Nortadalafil
cas: 171596-36-4
chemspiderid: 7996722
dtxsid: DTXSID40431339
formula: C21H17N3O4
inchikey: XHDLVMPUSXRZOS-UHFFFAOYSA-N
norman_susdat_id: NS00015018
pubchem_cid: 9929512
smiles: OC1=NCC(=O)N2C1Cc1c(C2c2ccc3c(c2)OCO3)[nH]c2c1cccc2
inchi:
InChI=1S/C21H17N3O4/c25-18-9-22-21(26)15-8-13-12-3-1-2-4-14(12)23-19(13)20(24(15)18)11-5-6-16-17(7-11)28-10-27-16/h1-7,15,20,23H,8-10H2,(H,22,26)


name: Sildenafil citrate
cas: 171599-83-0
chemspiderid: 56586
dtxsid: DTXSID4046076
formula: C17H20N4O5S1
inchikey: DFABUTFBIDMPKZ-UHFFFAOYSA-N
norman_susdat_id: NS00014954
pubchem_cid: 71315406
smiles: CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)O)C
inchi:
InChI=1S/C17H20N4O5S/c1-4-6-12-14-15(21(3)20-12)17(22)19-16(18-14)11-9-10(27(23,24)25)7-8-13(11)26-5-2/h7-9H,4-6H2,1-3H3,(H,18,19,22)(H,23,24,25)


cas: 171599-84-1
formula: C28H19ClN11Na5O19S6
norman_susdat_id: NS00106631
name:
pentasodium 7-(4-(4-(5-amino-4-sulfonato-2-(4-((2-(sulfonato-ethoxy)sulfonyl)phenylazo)phenylamino)-6-chloro-1,3,5-triazin-2-yl)amino-2-ureidophenylazo)naphtalene-1,3,6-trisulfonate


name: S-oleoylcoenzyme A
cas: 1716-06-9
formula: C33H56N6O12P2S
inchikey: LAHXBQSAQOVDCF-UHFFFAOYSA-N
norman_susdat_id: NS00048318
pubchem_cid: NA
smiles: O=C(SCCNC(=O)CCOP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)(O)O)CCCCCCCC=CCCCCCCCC
inchi:
InChI=1/C33H56N6O12P2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(41)54-21-19-35-26(40)18-20-48-53(46,47)49-22-25-30(51-52(43,44)45)29(42)33(50-25)39-24-38-28-31(34)36-23-37-32(28)39/h9-10,23-25,29-30,33,42H,2-8,11-22H2,1H3,(H,35,40)(H,46,47)(H2,34,36,37)(H2,43,44,45)


name: Aluminium triricinoleate
cas: 17161-57-8
formula: C18H34O3.1/3Al
inchikey: RGSWBTSJNLYXFQ-MEOCIHEDSA-K
norman_susdat_id: NS00086740
inchi:
InChI=1/3C18H34O3.Al/c3*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h3*9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);/q;;;+3/p-3

smiles:
[Al+3].CCCCCC[C@@H](O)C\C=C/CCCCCCCC(=O)[O-].CCCCCC[C@@H](O)C\C=C/CCCCCCCC(=O)[O-].CCCCCC[C@@H](O)C\C=C/CCCCCCCC(=O)[O-]


name: 1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1H-benzimidazole sulphate
cas: 17162-20-8
formula: C19H20ClN3.H2O4S
inchikey: RZENSCAUEVAXIQ-UHFFFAOYSA-N
norman_susdat_id: NS00087148
smiles: OS(=O)(=O)O.Clc1ccc(Cn2c(CN3CCCC3)nc4ccccc24)cc1
inchi:
InChI=1/C19H20ClN3.H2O4S/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22;1-5(2,3)4/h1-2,5-10H,3-4,11-14H2;(H2,1,2,3,4)


name: Brasofensine
cas: 171655-91-7
dtxsid: DTXSID00905102
formula: C16H20Cl2N2O
inchikey: NRLIFEGHTNUYFL-QJDHNRDASA-N
norman_susdat_id: NS00069637
pubchem_cid: 9614919
smiles: CO/N=C/[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C
inchi:
InChI=1S/C16H20Cl2N2O/c1-20-11-4-6-16(20)13(9-19-21-2)12(8-11)10-3-5-14(17)15(18)7-10/h3,5,7,9,11-13,16H,4,6,8H2,1-2H3/b19-9+/t11-,12+,13+,16+/m0/s1


name: Darusentan
cas: 171714-84-4
dtxsid: DTXSID1057664
formula: C22H22N2O6
inchikey: FEJVSJIALLTFRP-LJQANCHMSA-N
norman_susdat_id: NS00069340
pubchem_cid: 177236
smiles: COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1
inchi:
InChI=1S/C22H22N2O6/c1-27-17-14-18(28-2)24-21(23-17)30-19(20(25)26)22(29-3,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1


name: Calcium L-glutamate (1:1)
cas: 17173-47-6
formula: C5H9NO4.Ca
inchikey: OYNKLTOWCOSXOC-LHWPGRLPSA-L
norman_susdat_id: NS00086741
smiles: [CaH2].N[C@@H](CCC(=O)[O-])C(=O)[O-]
inchi:
InChI=1/C5H9NO4.Ca.2H/c6-3(5(9)10)1-2-4(7)8;;;/h3H,1-2,6H2,(H,7,8)(H,9,10);;;/q;+2;;/p-2/rC5H9NO4.CaH2/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);1H2/q;+2/p-2


name: Sodium 5-[(4-nitrophenyl)azo]salicylate
cas: 1718-34-9
dtxsid: DTXSID9024433
formula: C13H10N3O5
inchikey: HXKKTXMJSVFQSL-UHFFFAOYSA-M
norman_susdat_id: NS00048339
pubchem_cid: NA
smiles: [Na+].O=C([O-])C1=CC(N=NC2=CC=C(C=C2)[N+](=O)[O-])=CC=C1O
inchi:
InChI=1/C13H9N3O5.Na/c17-12-6-3-9(7-11(12)13(18)19)15-14-8-1-4-10(5-2-8)16(20)21;/h1-7,17H,(H,18,19);/q;+1/p-1


name: Octadecyl hydrogen phthalate
cas: 17181-26-9
chemspiderid: 77218
dtxsid: DTXSID20169168
formula: C26H42O4
inchikey: GXXNMQBOGJLFAY-UHFFFAOYSA-N
norman_susdat_id: NS00025635
pubchem_cid: 86978
smiles: CCCCCCCCCCCCCCCCCCOC(=O)c1c(cccc1)C(=O)O
inchi:
InChI=1S/C26H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30-26(29)24-21-18-17-20-23(24)25(27)28/h17-18,20-21H,2-16,19,22H2,1H3,(H,27,28)


name: (1alpha)-6-Chloro-1-(chloromethyl)-3,20-dioxopregna-4,6-dien-17-yl acetate
cas: 17183-98-1
chemspiderid: 16026266
dtxsid: DTXSID40723761
formula: C24H30Cl2O4
inchikey: MFEGXCLQSLHLPH-UHFFFAOYSA-N
norman_susdat_id: NS00007107
pubchem_cid: 17861823
smiles: CC(=O)OC1(CCC2C3C=C(Cl)C4=CC(=O)CC(CCl)C4(C)C3CCC12C)C(C)=O
inchi:
InChI=1S/C24H30Cl2O4/c1-13(27)24(30-14(2)28)8-6-18-17-11-21(26)20-10-16(29)9-15(12-25)23(20,4)19(17)5-7-22(18,24)3/h10-11,15,17-19H,5-9,12H2,1-4H3


name: 2,5-diphenyl-3(1-naphthyl)-2H-tetrazolium chloride
cas: 1719-71-7
chebiid: CHEBI:75197
dtxsid: DTXSID70938063
formula: C23H17N4
inchikey: YOJRTDXCZANBTO-UHFFFAOYSA-N
norman_susdat_id: NS00048389
pubchem_cid: 74396
smiles: N1=C(N=[N+](C=2C=CC=C3C=CC=CC32)N1C=4C=CC=CC4)C=5C=CC=CC5
inchi:
InChI=1/C23H17N4/c1-3-11-19(12-4-1)23-24-26(20-14-5-2-6-15-20)27(25-23)22-17-9-13-18-10-7-8-16-21(18)22/h1-17H/q+1


name: 3,3',4,4',5,5'-Hexamethoxybenzoic anhydride
cas: 1719-88-6
chemspiderid: 66990
dtxsid: DTXSID40169185
formula: C20H22O9
inchikey: LQJFTZJNDJDCKV-UHFFFAOYSA-N
norman_susdat_id: NS00025640
pubchem_cid: 74398
smiles: COc1cc(cc(OC)c1OC)C(=O)OC(=O)c1cc(OC)c(OC)c(OC)c1
inchi:
InChI=1S/C20H22O9/c1-23-13-7-11(8-14(24-2)17(13)27-5)19(21)29-20(22)12-9-15(25-3)18(28-6)16(10-12)26-4/h7-10H,1-6H3


name: 4-(benzoylamino)-2,5-dibutoxybenzenediazonium tetrachlorozincate (2:1)
cas: 17192-79-9
formula: C21H26N3O3.1/2Cl4Zn
inchikey: ZKTABFUJOFNEEB-UHFFFAOYSA-L
norman_susdat_id: NS00087149
inchi:
InChI=1/2C21H25N3O3.4ClH.Zn/c2*1-3-5-12-26-19-15-18(24-22)20(27-13-6-4-2)14-17(19)23-21(25)16-10-8-7-9-11-16;;;;;/h2*7-11,14-15H,3-6,12-13H2,1-2H3;4*1H;/q;;;;;;+2/p-2/r2C21H25N3O3.Cl4Zn/c2*1-3-5-12-26-19-15-18(24-22)20(27-13-6-4-2)14-17(19)23-21(25)16-10-8-7-9-11-16;1-5(2,3)4/h2*7-11,14-15H,3-6,12-13H2,1-2H3;/q;;-2/p+2

smiles:
CCCCOc1cc([N+]#N)c(OCCCC)cc1NC(=O)c2ccccc2.CCCCOc3cc([N+]#N)c(OCCCC)cc3NC(=O)c4ccccc4.Cl[Zn-2](Cl)(Cl)Cl


name: 2,5-dimethoxy-4-[(4-methylphenyl)thio]benzenediazonium tetrachlorozincate (2:1)
cas: 17192-80-2
formula: C15H15N2O2S.1/2Cl4Zn
inchikey: FZCQVHBGIBRCCW-UHFFFAOYSA-J
norman_susdat_id: NS00087690
smiles: COc1cc([N+]#N)c(OC)cc1Sc2ccc(C)cc2.COc3cc([N+]#N)c(OC)cc3Sc4ccc(C)cc4.Cl[Zn-2](Cl)(Cl)Cl
inchi:
InChI=1/2C15H15N2O2S.4ClH.Zn/c2*1-10-4-6-11(7-5-10)20-15-9-13(18-2)12(17-16)8-14(15)19-3;;;;;/h2*4-9H,1-3H3;4*1H;/q2*+1;;;;;+2/p-4/r2C15H15N2O2S.Cl4Zn/c2*1-10-4-6-11(7-5-10)20-15-9-13(18-2)12(17-16)8-14(15)19-3;1-5(2,3)4/h2*4-9H,1-3H3;/q2*+1;-2


name: N2,N2-dimethyl-N6-palmitoyl-DL-lysine
cas: 17196-50-8
dtxsid: DTXSID00938071
formula: C24H48N2O3
inchikey: CEHMUNRRTVABKG-QFIPXVFZSA-N
norman_susdat_id: NS00053798
pubchem_cid: 86990
smiles: O=C(NCCCCC(C(=O)O)N(C)C)CCCCCCCCCCCCCCC
inchi:
InChI=1/C24H48N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)25-21-18-17-19-22(24(28)29)26(2)3/h22H,4-21H2,1-3H3,(H,25,27)(H,28,29)


name: N2,N2-dimethyl-N6-oleoyl-DL-lysine
cas: 17196-51-9
formula: C26H50N2O3
inchikey: PPYOSYACEILSKE-IPYQYMIDSA-N
norman_susdat_id: NS00054238
pubchem_cid: 6436471
smiles: O=C(NCCCCC(C(=O)O)N(C)C)CCCCCCCC=CCCCCCCCC
inchi:
InChI=1/C26H50N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25(29)27-23-20-19-21-24(26(30)31)28(2)3/h11-12,24H,4-10,13-23H2,1-3H3,(H,27,29)(H,30,31)


name: N6,N6-dimethyl-N2-palmitoyl-L-lysine
cas: 17196-53-1
dtxsid: DTXSID60938072
formula: C24H48N2O3
inchikey: GWDTVVIWAYRGHH-QFIPXVFZSA-N
norman_susdat_id: NS00054239
pubchem_cid: 86994
smiles: O=C(NC(C(=O)O)CCCCN(C)C)CCCCCCCCCCCCCCC
inchi:
InChI=1/C24H48N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)25-22(24(28)29)19-17-18-21-26(2)3/h22H,4-21H2,1-3H3,(H,25,27)(H,28,29)


name: alpha -Methadol
cas: 17199-54-1
dtxsid: DTXSID60872467
formula: C21H29NO
inchikey: QIRAYNIFEOXSPW-YLJYHZDGSA-N
norman_susdat_id: NS00068003
smiles: CC[C@@H](O)C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
inchi:
InChI=1S/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3/t17-,20-/m1/s1


name: Alphacetylmethadol
cas: 17199-58-5
dtxsid: DTXSID70169198
formula: C23H31NO2
inchikey: XBMIVRRWGCYBTQ-XMSQKQJNSA-N
norman_susdat_id: NS00067961
smiles: CC[C@@H](OC(C)=O)C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
inchi:
InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22-/m1/s1


name: 5,5-diphenylimidazolidine-2,4-dione, calcium salt (2:1)
cas: 17199-74-5
formula: C15H12N2O2.1/2Ca
inchikey: BJXCWMFJUOHSBQ-UHFFFAOYSA-N
norman_susdat_id: NS00087180
smiles: [Ca+2].O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3
inchi:
InChI=1/C15H12N2O2.Ca/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h1-10H,(H2,16,17,18,19);/q;+2


name: Oleic acid, compound with diethylamine (1:1)
cas: 17200-00-9
formula: C18H34O2.C4H11N
inchikey: HOKMYEORIPLLGI-KVVVOXFISA-N
norman_susdat_id: NS00087139
smiles: CCCCCCCC\C=C/CCCCCCCC(=O)O.CCNCC
inchi:
InChI=1/C18H34O2.C4H11N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-5-4-2/h9-10H,2-8,11-17H2,1H3,(H,19,20);5H,3-4H2,1-2H3


name: [(1S,4R)-4-(2-Amino-6-chloro-9H-purin-9-yl)cyclopent-2-en-1-yl]methanol--hydrogen chloride (1/1)
cas: 172015-79-1
chemspiderid: 9601477
dtxsid: DTXSID70635343
formula: C11H12Cl1N5O1
inchikey: VZJFPECAPXUELG-HHQFNNIRSA-N
norman_susdat_id: NS00021039
pubchem_cid: 23654840
smiles: Cl.NC1=NC2=C(N=CN2[C@@H]2C[C@H](CO)C=C2)C(Cl)=N1
inchi:
InChI=1S/C11H12ClN5O/c12-9-8-10(16-11(13)15-9)17(5-14-8)7-2-1-6(3-7)4-18/h1-2,5-7,18H,3-4H2,(H2,13,15,16)/t6-,7-/m0/s1


name: Ammonium nonadecafluorononanesulphonate
cas: 17202-41-4
formula: C9HF19O3S.H3N
inchikey: CCLOSADEZDSARB-UHFFFAOYSA-N
norman_susdat_id: NS00087691
smiles: [NH4+].[O-]S(=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)C(F)(F)F
inchi:
InChI=1/C9HF19O3S.H3N/c10-1(11,2(12,13)4(16,17)6(20,21)8(24,25)26)3(14,15)5(18,19)7(22,23)9(27,28)32(29,30)31;/h(H,29,30,31);1H3


name: Benzothiazole, 2,2'-(azodi-4,1-phenylene)bis[6-methyl-
cas: 17205-68-4
chemspiderid: 21160535
dtxsid: DTXSID9066176
formula: C28H20N4S2
inchikey: OIWUWXCWLGMXKH-UHFFFAOYSA-N
norman_susdat_id: NS00025642
pubchem_cid: 87000
smiles: Cc1cc2c(cc1)nc(s2)c1ccc(cc1)N=Nc1ccc(cc1)c1nc2c(s1)cc(C)cc2
inchi:
InChI=1S/C28H20N4S2/c1-17-3-13-23-25(15-17)33-27(29-23)19-5-9-21(10-6-19)31-32-22-11-7-20(8-12-22)28-30-24-14-4-18(2)16-26(24)34-28/h3-16H,1-2H3/b32-31-


name: Ammonium oleyl sulphate
cas: 17209-70-0
formula: C18H36O4S.H3N
inchikey: FFZMMILMNFFUCX-KVVVOXFISA-N
norman_susdat_id: NS00087693
smiles: [NH4+].CCCCCCCC\C=C/CCCCCCCCOS(=O)(=O)[O-]
inchi:
InChI=1/C18H36O4S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;/h9-10H,2-8,11-18H2,1H3,(H,19,20,21);1H3


name: Lup-20(29)-ene-3,28-diol, diacetate, (3ß)-
cas: 1721-69-3
formula: C34H54O4
inchikey: MIROITGPMGDCGI-UHFFFAOYSA-N
norman_susdat_id: NS00047745
pubchem_cid: 3129302
smiles: O=C(OCC12CCC(C(=C)C)C2C3CCC4C5(C)CCC(OC(=O)C)C(C)(C)C5CCC4(C)C3(C)CC1)C
inchi:
InChI=1/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3


name: Normethadol-α-acetate
cas: 17211-28-8
chemspiderid: 476442
dtxsid: DTXSID10880072
formula: C22H29NO2
inchikey: YGUCXYYVJPJNSC-UHFFFAOYSA-N
norman_susdat_id: NS00114078
pubchem_cid: 547389
smiles: CCC(OC(C)=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
inchi:
InChI=1S/C22H29NO2/c1-5-21(25-18(2)24)22(16-17-23(3)4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,21H,5,16-17H2,1-4H3


name: 2,2',4,4',6,6'-hexanitro[1,1'-biphenyl]-3,3'-diamine
cas: 17215-44-0
dtxsid: DTXSID40864749
formula: C12H12N8O12
inchikey: QTYYIZYAWHBAHQ-UHFFFAOYSA-N
norman_susdat_id: NS00053799
pubchem_cid: 87004
inchi:
InChI=1/C12H6N8O12/c13-9-5(17(25)26)1-3(15(21)22)7(11(9)19(29)30)8-4(16(23)24)2-6(18(27)28)10(14)12(8)20(31)32/h1-2H,13-14H2

smiles:
O=[N+]([O-])C=1C=C(C(C=2C(=CC(=C(N)C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])=C(C1N)[N+](=O)[O-])[N+](=O)[O-]


name: Ilaprazole
cas: 172152-36-2
dtxsid: DTXSID10870115
formula: C19H18N4O2S
inchikey: HRRXCXABAPSOCP-AREMUKBSSA-N
norman_susdat_id: NS00069265
smiles: COc1ccnc(C[S@@](=O)c2nc3cc(-n4cccc4)ccc3[nH]2)c1C
inchi:
InChI=1S/C19H18N4O2S/c1-13-17(20-8-7-18(13)25-2)12-26(24)19-21-15-6-5-14(11-16(15)22-19)23-9-3-4-10-23/h3-11H,12H2,1-2H3,(H,21,22)/t26-/m1/s1


name: Perfluoro-3,7-dimethyloctanoic acid
cas: 172155-07-6
chemspiderid: 2056417
dtxsid: DTXSID40379808
formula: C10H1F19O2
inchikey: KZUSAXRVIONPJU-UHFFFAOYSA-N
norman_susdat_id: NS00018817
pubchem_cid: 2776093
smiles: OC(=O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
inchi:
InChI=1S/C10HF19O2/c11-2(12,1(30)31)3(13,8(21,22)23)5(15,16)7(19,20)6(17,18)4(14,9(24,25)26)10(27,28)29/h(H,30,31)


name: Mepivacaine hydrochloride
cas: 1722-62-9
chebiid: CHEBI:6760
formula: C15H22N2O.ClH
inchikey: RETIMRUQNCDCQB-UHFFFAOYSA-N
norman_susdat_id: NS00082807
smiles: Cl.CN1CCCCC1C(=O)Nc2c(C)cccc2C
inchi:
InChI=1/C15H22N2O.ClH/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3;/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18);1H


name: 1,1-Diphenyloctan-1-ol
cas: 17222-56-9
chemspiderid: 78481
dtxsid: DTXSID30169215
formula: C20H26O1
inchikey: YYJLLMXLZZGCBY-UHFFFAOYSA-N
norman_susdat_id: NS00025649
pubchem_cid: 87006
smiles: CCCCCCCC(O)(c1ccccc1)c1ccccc1
inchi:
InChI=1S/C20H26O/c1-2-3-4-5-12-17-20(21,18-13-8-6-9-14-18)19-15-10-7-11-16-19/h6-11,13-16,21H,2-5,12,17H2,1H3


name: Khellol Glucoside
cas: 17226-75-4
chebiid: CHEBI:6134
chemspiderid: 390535
dtxsid: DTXSID40878402
formula: C19H20O10
inchikey: SJRACCTZSAUMGO-WIMVFMHDSA-N
norman_susdat_id: NS00009089
pubchem_cid: 441966
smiles: COc1c2ccoc2cc2oc(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(=O)c12
inchi:
InChI=1S/C19H20O10/c1-25-18-9-2-3-26-11(9)5-12-14(18)10(21)4-8(28-12)7-27-19-17(24)16(23)15(22)13(6-20)29-19/h2-5,13,15-17,19-20,22-24H,6-7H2,1H3/t13-,15-,16+,17-,19-/m1/s1


name: Ethane-1,2-disulphonic acid, compound with 5-(3-chloropropyl)-4-methylthiazole (1:2)
cas: 1722-85-2
formula: C7H10ClNS.1/2C2H6O6S2
inchikey: KTHNVDQBLUBJSY-UHFFFAOYSA-N
norman_susdat_id: NS00081742
smiles: Cc1ncsc1CCCCl.Cc2ncsc2CCCCl.OS(=O)(=O)CCS(=O)(=O)O
inchi:
InChI=1/2C7H10ClNS.C2H6O6S2/c2*1-6-7(3-2-4-8)10-5-9-6;3-9(4,5)1-2-10(6,7)8/h2*5H,2-4H2,1H3;1-2H2,(H,3,4,5)(H,6,7,8)


name: Danazol
cas: 17230-88-5
chebiid: CHEBI:4315
chemspiderid: 26436
dtxsid: DTXSID2022880
formula: C22H27N1O2
inchikey: POZRVZJJTULAOH-LHZXLZLDSA-N
norman_susdat_id: NS00004972
pubchem_cid: 28417
smiles: C[C@]12CC[C@H]3[C@@H](CCC4=Cc5oncc5C[C@]34C)[C@@H]1CC[C@@]2(O)C#C
inchi:
InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1


name: 4-Heptadecafluorooctanesulfonamidobenzenesulfonic acid sodium salt
cas: 172398-80-0
chemspiderid: NA
dtxsid: DTXSID30881344
formula: C14H6F17N1O5S2
inchikey: AVYIXHKQCYKHDI-UHFFFAOYSA-M
norman_susdat_id: NS00018818
pubchem_cid: 101675039
smiles: [Na+].[O-]S(=O)(=O)C1=CC=C(NS(=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)C=C1
inchi:
InChI=1S/C14H6F17NO5S2/c15-7(16,9(19,20)11(23,24)13(27,28)29)8(17,18)10(21,22)12(25,26)14(30,31)39(36,37)32-5-1-3-6(4-2-5)38(33,34)35/h1-4,32H,(H,33,34,35)


cas: 172399-10-9
inchikey: LTGXWKNYSNVWFA-UHFFFAOYSA-I
norman_susdat_id: NS00078578
name:
Pentasodium 7-(4-(4-(3-(2-sulfatoethanesulfonyl)phenylamino)-6-(4-(2-sulfatoethanesulfonyl)phenylamino)-1,3,5-triazin-2-ylamino)-2-ureidophenylazo)naphthalene-1,3,6-trisulfonate

smiles:
S(=O)(=O)([O-])OCCS(=O)(=O)C=1C=C(C=CC1)NC1=NC(=NC(=N1)NC1=CC=C(C=C1)S(=O)(=O)CCOS(=O)(=O)[O-])NC1=CC(=C(C=C1)N=NC1=C(C=C2C=C(C=C(C2=C1)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)N.[Na+].[Na+].[Na+].[Na+].[Na+]


name: Methyl (3ß)-3-hydroxyolean-12-en-28-oate
cas: 1724-17-0
dtxsid: DTXSID50938142
formula: C31H50O3
inchikey: BTXWOKJOAGWCSN-JBYJGCOVSA-N
norman_susdat_id: NS00047746
pubchem_cid: 92900
smiles: O=C(OC)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1
inchi:
InChI=1/C31H50O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-24,32H,10-19H2,1-8H3


name: Cerium, tris(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedionato-βO3,βO5)-
cas: 172424-98-5
dtxsid: DTXSID70897303
formula: C30H30CeF21O6
inchikey: OATUNDOXFVZWSB-VNGPFPIXSA-K
norman_susdat_id: NS00111524
inchi:
InChI=1S/3C10H11F7O2.Ce/c3*1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h3*4,18H,1-3H3;/q;;;+3/p-3/b3*5-4-;

smiles:
[Ce+3].CC(C)(C)C([O-])=CC(=O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)C([O-])=CC(=O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)C([O-])=CC(=O)C(F)(F)C(F)(F)C(F)(F)F


name: Didodecyl 3,3'-sulphinylbispropionate
cas: 17243-14-0
chemspiderid: 77089
dtxsid: DTXSID20169284
formula: C30H58O5S1
inchikey: XQQARSOXXGMYHZ-UHFFFAOYSA-N
norman_susdat_id: NS00025654
pubchem_cid: 87016
smiles: CCCCCCCCCCCCOC(=O)CCS(=O)CCC(=O)OCCCCCCCCCCCC
inchi:
InChI=1S/C30H58O5S/c1-3-5-7-9-11-13-15-17-19-21-25-34-29(31)23-27-36(33)28-24-30(32)35-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3


name: azidocillin
cas: 17243-38-8
chemspiderid: 16735689
formula: C16H17N5O4S1
inchikey: ODFHGIPNGIAMDK-UHFFFAOYSA-N
norman_susdat_id: NS00008939
pubchem_cid: 71886
smiles: CC1(C)SC2C(NC(=O)C(N=[N+]=[N-])c3ccccc3)C(=O)N2C1C(O)=O
inchi:
InChI=1S/C16H17N5O4S/c1-16(2)11(15(24)25)21-13(23)10(14(21)26-16)18-12(22)9(19-20-17)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,22)(H,24,25)


name: Benzoctamine
cas: 17243-39-9
chebiid: CHEBI:135017
chemspiderid: 26444
dtxsid: DTXSID4022654
formula: C18H19N1
inchikey: GNRXCIONJWKSEA-UHFFFAOYSA-N
norman_susdat_id: NS00009094
pubchem_cid: 28425
smiles: CNCC12CCC(c3ccccc13)c1ccccc21
inchi:
InChI=1S/C18H19N/c1-19-12-18-11-10-13(14-6-2-4-8-16(14)18)15-7-3-5-9-17(15)18/h2-9,13,19H,10-12H2,1H3


name: 4-Desacetylpaclitaxel 4-methyl carbonate
cas: 172481-83-3
dtxsid: DTXSID50169318
formula: C47H51NO15
inchikey: GMJWGJSDPOAZTP-MIDYMNAOSA-N
norman_susdat_id: NS00073486
pubchem_cid: 6918494
inchi:
InChI=1S/C47H51NO15/c1-25-30(61-42(55)35(51)34(27-16-10-7-11-17-27)48-40(53)28-18-12-8-13-19-28)23-47(57)39(62-41(54)29-20-14-9-15-21-29)37-45(5,38(52)36(60-26(2)49)33(25)44(47,3)4)31(50)22-32-46(37,24-59-32)63-43(56)58-6/h7-21,30-32,34-37,39,50-51,57H,22-24H2,1-6H3,(H,48,53)/t30-,31-,32+,34-,35+,36+,37-,39-,45+,46-,47+/m0/s1

smiles:
COC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C


name: Dimethyl [2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]propanedioate
cas: 172529-93-0
chemspiderid: 8124924
dtxsid: DTXSID90433242
formula: C12H14Cl1N5O4
inchikey: SALNWJHEVGXTER-UHFFFAOYSA-N
norman_susdat_id: NS00006167
pubchem_cid: 9949313
smiles: COC(=O)C(CCn1cnc2c(Cl)nc(N)nc12)C(=O)OC
inchi:
InChI=1S/C12H14ClN5O4/c1-21-10(19)6(11(20)22-2)3-4-18-5-15-7-8(13)16-12(14)17-9(7)18/h5-6H,3-4H2,1-2H3,(H2,14,16,17)


name: 3-methoxyestra-1,3,5(10),6-tetraen-17-one
cas: 17253-36-0
dtxsid: DTXSID80938170
formula: C19H22O2
inchikey: SIXKLAYWNMHDIQ-VXNCWWDNSA-N
norman_susdat_id: NS00051631
pubchem_cid: 11300546
smiles: O=C1CCC2C3C=CC=4C=C(OC)C=CC4C3CCC12C
inchi:
InChI=1/C19H22O2/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/h3-6,11,15-17H,7-10H2,1-2H3


name: Tributyl benzene-1,2,4-tricarboxylate
cas: 1726-23-4
chemspiderid: 67003
dtxsid: DTXSID50169353
formula: C21H30O6
inchikey: RJIFVNWOLLIBJV-UHFFFAOYSA-N
norman_susdat_id: NS00021746
pubchem_cid: 74411
smiles: CCCCOC(=O)c1cc(C(=O)OCCCC)c(cc1)C(=O)OCCCC
inchi:
InChI=1S/C21H30O6/c1-4-7-12-25-19(22)16-10-11-17(20(23)26-13-8-5-2)18(15-16)21(24)27-14-9-6-3/h10-11,15H,4-9,12-14H2,1-3H3


name: Trihexadecylaluminium
cas: 1726-65-4
formula: C48H99Al
inchikey: NHADXUOUFVKVEB-UHFFFAOYSA-N
norman_susdat_id: NS00082808
smiles: CCCCCCCCCCCCCCCC[Al](CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
inchi:
InChI=1/3C16H33.Al/c3*1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;/h3*1,3-16H2,2H3;/rC48H99Al/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49(47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-48H2,1-3H3


name: Tridecylaluminium
cas: 1726-66-5
formula: C30H63Al
inchikey: USJZIJNMRRNDPO-UHFFFAOYSA-N
norman_susdat_id: NS00082376
smiles: CCCCCCCCCC[Al](CCCCCCCCCC)CCCCCCCCCC
inchi:
InChI=1/3C10H21.Al/c3*1-3-5-7-9-10-8-6-4-2;/h3*1,3-10H2,2H3;/rC30H63Al/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: Benzoic acid, 2-(diphenylphosphino)-
cas: 17261-28-8
chemspiderid: 78496
dtxsid: DTXSID4066179
formula: C19H15O2P1
inchikey: UYRPRYSDOVYCOU-UHFFFAOYSA-N
norman_susdat_id: NS00007623
pubchem_cid: 87021
smiles: OC(=O)c1ccccc1P(c1ccccc1)c1ccccc1
inchi:
InChI=1S/C19H15O2P/c20-19(21)17-13-7-8-14-18(17)22(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H,(H,20,21)


name: N'-(Desmethyl)azithromycin
cas: 172617-84-4
dtxsid: DTXSID30169356
formula: C37H70N2O12
inchikey: FZYUKBLYECHAGN-HOQMJRDDSA-N
norman_susdat_id: NS00098093
inchi:
InChI=1S/C37H70N2O12/c1-14-26-37(10,45)30(41)23(6)39(12)18-19(2)16-35(8,44)32(51-34-28(40)25(38-11)15-20(3)47-34)21(4)29(22(5)33(43)49-26)50-27-17-36(9,46-13)31(42)24(7)48-27/h19-32,34,38,40-42,44-45H,14-18H2,1-13H3/t19-,20-,21+,22-,23-,24+,25+,26-,27+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1

smiles:
CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)NC)O)(C)O)C)C)C)O)(C)O


name: Isotaxin B
cas: 172617-92-4
chemspiderid: 21575021
formula: C33H45NO8
inchikey: OHBWHOURHPCGFY-IMJFYWAGSA-N
norman_susdat_id: NS00093878
smiles:
CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)O)OC(=O)C[C@H](C4=CC=CC=C4)N(C)C)C)OC(=O)C)O


name: CP-100829
cas: 172618-05-2
chemspiderid: 34995225
dtxsid: DTXSID7047304
formula: C14H7Cl2F1N2O3S1
inchikey: RQPSIRZEVZUYOF-QXMHVHEDSA-N
norman_susdat_id: NS00015717
pubchem_cid: 54717248
smiles: C1=C2C(=CC(=C1F)Cl)N(C(=O)C2=C(C3=CC(=CS3)Cl)O)C(=O)N
inchi:
InChI=1S/C14H7Cl2FN2O3S/c15-5-1-10(23-4-5)12(20)11-6-2-8(17)7(16)3-9(6)19(13(11)21)14(18)22/h1-4,20H,(H2,18,22)/b12-11-


name: 4-Amino-5-hydroxynaphthalene-2,7-disulfonic acid
cas: 17265-34-8
chemspiderid: 6742
dtxsid: DTXSID0046981
formula: C10H9N1O7S2
inchikey: APRRQJCCBSJQOQ-UHFFFAOYSA-N
norman_susdat_id: NS00006582
pubchem_cid: 7009
smiles: Nc1cc(cc2cc(cc(O)c12)S(O)(=O)=O)S(O)(=O)=O
inchi:
InChI=1S/C10H9NO7S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)


name: fosaprepitant
cas: 172673-20-0
chebiid: CHEBI:64321
chemspiderid: 189912
formula: C23H22F7N4O6P1
inchikey: BARDROPHSZEBKC-OITMNORJSA-N
norman_susdat_id: NS00006479
pubchem_cid: 219090
smiles: C[C@@H](O[C@H]1OCCN(Cc2nc(=O)n([nH]2)P(O)(O)=O)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
inchi:
InChI=1S/C23H22F7N4O6P/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38)/t12-,19+,20-/m1/s1


name: biphenyl-4,4'-diyl tetraphenyl bis(phosphate)
cas: 17270-01-8
chemspiderid: NA
formula: C36H28O8P2
inchikey: GXLTXCWSKKOKIR-UHFFFAOYSA-N
norman_susdat_id: NS00009612
pubchem_cid: 12039854
smiles: O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccc(cc1)-c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
inchi:
InChI=1S/C36H28O8P2/c37-45(39-31-13-5-1-6-14-31,40-32-15-7-2-8-16-32)43-35-25-21-29(22-26-35)30-23-27-36(28-24-30)44-46(38,41-33-17-9-3-10-18-33)42-34-19-11-4-12-20-34/h1-28H


name: Varespladib
cas: 172732-68-2
dtxsid: DTXSID50169378
formula: C21H20N2O5
inchikey: BHLXTPHDSZUFHR-UHFFFAOYSA-N
norman_susdat_id: NS00068617
pubchem_cid: 155815
smiles: CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
inchi:
InChI=1S/C21H20N2O5/c1-2-14-19(20(26)21(22)27)18-15(9-6-10-16(18)28-12-17(24)25)23(14)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H2,22,27)(H,24,25)


name: Varespladib methyl
cas: 172733-08-3
dtxsid: DTXSID40938196
formula: C22H22N2O5
inchikey: VJYDOJXJUCJUHL-UHFFFAOYSA-N
norman_susdat_id: NS00068650
pubchem_cid: 9886917
smiles: CCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC)cccc2n1Cc1ccccc1
inchi:
InChI=1S/C22H22N2O5/c1-3-15-20(21(26)22(23)27)19-16(24(15)12-14-8-5-4-6-9-14)10-7-11-17(19)29-13-18(25)28-2/h4-11H,3,12-13H2,1-2H3,(H2,23,27)


name: 1-Phenyl-1,3-octadecanedione
cas: 17281-74-2
chemspiderid: 78501
dtxsid: DTXSID10169410
formula: C24H38O2
inchikey: BKUAQOCVPRDREL-UHFFFAOYSA-N
norman_susdat_id: NS00025661
pubchem_cid: 87027
smiles: CCCCCCCCCCCCCCCC(=O)CC(=O)c1ccccc1
inchi:
InChI=1S/C24H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-23(25)21-24(26)22-18-15-14-16-19-22/h14-16,18-19H,2-13,17,20-21H2,1H3


name: 1,1'-(oxydiethylene)dipyridinium dichloride
cas: 17281-95-7
formula: C14H18N2O
inchikey: CIRMUZNBIDDPAH-UHFFFAOYSA-L
norman_susdat_id: NS00051585
pubchem_cid: 53435761
smiles: [Cl-].[Cl-].O(CC[N+]=1C=CC=CC1)CC[N+]=2C=CC=CC2
inchi:
InChI=1/C14H18N2O.2ClH/c1-3-7-15(8-4-1)11-13-17-14-12-16-9-5-2-6-10-16;;/h1-10H,11-14H2;2*1H/q+2;;/p-2


name: 1-tert-Butyl-3-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
cas: 172889-26-8
dtxsid: DTXSID60274306
formula: C16H19N5
inchikey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
norman_susdat_id: NS00068894
pubchem_cid: 1400
smiles: Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
inchi:
InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)


name: Pp2 (kinase inhibitor)
cas: 172889-27-9
chebiid: CHEBI:78331
dtxsid: DTXSID60274447
formula: C15H16ClN5
inchikey: PBBRWFOVCUAONR-UHFFFAOYSA-N
norman_susdat_id: NS00068457
pubchem_cid: 4878
smiles: CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21
inchi:
InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)


name: Renyfoline
cas: 1729-61-9
chemspiderid: 140964
dtxsid: DTXSID00169424
formula: C21H16N2
inchikey: WOVTUUKKGNHVFZ-UHFFFAOYSA-N
norman_susdat_id: NS00007858
pubchem_cid: 160409
smiles: NC(=N)c1ccc(C=C2c3ccccc3-c3ccccc23)cc1
inchi:
InChI=1S/C21H16N2/c22-21(23)15-11-9-14(10-12-15)13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-13H,(H3,22,23)


name: D-Galactose-6-[5-[(3(-perfluorooctyl)-1-nonylpropyl)oxy]pentylhydrogen phosphate]
cas: 172916-27-7
dtxsid: DTXSID20897313
formula: C31H45F17O10P
inchikey: XXMBMRDOCHFMET-XGZBPOEQSA-M
norman_susdat_id: NS00109812
inchi:
InChI=1/C31H46F17O10P/c1-2-3-4-5-6-7-9-12-19(56-15-10-8-11-16-57-59(54,55)58-18-21(51)23(53)22(52)20(50)17-49)13-14-24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)31(46,47)48/h17,19-23,50-53H,2-16,18H2,1H3,(H,54,55)/p-1/t19?,20-,21+,22+,23-/s2

smiles:
[H]C(O)(COP([O-])(=O)OCCCCCOC([H])(CCCCCCCCC)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)C([H])(O)C([H])(O)C([H])(O)C=O


name: (1-methylhexane-1,3,5-triyl)trisbenzene
cas: 17293-59-3
formula: C25H28
inchikey: UGXZATJBUAYFHA-UHFFFAOYSA-N
norman_susdat_id: NS00051675
pubchem_cid: 23156726
smiles: C=1C=CC(=CC1)C(C)CC(C=2C=CC=CC2)CC(C=3C=CC=CC3)C
inchi:
InChI=1/C25H28/c1-20(22-12-6-3-7-13-22)18-25(24-16-10-5-11-17-24)19-21(2)23-14-8-4-9-15-23/h3-17,20-21,25H,18-19H2,1-2H3


name: Metazachlor ESA
cas: 172960-62-2
chebiid: CHEBI:83482
chemspiderid: 28290254
dtxsid: DTXSID40891454
formula: C14H17N3O4S1
inchikey: IPVCSECPEVHQOV-UHFFFAOYSA-N
norman_susdat_id: NS00008387
pubchem_cid: 86290102
smiles: Cc1cccc(C)c1N(Cn1cccn1)C(=O)CS(O)(=O)=O
eea_notation: CAS_172960-62-2
inchi:
InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21)


name: (Benzylazanediyl)bis(2-hydroxypropane-3,1-diyl) bis(2,2-dimethyloctanoate)
cas: 172964-15-7
chemspiderid: 57510065
dtxsid: DTXSID40724718
formula: C33H57N1O6
inchikey: XIGOSJBUBGZVSV-UHFFFAOYSA-N
norman_susdat_id: NS00007600
pubchem_cid: 57370546
smiles: CCCCCCC(C)(C)C(=O)OCC(O)CN(CC(O)COC(=O)C(C)(C)CCCCCC)Cc1ccccc1
inchi:
InChI=1S/C33H57NO6/c1-7-9-11-16-20-32(3,4)30(37)39-25-28(35)23-34(22-27-18-14-13-15-19-27)24-29(36)26-40-31(38)33(5,6)21-17-12-10-8-2/h13-15,18-19,28-29,35-36H,7-12,16-17,20-26H2,1-6H3


name: 4-[3-(10H-pyrido[3,2-b][1,4]benzothiazin-10-yl)propyl]piperazine-1-ethanol dihydrochloride
cas: 17297-82-4
formula: C20H26N4OS.2ClH
inchikey: KALFCGDVOYGROY-UHFFFAOYSA-N
norman_susdat_id: NS00084901
smiles: Cl.Cl.OCCN1CCN(CCCN2c3ccccc3Sc4cccnc24)CC1
inchi:
InChI=1/C20H26N4OS.2ClH/c25-16-15-23-13-11-22(12-14-23)9-4-10-24-17-5-1-2-6-18(17)26-19-7-3-8-21-20(19)24;;/h1-3,5-8,25H,4,9-16H2;2*1H


name: N-[4-cloro-3-(t-butyloxome)phenyl-2-methyl-3-furan-carbothiamide
cas: 172998-57-1
formula: C17H19ClN2O2S
inchikey: PLGIIOKXCKDKEU-VXLYETTFSA-N
norman_susdat_id: NS00070248
pubchem_cid: 9554696
smiles: Cc1occc1C(=S)Nc1ccc(Cl)c(/C=N/OC(C)(C)C)c1
inchi:
InChI=1S/C17H19ClN2O2S/c1-11-14(7-8-21-11)16(23)20-13-5-6-15(18)12(9-13)10-19-22-17(2,3)4/h5-10H,1-4H3,(H,20,23)/b19-10+


name: Docosyltrimethylammonium chloride
cas: 17301-53-0
dtxsid: DTXSID60884964
formula: C25H54ClN
inchikey: YSJGOMATDFSEED-UHFFFAOYSA-M
norman_susdat_id: NS00075799
smiles: [Cl-].CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C
inchi:
InChI=1S/C25H54N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(2,3)4;/h5-25H2,1-4H3;1H/q+1;/p-1


name: Brucine N-oxide hydrate
cas: 17301-81-4
dtxsid: DTXSID20938270
formula: C23H26N2O5
inchikey: HHHQMKWPZAYIAE-UHFFFAOYSA-N
norman_susdat_id: NS00051596
pubchem_cid: 273111
smiles: O=C1N2C3=CC(OC)=C(OC)C=C3C45CCN6(=O)CC7=CCOC(C1)C(C7CC46)C25
inchi:
InChI=1/C23H26N2O5/c1-28-16-8-14-15(9-17(16)29-2)24-20(26)10-18-21-13-7-19-23(14,22(21)24)4-5-25(19,27)11-12(13)3-6-30-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3


cas: 17304-65-3
dtxsid: DTXSID00938278
formula: C41H53N3O8
inchikey: JNRIODYOJBONQO-UHFFFAOYSA-N
norman_susdat_id: NS00052400
pubchem_cid: 86542
smiles: O=C(O)C(N(C(=O)C)C1=CC=C(C=C1)CCCCCCCCCCCC)CC(=O)NC2=CC=C(OC)C(=C2)NC(=O)CC(=O)C3=CC=C(OC)C=C3
name:
2-[acetyl(4-dodecylphenyl)amino]-4-[[4-methoxy-3-[[3-(4-methoxyphenyl)-1,3-dioxopropyl]amino]phenyl]amino]-4-oxobutyric acid

inchi:
InChI=1/C41H53N3O8/c1-5-6-7-8-9-10-11-12-13-14-15-30-16-21-33(22-17-30)44(29(2)45)36(41(49)50)27-39(47)42-32-20-25-38(52-4)35(26-32)43-40(48)28-37(46)31-18-23-34(51-3)24-19-31/h16-26,36H,5-15,27-28H2,1-4H3,(H,42,47)(H,43,48)(H,49,50)


name: Rhoifolin
cas: 17306-46-6
chebiid: CHEBI:31227
chemspiderid: 4445347
formula: C27H30O14
inchikey: RPMNUQRUHXIGHK-PYXJVEIZSA-N
norman_susdat_id: NS00015846
pubchem_cid: 5282150
smiles: CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
inchi:
InChI=1S/C27H30O14/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/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1


name: 3,20-dioxopregn-4-en-17-ß-yl acetate
cas: 17308-02-0
formula: C23H32O4
inchikey: VTHUYJIXSMGYOQ-KOORYGTMSA-N
norman_susdat_id: NS00084998
smiles: CC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)C
inchi:
InChI=1/C23H32O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h13,18-20H,5-12H2,1-4H3


name: Oxo[(tributylstannyl)oxy]borane
cas: 17313-85-8
formula: C12H27BO2Sn
inchikey: JXCWEMJGZBYJBL-UHFFFAOYSA-N
norman_susdat_id: NS00084918
smiles: CCCC[Sn](CCCC)(CCCC)OB=O
inchi:
InChI=1/3C4H9.BO2.Sn/c3*1-3-4-2;2-1-3;/h3*1,3-4H2,2H3;;/q;;;-1;+1/rC12H27BO2Sn/c1-4-7-10-16(15-13-14,11-8-5-2)12-9-6-3/h4-12H2,1-3H3


name: Foramsulfuron
cas: 173159-57-4
chebiid: CHEBI:83502
chemspiderid: 9594484
dtxsid: DTXSID7034753
formula: C17H20N6O7S1
inchikey: PXDNXJSDGQBLKS-UHFFFAOYSA-N
norman_susdat_id: NS00000389
pubchem_cid: 11419598
smiles: O=C(Nc1nc(OC)cc(OC)n1)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C
inchi:
InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)


name: Ethylene bis(1,3-dihydro-1,3-dioxoisobenzofuran-5-carboxylate)
cas: 1732-96-3
chemspiderid: 67012
dtxsid: DTXSID40169549
formula: C20H10O10
inchikey: XQBLBHYWXZNCJZ-UHFFFAOYSA-N
norman_susdat_id: NS00025682
pubchem_cid: 74420
smiles: O=C(OCCOC(=O)c1cc2c(cc1)C(=O)OC2=O)c1cc2c(cc1)C(=O)OC2=O
inchi:
InChI=1S/C20H10O10/c21-15(9-1-3-11-13(7-9)19(25)29-17(11)23)27-5-6-28-16(22)10-2-4-12-14(8-10)20(26)30-18(12)24/h1-4,7-8H,5-6H2


name: 5-Isobenzofurancarboxylic acid, 1,3-dihydro-1,3-dioxo-, 2-(acetyloxy)-1,3-propanediyl ester
cas: 1732-97-4
chemspiderid: 67013
dtxsid: DTXSID3061928
formula: C23H14O12
inchikey: OQOUNJQHPJEYQP-UHFFFAOYSA-N
norman_susdat_id: NS00025683
pubchem_cid: 74421
smiles: CC(=O)OC(COC(=O)c1cc2c(cc1)C(=O)OC2=O)COC(=O)c1cc2c(cc1)C(=O)OC2=O
inchi:
InChI=1S/C23H14O12/c1-10(24)33-13(8-31-18(25)11-2-4-14-16(6-11)22(29)34-20(14)27)9-32-19(26)12-3-5-15-17(7-12)23(30)35-21(15)28/h2-7,13H,8-9H2,1H3


name: Clomipramine hydrochloride
cas: 17321-77-6
chebiid: CHEBI:3755
formula: C19H23ClN2.ClH
inchikey: WIMWMKZEIBHDTH-UHFFFAOYSA-N
norman_susdat_id: NS00085000
smiles: Cl.CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13
inchi:
InChI=1/C19H23ClN2.ClH/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22;/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3;1H


name: Bis(2-hydroxyethyl)[2-(stearoyloxy)ethyl]ammonium acetate
cas: 17329-61-2
formula: C24H49NO4.C2H4O2
inchikey: SKADIAAODVDROI-UHFFFAOYSA-N
norman_susdat_id: NS00084637
smiles: CCCCCCCCCCCCCCCCCC(=O)OCC[NH+](CCO)CCO.CC(=O)[O-]
inchi:
InChI=1/C24H49NO4.C2H4O2/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;1-2(3)4/h26-27H,2-23H2,1H3;1H3,(H,3,4)


name: 2-Propenoic acid, 2-[ethyl[(nonafluorobutyl)sulfonyl]amino]ethyl ester
cas: 17329-79-2
chemspiderid: 2298781
dtxsid: DTXSID3066184
formula: C11H12F9N1O4S1
inchikey: DULAHVOOPMNHFB-UHFFFAOYSA-N
norman_susdat_id: NS00011115
pubchem_cid: 3034295
smiles: C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCOC(=O)C=C)C
inchi:
InChI=1S/C11H12F9NO4S/c1-3-7(22)25-6-5-21(4-2)26(23,24)11(19,20)9(14,15)8(12,13)10(16,17)18/h3H,1,4-6H2,2H3


name: Cresol Red
cas: 1733-12-6
chebiid: CHEBI:86218
chemspiderid: 65818
dtxsid: DTXSID8061929
formula: C21H18O5S1
inchikey: OBRMNDMBJQTZHV-UHFFFAOYSA-N
norman_susdat_id: NS00020272
pubchem_cid: 73013
smiles: Cc1c(O)ccc(c1)C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(O)cc1
inchi:
InChI=1S/C21H18O5S/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26-21/h3-12,22-23H,1-2H3


name: Dodecyl(dimethyl)(naphthylmethyl)ammonium chloride
cas: 1733-96-6
dtxsid: DTXSID20938351
formula: C25H40N
inchikey: UTKUXSTWKJCLJX-UHFFFAOYSA-M
norman_susdat_id: NS00046207
pubchem_cid: 61271
smiles: [Cl-].C=1C=CC2=C(C1)C=CC=C2C[N+](C)(C)CCCCCCCCCCCC
inchi:
InChI=1/C25H40N.ClH/c1-4-5-6-7-8-9-10-11-12-15-21-26(2,3)22-24-19-16-18-23-17-13-14-20-25(23)24;/h13-14,16-20H,4-12,15,21-22H2,1-3H3;1H/q+1;/p-1


name: Thymidine 3'-benzoate
cas: 17331-53-2
dtxsid: DTXSID40938353
formula: C17H18N2O6
inchikey: CZRPYTUJUAJMJJ-BFHYXJOUSA-N
norman_susdat_id: NS00051602
pubchem_cid: 11035380
smiles: O=C(OC1CC(OC1CO)N2C=C(C(=O)NC2=O)C)C=3C=CC=CC3
inchi:
InChI=1/C17H18N2O6/c1-10-8-19(17(23)18-15(10)21)14-7-12(13(9-20)24-14)25-16(22)11-5-3-2-4-6-11/h2-6,8,12-14,20H,7,9H2,1H3,(H,18,21,23)


name: 1-(3,4-diethoxybenzyl)-6,7-diethoxyisoquinolinium sulphamate
cas: 17332-39-7
formula: C24H29NO4.H3NO3S
inchikey: ZKTOHCHQLAMMQD-UHFFFAOYSA-N
norman_susdat_id: NS00084638
smiles: CCOc1ccc(Cc2[nH+]ccc3cc(OCC)c(OCC)cc23)cc1OCC.NS(=O)(=O)[O-]
inchi:
InChI=1/C24H29NO4.H3NO3S/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20;1-5(2,3)4/h9-12,14-16H,5-8,13H2,1-4H3;(H3,1,2,3,4)


name: Aliskiren
cas: 173334-57-1
chebiid: CHEBI:601027
chemspiderid: 4591452
dtxsid: DTXSID40891494
formula: C30H53N3O6
inchikey: UXOWGYHJODZGMF-QORCZRPOSA-N
norman_susdat_id: NS00007787
pubchem_cid: 5493444
smiles: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC
inchi:
InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1


cas: 17334-55-3
chebiid: CHEBI:167398
dtxsid: DTXSID40938358
formula: C15H24
inchi: InChI=1/C15H24/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h7,10,12-13H,5-6,8-9H2,1-4H3
inchikey: MBIPADCEHSKJDQ-UHFFFAOYSA-N
norman_susdat_id: NS00051198
pubchem_cid: 28481
smiles: C1=C2CCC3C(C2(C)C(C)CC1)C3(C)C
name:
[1aR-(1aa,7a,7aa,7ba)]-1a,2,3,5,6,7,7a,7b-octahydro-1,1,7,7a-tetramethyl-1H-cyclopropa[a]naphthalene


name: 3,5-bis(ß-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride
cas: 17334-58-6
dtxsid: DTXSID00938359
formula: C27H31O15
inchikey: YQGOMJJYIKNHEM-DHJOXOLYSA-M
norman_susdat_id: NS00052402
pubchem_cid: 4999763
smiles: [Cl-].OC=1C=CC(=CC1)C2=[O+]C=3C=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C3C=C2OC5OC(CO)C(O)C(O)C5O
inchi:
InChI=1/C27H30O15.ClH/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27;/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31);1H


name: Aliskiren hydrochloride
cas: 173399-03-6
dtxsid: DTXSID3049045
formula: C30H54ClN3O6
inchikey: BSJUIBZAXCXFMZ-NATPOTRJSA-N
norman_susdat_id: NS00076279
smiles: Cl.COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
inchi:
InChI=1S/C30H53N3O6.ClH/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36;/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35);1H/t22-,23-,24-,25-;/m0./s1


name: 1-dodecylpyridinium hydrogen sulphate
cas: 17342-21-1
formula: C17H30N.HO4S
inchikey: IQDVXXOBJULTFE-UHFFFAOYSA-L
norman_susdat_id: NS00084957
smiles: CCCCCCCCCCCC[n+]1ccccc1.[O-]S(=O)(=O)[O-]
inchi:
InChI=1/C17H30N.H2O4S/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;1-5(2,3)4/h11,13-14,16-17H,2-10,12,15H2,1H3;(H2,1,2,3,4)/q+1;/p-2


name: N-(N-glycylglycyl)-DL-valine
cas: 17343-00-9
chebiid: CHEBI:163709
formula: C9H17N3O4
inchikey: OLPPXYMMIARYAL-QMMMGPOBSA-N
norman_susdat_id: NS00052460
pubchem_cid: NA
smiles: O=C(O)C(NC(=O)CNC(=O)CN)C(C)C
inchi:
InChI=1/C9H17N3O4/c1-5(2)8(9(15)16)12-7(14)4-11-6(13)3-10/h5,8H,3-4,10H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)


name: 3-phenyl-N-[1-[(phenylmethoxy)carbonyl]-L-prolyl]-L-alanine
cas: 17350-17-3
dtxsid: DTXSID40938398
formula: C22H24N2O5
inchikey: GMUYSWQSSRROPG-OALUTQOASA-N
norman_susdat_id: NS00051232
pubchem_cid: 7078922
smiles: O=C(OCC=1C=CC=CC1)N2CCCC2C(=O)NC(C(=O)O)CC=3C=CC=CC3
inchi:
InChI=1/C22H24N2O5/c25-20(23-18(21(26)27)14-16-8-3-1-4-9-16)19-12-7-13-24(19)22(28)29-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,23,25)(H,26,27)


name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl trifluoromethanesulfonate
cas: 17352-09-9
dtxsid: DTXSID00451977
formula: C9H2F18O3S
inchikey: QUAJSEUQBPUVAU-UHFFFAOYSA-N
norman_susdat_id: NS00108804
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COS(=O)(=O)C(F)(F)F
inchi:
InChI=1S/C9H2F18O3S/c10-2(11,1-30-31(28,29)9(25,26)27)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)24/h1H2


name: 4-[[4-(benzoylamino)-2,5-diethoxyphenyl]azo]-3-hydroxy-N-phenylnaphthalene-2-carboxamide
cas: 17352-47-5
formula: C34H30N4O5
inchikey: SHQSAWXLSRXNSS-UHFFFAOYSA-N
norman_susdat_id: NS00052461
pubchem_cid: NA
smiles: O=C(NC1=CC(OCC)=C(N=NC2=C(O)C(=CC=3C=CC=CC32)C(=O)NC=4C=CC=CC4)C=C1OCC)C=5C=CC=CC5
inchi:
InChI=1/C34H30N4O5/c1-3-42-29-21-28(30(43-4-2)20-27(29)36-33(40)22-13-7-5-8-14-22)37-38-31-25-18-12-11-15-23(25)19-26(32(31)39)34(41)35-24-16-9-6-10-17-24/h5-21,39H,3-4H2,1-2H3,(H,35,41)(H,36,40)


cas: 17353-03-6
dtxsid: DTXSID70938402
formula: C27H30O15
inchikey: ZEJXENDZTYVXDP-UHFFFAOYSA-N
norman_susdat_id: NS00051639
pubchem_cid: 22178437
smiles: O=C1C(O)=C(OC2=CC(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)=CC(O)=C12)C=5C=CC(O)=CC5
name:
7-[[2-O-(6-deoxy-a-L-mannopyranosyl)-ß-D-glucopyranosyl]oxy]-3,5-dihydroxy-2-(4-hydroxyphenyl)-4H-benzopyran-4-one

inchi:
InChI=1/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3


name: C11, 4 EO Carboxymethylated acid
cas: 173536-73-7
chemspiderid: 28592214
dtxsid: DTXSID90778261
formula: C19H38O6
inchikey: WLENSIKFJNRCRT-UHFFFAOYSA-N
norman_susdat_id: NS00095090
pubchem_cid: 71353529
smiles: O=C(O)COCCOCCOCCOCCCCCCCCCCC
inchi:
InChI=1S/C19H38O6/c1-2-3-4-5-6-7-8-9-10-11-22-12-13-23-14-15-24-16-17-25-18-19(20)21/h2-18H2,1H3,(H,20,21)


name: 1,4-Bis(butylamino)anthracene-9,10-dione
cas: 17354-14-2
chemspiderid: 2994956
dtxsid: DTXSID5044605
formula: C22H26N2O2
inchikey: OCQDPIXQTSYZJL-UHFFFAOYSA-N
norman_susdat_id: NS00019427
pubchem_cid: 3766139
smiles: CCCCNc1c2C(=O)c3c(cccc3)C(=O)c2c(NCCCC)cc1
inchi:
InChI=1S/C22H26N2O2/c1-3-5-13-23-17-11-12-18(24-14-6-4-2)20-19(17)21(25)15-9-7-8-10-16(15)22(20)26/h7-12,23-24H,3-6,13-14H2,1-2H3


name: N-acetyl-L-tyrosyl acetate
cas: 17355-23-6
dtxsid: DTXSID90938404
formula: C13H15NO5
inchikey: QFNMSDIRMFONHR-LBPRGKRZSA-N
norman_susdat_id: NS00051640
pubchem_cid: NA
smiles: O=C(OC(=O)C(NC(=O)C)CC1=CC=C(O)C=C1)C
inchi:
InChI=1/C13H15NO5/c1-8(15)14-12(13(18)19-9(2)16)7-10-3-5-11(17)6-4-10/h3-6,12,17H,7H2,1-2H3,(H,14,15)


cas: 173-55-3
chebiid: CHEBI:6890
formula: C26H34O8.Na
inchikey: FQISKWAFAHGMGT-SGJOWKDISA-M
norman_susdat_id: NS00083306
name:
Pregna-1,4-diene-3,20-dione, 21-(3-carboxy-1-oxopropoxy)-11,17-dihydroxy-6-methyl-, monosodium salt, (6a,11ß)-

inchi:
InChI=1/C26H34O8.Na/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24;/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31);/q;+1/p-1

smiles:
[Na+].[O-]C(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4C[C@H](C)\C1=C\C(=O)\C=C/[C@]1(C)[C@H]4[C@@H](O)C[C@]23C


name: Indoxacarb
cas: 173584-44-6
chebiid: CHEBI:38630
dtxsid: DTXSID1032690
formula: C22H17ClF3N3O7
inchikey: VBCVPMMZEGZULK-NRFANRHFSA-N
norman_susdat_id: NS00098526
pubchem_cid: 107720
smiles: COC(=O)N(C(=O)N1CO[C@]2(CC3=C(C=CC(Cl)=C3)C2=N1)C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1
inchi:
InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1


name: Bis[1-[4-(pyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one] trifumarate
cas: 17360-35-9
formula: C12H18N2O.3/2C4H4O4
inchikey: WLYYOFJEBGHKEC-VQYXCCSOSA-N
norman_susdat_id: NS00084676
smiles: OC(=O)\C=C\C(=O)O.OC(=O)\C=C\C(=O)O.OC(=O)\C=C\C(=O)O.O=C1CCCN1CC#CCN2CCCC2.O=C3CCCN3CC#CCN4CCCC4
inchi:
InChI=1/2C12H18N2O.3C4H4O4/c2*15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13;3*5-3(6)1-2-4(7)8/h2*1-2,5-11H2;3*1-2H,(H,5,6)(H,7,8)


name: Dimyristylamine
cas: 17361-44-3
chemspiderid: 78545
dtxsid: DTXSID70169638
formula: C28H59N1
inchikey: HSUGDXPUFCVGES-UHFFFAOYSA-N
norman_susdat_id: NS00021748
pubchem_cid: 87077
smiles: CCCCCCCCCCCCCCNCCCCCCCCCCCCCC
inchi:
InChI=1S/C28H59N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3


name: 9,10-Anthracenedione, 1-amino-4-(cyclohexylamino)-2-[(2-hydroxyethyl)thio]-
cas: 17362-05-9
chemspiderid: 78546
dtxsid: DTXSID2066193
formula: C22H24N2O3S1
inchikey: CBPYVXPFDNCXPY-UHFFFAOYSA-N
norman_susdat_id: NS00025703
pubchem_cid: 87078
smiles: Nc1c(SCCO)cc(NC2CCCCC2)c2c1C(=O)c1c(cccc1)C2=O
inchi:
InChI=1S/C22H24N2O3S/c23-20-17(28-11-10-25)12-16(24-13-6-2-1-3-7-13)18-19(20)22(27)15-9-5-4-8-14(15)21(18)26/h4-5,8-9,12-13,24-25H,1-3,6-7,10-11,23H2


name: D-Glucose, 1-(dihydrogen phosphate), sodium salt
cas: 17364-14-6
formula: C6H13O9P.xNa
inchikey: YSLVOZPKBHMBRV-UHFFFAOYSA-M
norman_susdat_id: NS00085771
smiles: OCC1OC(OP(=O)(O)O[Na])C(O)C(O)C1O
inchi:
InChI=1/C6H13O9P.Na/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13;/h2-10H,1H2,(H2,11,12,13);/q;+1/p-1/rC6H12NaO9P/c7-16-17(12,13)15-6-5(11)4(10)3(9)2(1-8)14-6/h2-6,8-11H,1H2,(H,12,13)


name: Monosodium N2-[(benzyloxy)carbonyl]-L-argininate
cas: 17364-44-2
formula: C14H20N4O4.Na
inchikey: DHDSGWPJSDPUKI-MERQFXBCSA-M
norman_susdat_id: NS00084958
smiles: [Na+].NC(=N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)[O-]
inchi:
InChI=1/C14H20N4O4.Na/c15-13(16)17-8-4-7-11(12(19)20)18-14(21)22-9-10-5-2-1-3-6-10;/h1-3,5-6,11H,4,7-9H2,(H,18,21)(H,19,20)(H4,15,16,17);/q;+1/p-1


name: N-Octadecyl-p-toluenesulphonamide
cas: 17369-09-4
chemspiderid: 78549
dtxsid: DTXSID00169641
formula: C25H45N1O2S1
inchikey: WCUBBMIUIPEPOH-UHFFFAOYSA-N
norman_susdat_id: NS00025704
pubchem_cid: 87082
smiles: CCCCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc(C)cc1
inchi:
InChI=1S/C25H45NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29(27,28)25-21-19-24(2)20-22-25/h19-22,26H,3-18,23H2,1-2H3


name: Tris(2-hydroxyethyl)ammonium 2-(2,4,5-trichlorophenoxy)propionate
cas: 17369-89-0
formula: C9H7Cl3O3.C6H15NO3
inchikey: IANQCWWLVIJHNX-UHFFFAOYSA-N
norman_susdat_id: NS00084966
smiles: CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)[O-].OCC[NH+](CCO)CCO
inchi:
InChI=1/C9H7Cl3O3.C6H15NO3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12;8-4-1-7(2-5-9)3-6-10/h2-4H,1H3,(H,13,14);8-10H,1-6H2


name: ß-methyl-a,a-diphenylpiperidine-1-butyronitrile
cas: 17371-45-8
formula: C22H26N2
inchikey: HGKFSYSKZCQWHP-UHFFFAOYSA-N
norman_susdat_id: NS00051160
pubchem_cid: 86560
smiles: N#CC(C=1C=CC=CC1)(C=2C=CC=CC2)C(C)CN3CCCCC3
inchi:
InChI=1/C22H26N2/c1-19(17-24-15-9-4-10-16-24)22(18-23,20-11-5-2-6-12-20)21-13-7-3-8-14-21/h2-3,5-8,11-14,19H,4,9-10,15-17H2,1H3


cas: 1737-13-1
formula: C15H8CrN4O9S.Na
inchikey: ZBZTUEYTOLKBRK-UHFFFAOYSA-J
norman_susdat_id: NS00082183
smiles: O[Cr]1OC2=C(N=Nc3cc(cc(c3O1)N(=O)=O)S(=O)(=O)O[Na])C(=O)Nc4ccccc24
name:
Sodium hydroxy[4-hydroxy-3-nitro-5-[(1,2,3,4-tetrahydro-2,4-dioxoquinolin-3-yl)azo]benzenesulphonato(3-)]chromate(1-)

inchi:
InChI=1/C15H10N4O8S.Cr.Na.H2O/c20-13-8-3-1-2-4-9(8)16-15(22)12(13)18-17-10-5-7(28(25,26)27)6-11(14(10)21)19(23)24;;;/h1-6,21H,(H2,16,20,22)(H,25,26,27);;;1H2/q;+3;+1;/p-4/rC15H8CrN4NaO9S/c21-30-31(26,27)7-5-10-14(11(6-7)20(24)25)29-16(23)28-13-8-3-1-2-4-9(8)17-15(22)12(13)19-18-10/h1-6,23H,(H,17,22)


name: Disodium 2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate
cas: 17372-87-1
chebiid: CHEBI:52053
formula: C20H8Br4O5.2Na
inchikey: SEACYXSIPDVVMV-UHFFFAOYSA-L
norman_susdat_id: NS00085665
smiles: [Na+].[Na+].[O-]C(=O)c1ccccc1C2=C3C=C(Br)C(=O)C(=C3Oc4c(Br)c([O-])c(Br)cc24)Br
inchi:
InChI=1/C20H8Br4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2


name: Potassium pentadecanoate
cas: 17378-35-7
formula: C15H30O2.K
inchi: InChI=1/5C10H20O2.5K/c5*1-2-3-4-5-6-7-8-9-10(11)12;;;;;/h5*2-9H2,1H3,(H,11,12);;;;;/q;;;;;5*+1/p-5
inchikey: OLIBYIKUCQKQNX-UHFFFAOYSA-I
norman_susdat_id: NS00084881
smiles:
[K+].[K+].[K+].[K+].[K+].CCCCCCCCCC(=O)[O-].CCCCCCCCCC(=O)[O-].CCCCCCCCCC(=O)[O-].CCCCCCCCCC(=O)[O-].CCCCCCCCCC(=O)[O-]


name: Potassium heptadecanoate
cas: 17378-36-8
formula: C17H34O2.K
inchikey: CRIUUNKPCBPXOJ-UHFFFAOYSA-G
norman_susdat_id: NS00084882
inchi:
InChI=1/7C10H20O2.7K/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:
[K+].[K+].[K+].[K+].[K+].[K+].[K+].CCCCCCCCCC(=O)[O-].CCCCCCCCCC(=O)[O-].CCCCCCCCCC(=O)[O-].CCCCCCCCCC(=O)[O-].CCCCCCCCCC(=O)[O-].CCCCCCCCCC(=O)[O-].CCCCCCCCCC(=O)[O-]


name: Gymnodimine A
cas: 173792-58-0
chemspiderid: 9823876
dtxsid: DTXSID60880103
formula: C32H45N1O4
inchikey: DVXZVCNEGRKLMW-UHFFFAOYSA-N
norman_susdat_id: NS00003446
pubchem_cid: NA
smiles: CC1CC2CCC(O)C(C)=CC3C(C)=C(CCC33CCCN=C3CCC=C(C)C1O2)C1OC(=O)C(C)=C1
inchi:
InChI=1S/C32H45NO4/c1-19-8-6-9-29-32(13-7-15-33-29)14-12-25(28-18-22(4)31(35)37-28)23(5)26(32)17-20(2)27(34)11-10-24-16-21(3)30(19)36-24/h8,17-18,21,24,26-28,30,34H,6-7,9-16H2,1-5H3


name: 3,6-bis(o-sulphophenylazo)-4,5-dihydroxynaphthalene-2,7-disulphonic acid
cas: 1738-02-9
formula: C22H16N4O14S4
inchikey: ILROUJLNAZOVJV-UHFFFAOYSA-N
norman_susdat_id: NS00093554
smiles: OS(=O)(=O)c4ccccc4N=Nc1c(O)c3c(cc1S(O)(=O)=O)cc(c(N=Nc2ccccc2S(O)(=O)=O)c3O)S(O)(=O)=O
inchi:
InChI=1/C22H16N4O14S4/c27-21-18-11(9-16(43(35,36)37)19(21)25-23-12-5-1-3-7-14(12)41(29,30)31)10-17(44(38,39)40)20(22(18)28)26-24-13-6-2-4-8-15(13)42(32,33)34/h1-10,27-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)


name: O-benzyl-3-phenyl-L-alanine toluene-4-sulphonate
cas: 1738-78-9
formula: C16H17NO2.C7H8O3S
inchikey: ZLZGBBIPWXUQST-RSAXXLAASA-N
norman_susdat_id: NS00081919
smiles: Cc1ccc(cc1)S(=O)(=O)O.N[C@@H](Cc2ccccc2)C(=O)OCc3ccccc3
inchi:
InChI=1/C16H17NO2.C7H8O3S/c17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,15H,11-12,17H2;2-5H,1H3,(H,8,9,10)


name: N-Benzyloxycarbonylglycine 4-nitrophenyl ester
cas: 1738-86-9
chemspiderid: 14856
dtxsid: DTXSID30169659
formula: C16H14N2O6
inchikey: LHFNPUGRSYOPLF-UHFFFAOYSA-N
norman_susdat_id: NS00025708
pubchem_cid: 15616
smiles: [O-][N+](=O)c1ccc(OC(=O)CNC(=O)OCc2ccccc2)cc1
inchi:
InChI=1S/C16H14N2O6/c19-15(24-14-8-6-13(7-9-14)18(21)22)10-17-16(20)23-11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,17,20)


name: p-Nitrophenyl N-((benzyloxy)carbonyl)-L-leucinate
cas: 1738-87-0
chemspiderid: 88135
dtxsid: DTXSID40169660
formula: C20H22N2O6
inchikey: UALXQWNUXKECJD-SFHVURJKSA-N
norman_susdat_id: NS00025709
pubchem_cid: 97647
smiles: CC(C)CC(NC(=O)OCc1ccccc1)C(=O)Oc1ccc(cc1)[N+](=O)[O-]
inchi:
InChI=1S/C20H22N2O6/c1-14(2)12-18(21-20(24)27-13-15-6-4-3-5-7-15)19(23)28-17-10-8-16(9-11-17)22(25)26/h3-11,14,18H,12-13H2,1-2H3,(H,21,24)/t18-/m0/s1


name: Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium, 5,6-dihydro-9-hydroxy-10-methoxy-
cas: 17388-19-1
chemspiderid: 65548
dtxsid: DTXSID90169675
formula: C19H16NO4
inchikey: GLYPKDKODVRYGP-UHFFFAOYSA-O
norman_susdat_id: NS00094834
pubchem_cid: 72704
smiles: COC1=C(O)C2=C[N+]3=C(C=C2C=C1)C1=CC2=C(OCO2)C=C1CC3
inchi:
InChI=1S/C19H15NO4/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21/h2-3,6-9H,4-5,10H2,1H3/p+1


name: 3-ethyl-2-[3-(3-ethyl-3H-benzothiazol-2-ylidene)prop-1-enyl]benzothiazolium bromide
cas: 17389-14-9
dtxsid: DTXSID50884973
formula: C21H21N2S2
inchikey: XMMSIZBVTLPHSO-UHFFFAOYSA-M
norman_susdat_id: NS00051652
pubchem_cid: NA
smiles: [Br-].S1C=2C=CC=CC2N(C1=CC=CC=3SC=4C=CC=CC4[N+]3CC)CC
inchi:
InChI=1/C21H21N2S2.BrH/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1


name: Atrasentan
cas: 173937-91-2
chebiid: CHEBI:135810
dtxsid: DTXSID40870204
formula: C29H38N2O6
inchikey: MOTJMGVDPWRKOC-QPVYNBJUSA-N
norman_susdat_id: NS00069259
pubchem_cid: 159594
smiles: CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
inchi:
InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m1/s1


name: Propanedioic acid, [(1,3-benzodioxol-5-ylamino)methylene]-, diethyl ester
cas: 17394-77-3
chemspiderid: 78071
dtxsid: DTXSID7066194
formula: C15H17N1O6
inchikey: XQBHPGINZRUJMP-UHFFFAOYSA-N
norman_susdat_id: NS00025713
pubchem_cid: 86562
smiles: CCOC(=O)C(=CNc1cc2c(OCO2)cc1)C(=O)OCC
inchi:
InChI=1S/C15H17NO6/c1-3-19-14(17)11(15(18)20-4-2)8-16-10-5-6-12-13(7-10)22-9-21-12/h5-8,16H,3-4,9H2,1-2H3


name: 7-bromo-6-chloro-3-[3-(3-hydroxy-2-piperidyl)-2-oxopropyl]quinazolin-4(3H)-one monohydrobromide
cas: 17395-31-2
formula: C16H17BrClN3O3.BrH
inchikey: SJUWEPZBTXEUMU-UHFFFAOYSA-N
norman_susdat_id: NS00084883
smiles: Br.OC1CCCNC1CC(=O)CN2C=Nc3cc(Br)c(Cl)cc3C2=O
inchi:
InChI=1/C16H17BrClN3O3.BrH/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14;/h5-6,8,14-15,19,23H,1-4,7H2;1H


name: Cerulenin
cas: 17397-89-6
chebiid: CHEBI:171741
chemspiderid: 4445281
dtxsid: DTXSID2040995
formula: C12H17N1O3
inchikey: GVEZIHKRYBHEFX-NQQPLRFYSA-N
norman_susdat_id: NS00025714
pubchem_cid: 5282054
smiles: C/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(=O)N
inchi:
InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1


name: Pyrinoline
cas: 1740-22-3
chebiid: CHEBI:135675
chemspiderid: 2314542
dtxsid: DTXSID00169742
formula: C27H20N4O1
inchikey: NCZXKYCNHGRFHE-UHFFFAOYSA-N
norman_susdat_id: NS00007196
pubchem_cid: 3052765
smiles: OC(C1=CC(C=C1)=C(c1ccccn1)c1ccccn1)(c1ccccn1)c1ccccn1
inchi:
InChI=1S/C27H20N4O/c32-27(24-11-3-7-17-30-24,25-12-4-8-18-31-25)21-14-13-20(19-21)26(22-9-1-5-15-28-22)23-10-2-6-16-29-23/h1-19,32H


name: Bevirimat
cas: 174022-42-5
chebiid: CHEBI:65484
dtxsid: DTXSID20169749
formula: C36H56O6
inchikey: YJEJKUQEXFSVCJ-WRFMNRASSA-N
norman_susdat_id: NS00069609
pubchem_cid: 457928
inchi:
InChI=1S/C36H56O6/c1-21(2)22-12-17-36(30(40)41)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(42-27(37)20-31(3,4)29(38)39)32(5,6)24(33)13-16-35(25,34)9/h22-26,28H,1,10-20H2,2-9H3,(H,38,39)(H,40,41)/t22-,23+,24-,25+,26-,28+,33-,34+,35+,36-/m0/s1

smiles:
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12


name: alpha-Tomatine
cas: 17406-45-0
chebiid: CHEBI:9630
chemspiderid: 26536
dtxsid: DTXSID5040413
formula: C50H83N1O21
inchikey: REJLGAUYTKNVJM-SGXCCWNXSA-N
norman_susdat_id: NS00025717
pubchem_cid: 28523
inchi:
InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23+,24+,25-,26-,27-,28-,29+,30+,31+,32-,33+,34+,35+,36+,37+,38+,39-,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1

smiles:
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@]21CC[C@H](C)CN2


name: beta-Tomatine
cas: 17406-46-1
chemspiderid: 57343581
formula: C45H75NO17
inchikey: DMUPZSDWJVULSC-MMQVRIEESA-N
norman_susdat_id: NS00094317
smiles:
C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)C)NC1


name: 2-Methyl-1,4-phenylene bis{4-[3-(acryloyloxy)propoxy]benzoate}
cas: 174063-87-7
chemspiderid: 19645428
dtxsid: DTXSID20609877
formula: C33H32O10
inchikey: ISSYGWIDLYOJEN-UHFFFAOYSA-N
norman_susdat_id: NS00003032
pubchem_cid: 20807398
smiles: Cc1cc(OC(=O)c2ccc(OCCCOC(=O)C=C)cc2)ccc1OC(=O)c1ccc(OCCCOC(=O)C=C)cc1
inchi:
InChI=1S/C33H32O10/c1-4-30(34)40-20-6-18-38-26-12-8-24(9-13-26)32(36)42-28-16-17-29(23(3)22-28)43-33(37)25-10-14-27(15-11-25)39-19-7-21-41-31(35)5-2/h4-5,8-17,22H,1-2,6-7,18-21H2,3H3


name: (diphenylsilylene)bis(oxy-2,1-ethanediyl) bismethacrylate
cas: 17407-08-8
dtxsid: DTXSID30169755
formula: C24H28O6Si
inchikey: WANDANCIWZILMQ-UHFFFAOYSA-N
norman_susdat_id: NS00051174
pubchem_cid: 87093
smiles: O=C(OCCO[Si](OCCOC(=O)C(=C)C)(C=1C=CC=CC1)C=2C=CC=CC2)C(=C)C
inchi:
InChI=1/C24H28O6Si/c1-19(2)23(25)27-15-17-29-31(21-11-7-5-8-12-21,22-13-9-6-10-14-22)30-18-16-28-24(26)20(3)4/h5-14H,1,3,15-18H2,2,4H3


cas: 17407-37-3
formula: C33H54O5
inchikey: IELOKBJPULMYRW-UHFFFAOYSA-N
norman_susdat_id: NS00085666
smiles: CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2c(C)c(OC(=O)CCC(=O)O)c(C)c(C)c2O1
name:
[3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl] hydrogen succinate

inchi:
InChI=1/C33H54O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-33(8)21-19-28-27(7)31(25(5)26(6)32(28)38-33)37-30(36)18-17-29(34)35/h22-24H,9-21H2,1-8H3,(H,34,35)


name: N-Allylperfluoro-2-(2-propoxypropoxy)propanamide
cas: 174080-50-3
dtxsid: DTXSID10897544
formula: C12H6F17NO3
inchikey: BUSXJIQRFNBMLP-UHFFFAOYSA-N
norman_susdat_id: NS00109468
smiles: FC(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(=O)NCC=C)C(F)(F)F
inchi:
InChI=1/C12H6F17NO3/c1-2-3-30-4(31)5(13,8(17,18)19)32-12(28,29)7(16,10(23,24)25)33-11(26,27)6(14,15)9(20,21)22/h2H,1,3H2,(H,30,31)


name: p-morpholinobenzenediazonium chloride, compound with zinc chloride
cas: 17409-52-8
formula: C10H12N3O.xCl2Zn.Cl
inchikey: MVZAGZKHDFJNHJ-UHFFFAOYSA-K
norman_susdat_id: NS00084984
smiles: [Cl-].[Cl-].[Cl-].[Zn+2].N#[N+]c1ccc(cc1)N2CCOCC2
inchi:
InChI=1/C10H12N3O.3ClH.Zn/c11-12-9-1-3-10(4-2-9)13-5-7-14-8-6-13;;;;/h1-4H,5-8H2;3*1H;/q+1;;;;+2/p-3


cas: 174125-96-3
dtxsid: DTXSID30882912
norman_susdat_id: NS00109973
name:
2-Propenoic acid, 2-methyl-, 2-(dimethylamino)ethyl ester, polymers with .delta.-.omega.-perfluoro-C10-16-alkyl acrylate and vinyl acetate


name: Aristolochic acid-D
cas: 17413-38-6
chemspiderid: 141622
dtxsid: DTXSID40169766
formula: C17H11NO8
inchikey: PADIFGYTAXNCRK-UHFFFAOYSA-N
norman_susdat_id: NS00094697
pubchem_cid: 161218
smiles: COC1=CC(O)=CC2=C3C4=C(OCO4)C=C(C(O)=O)C3=C(C=C12)[N+]([O-])=O
inchi:
InChI=1S/C17H11NO8/c1-24-12-3-7(19)2-9-8(12)4-11(18(22)23)14-10(17(20)21)5-13-16(15(9)14)26-6-25-13/h2-5,19H,6H2,1H3,(H,20,21)


name: 3-pyridylmethyl 2-(4-chlorophenoxy)-2-methylpropionate hydrochloride
cas: 17413-51-3
formula: C16H16ClNO3.ClH
inchikey: MTTOJXKYQMOKBL-UHFFFAOYSA-N
norman_susdat_id: NS00085692
smiles: Cl.CC(C)(Oc1ccc(Cl)cc1)C(=O)OCc2cccnc2
inchi:
InChI=1/C16H16ClNO3.ClH/c1-16(2,21-14-7-5-13(17)6-8-14)15(19)20-11-12-4-3-9-18-10-12;/h3-10H,11H2,1-2H3;1H


name: 1-Dodecanesulfonamide, N-(4-methylphenyl)-
cas: 17417-32-2
chemspiderid: 19202240
formula: C19H33N1O2S1
inchikey: JKWPCVDUIXRKJZ-UHFFFAOYSA-N
norman_susdat_id: NS00025723
pubchem_cid: 20576485
smiles: CCCCCCCCCCCCS(=O)(=O)Nc1ccc(cc1)C
inchi:
InChI=1S/C19H33NO2S/c1-3-4-5-6-7-8-9-10-11-12-17-23(21,22)20-19-15-13-18(2)14-16-19/h13-16,20H,3-12,17H2,1-2H3


name: C.I. Disperse Red 60
cas: 17418-58-5
chemspiderid: 26544
dtxsid: DTXSID2025210
formula: C20H13N1O4
inchikey: MHXFWEJMQVIWDH-UHFFFAOYSA-N
norman_susdat_id: NS00004858
pubchem_cid: 28531
smiles: Nc1c(Oc2ccccc2)cc(O)c2C(=O)c3ccccc3C(=O)c12
inchi:
InChI=1S/C20H13NO4/c21-18-15(25-11-6-2-1-3-7-11)10-14(22)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23/h1-10,22H,21H2


name: 9,10-Anthracenedione, 1-amino-4-hydroxy-2-(2-phenoxyethoxy)-
cas: 17418-59-6
chemspiderid: 78574
dtxsid: DTXSID7066196
formula: C22H17N1O5
inchikey: QIQBPLFYOLFHTB-UHFFFAOYSA-N
norman_susdat_id: NS00021752
pubchem_cid: 87107
smiles: Nc1c(OCCOc2ccccc2)cc(O)c2c1C(=O)c1c(cccc1)C2=O
inchi:
InChI=1S/C22H17NO5/c23-20-17(28-11-10-27-13-6-2-1-3-7-13)12-16(24)18-19(20)22(26)15-9-5-4-8-14(15)21(18)25/h1-9,12,24H,10-11,23H2


name: 4,5-Diamino-9,10-dihydro-1,8-dihydroxy-9,10-dioxoanthracene-2,6-disulphonic acid
cas: 17418-72-3
chemspiderid: 72904
dtxsid: DTXSID70169779
formula: C14H10N2O10S2
inchikey: WKMGHKXPMKHFLG-UHFFFAOYSA-N
norman_susdat_id: NS00025724
pubchem_cid: 80744
smiles: Nc1cc(c(O)c2c1C(=O)c1c(N)cc(c(O)c1C2=O)S(=O)(=O)O)S(=O)(=O)O
inchi:
InChI=1S/C14H10N2O10S2/c15-3-1-5(27(21,22)23)11(17)9-7(3)13(19)8-4(16)2-6(28(24,25)26)12(18)10(8)14(9)20/h1-2,17-18H,15-16H2,(H,21,22,23)(H,24,25,26)


name: 3-methyl-2-[3-(3-methyl-3H-benzothiazol-2-ylidene)prop-1-enyl]benzothiazolium iodide
cas: 1742-91-2
dtxsid: DTXSID40938479
formula: C19H17N2S2
inchikey: FRYGPXUFBOGTFP-UHFFFAOYSA-M
norman_susdat_id: NS00046266
pubchem_cid: NA
smiles: [I-].S1C=2C=CC=CC2N(C1=CC=CC=3SC=4C=CC=CC4[N+]3C)C
inchi:
InChI=1/C19H17N2S2.HI/c1-20-14-8-3-5-10-16(14)22-18(20)12-7-13-19-21(2)15-9-4-6-11-17(15)23-19;/h3-13H,1-2H3;1H/q+1;/p-1


name: Sodium trihydrogen ethylenediaminetetraacetate
cas: 17421-79-3
formula: C10H16N2O8.Na
inchikey: HLWRUJAIJJEZDL-UHFFFAOYSA-J
norman_susdat_id: NS00084648
smiles: [Na+].[O-]C(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]
inchi:
InChI=1/C10H16N2O8.Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;+1/p-4


name: Oxpoconazole fumerate
cas: 174212-12-5
chemspiderid: 11677302
dtxsid: DTXSID8058322
formula: C19H24Cl1N3O2
inchikey: IKNXXTIMVROREQ-WXXKFALUNA-N
norman_susdat_id: NS00025727
pubchem_cid: NA
inchi:
InChI=1S/C19H24ClN3O2/c1-18(2)13-25-19(3,23(18)17(24)22-12-11-21-14-22)10-4-5-15-6-8-16(20)9-7-15/h6-9,11-12,14H,4-5,10,13H2,1-3H3/t19-/m0/s1

smiles:
[O-]C(=O)/C=C/C(=O)[O-].CC1(C)COC(C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1.CC1(C)COC(C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1


name: Tris(2-ethylhexyl)phosphine
cas: 17423-52-8
dtxsid: DTXSID10938481
formula: C24H51P
inchikey: UTAXICGCDMYKKJ-UHFFFAOYSA-N
norman_susdat_id: NS00051716
pubchem_cid: 86565
smiles: P(CC(CC)CCCC)(CC(CC)CCCC)CC(CC)CCCC
inchi:
InChI=1/C24H51P/c1-7-13-16-22(10-4)19-25(20-23(11-5)17-14-8-2)21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3


name: Andrastin A
cas: 174232-42-9
dtxsid: DTXSID70938482
formula: C28H38O7
inchikey: GRBXNADBNJGZRK-GJEDHNSHSA-N
norman_susdat_id: NS00097084
inchi:
InChI=1S/C28H38O7/c1-15-13-19-25(6,28(23(33)34-8)22(32)16(2)21(31)26(15,28)7)11-9-18-24(4,5)20(35-17(3)30)10-12-27(18,19)14-29/h13-14,16,18-20H,9-12H2,1-8H3/t16?,18-,19-,20+,25+,26+,27+,28-/m1/s1

smiles:
CC1C(=O)[C@@]2(C(=C[C@@H]3[C@@]([C@@]2(C1=O)C(=O)OC)(CC[C@H]4[C@]3(CC[C@@H](C4(C)C)OC(=O)C)C=O)C)C)C


name: Biricodar
cas: 174254-13-8
chebiid: CHEBI:135847
dtxsid: DTXSID50893944
formula: C34H41N3O7
inchikey: CGVWPQOFHSAKRR-NDEPHWFRSA-N
norman_susdat_id: NS00069635
pubchem_cid: 3037617
smiles: COc1cc(C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(CCCc2cccnc2)CCCc2cccnc2)cc(OC)c1OC
inchi:
InChI=1S/C34H41N3O7/c1-41-29-20-26(21-30(42-2)32(29)43-3)31(38)33(39)37-19-5-4-16-28(37)34(40)44-27(14-6-10-24-12-8-17-35-22-24)15-7-11-25-13-9-18-36-23-25/h8-9,12-13,17-18,20-23,27-28H,4-7,10-11,14-16,19H2,1-3H3/t28-/m0/s1


name: N-Cyclohexyldocosanamide
cas: 17427-97-3
chemspiderid: 78580
dtxsid: DTXSID20169805
formula: C28H55N1O1
inchikey: YGGHZTWWVJKFIT-UHFFFAOYSA-N
norman_susdat_id: NS00019707
pubchem_cid: 87113
smiles: CCCCCCCCCCCCCCCCCCCCCC(=O)NC1CCCCC1
inchi:
InChI=1S/C28H55NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-28(30)29-27-24-21-20-22-25-27/h27H,2-26H2,1H3,(H,29,30)


name: b-Estradiol-17-acetat
cas: 1743-60-8
chebiid: CHEBI:91592
chemspiderid: 546027
formula: C20H26O3
inchikey: QAHOQNJVHDHYRN-UHFFFAOYSA-N
norman_susdat_id: NS00006227
pubchem_cid: 628698
smiles: CC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C
inchi:
InChI=1S/C20H26O3/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/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3


name: Oleic acid, compound with dodecylamine (1:1)
cas: 17430-82-9
formula: C18H34O2.C12H27N
inchikey: YGNMKCIQDOADAV-KVVVOXFISA-N
norman_susdat_id: NS00085014
smiles: CCCCCCCCCCCCN.CCCCCCCC\C=C/CCCCCCCC(=O)O
inchi:
InChI=1/C18H34O2.C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-13H2,1H3


name: 1,4-Dinicotinoylpiperazine
cas: 17433-19-1
chemspiderid: 78582
dtxsid: DTXSID90169817
formula: C16H16N4O2
inchikey: DZUBOXRMAQRSPL-UHFFFAOYSA-N
norman_susdat_id: NS00025733
pubchem_cid: 87115
smiles: O=C(N1CCN(CC1)C(=O)c1cccnc1)c1cccnc1
inchi:
InChI=1S/C16H16N4O2/c21-15(13-3-1-5-17-11-13)19-7-9-20(10-8-19)16(22)14-4-2-6-18-12-14/h1-6,11-12H,7-10H2


name: Mozenavir
cas: 174391-92-5
dtxsid: DTXSID40169822
formula: C33H36N4O3
inchikey: KYRSNWPSSXSNEP-ZRTHHSRSSA-N
norman_susdat_id: NS00069362
pubchem_cid: 154044
smiles: Nc1cccc(CN2C(=O)N(Cc3cccc(N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
inchi:
InChI=1S/C33H36N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1


name: Amiloride hydrochloride [USAN:USP]
cas: 17440-83-4
chebiid: CHEBI:2640
dtxsid: DTXSID80169826
formula: C6H13Cl2N7O3
inchikey: LTKVFMLMEYCWMK-UHFFFAOYSA-N
norman_susdat_id: NS00076406
smiles: O.O.Cl.NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1
inchi:
InChI=1S/C6H8ClN7O.ClH.2H2O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11;;;/h(H4,8,9,13)(H4,10,11,14,15);1H;2*1H2


name: Edotecarin
cas: 174402-32-5
dtxsid: DTXSID40870123
formula: C29H28N4O11
inchikey: QMVPQBFHUJZJCS-NTKFZFFISA-N
norman_susdat_id: NS00069638
pubchem_cid: 9808998
inchi:
InChI=1S/C29H28N4O11/c34-7-10(8-35)31-33-27(42)20-18-13-3-1-11(37)5-15(13)30-22(18)23-19(21(20)28(33)43)14-4-2-12(38)6-16(14)32(23)29-26(41)25(40)24(39)17(9-36)44-29/h1-6,10,17,24-26,29-31,34-41H,7-9H2/t17-,24-,25+,26-,29-/m1/s1

smiles:
O=C1c2c(c3c4ccc(O)cc4n([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO


name: Tipranavir
cas: 174484-41-4
chebiid: CHEBI:63628
chemspiderid: 58539
dtxsid: DTXSID6048622
formula: C31H33F3N2O5S1
inchikey: SUJUHGSWHZTSEU-FYBSXPHGSA-N
norman_susdat_id: NS00015496
pubchem_cid: 54682461
smiles: CCCC1(CC(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)O)CCC4=CC=CC=C4
inchi:
InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3/t25-,30-/m1/s1


name: 1-(allyloxy)-2-methyl-1-oxopropan-2-yl 2-chloro-5-nitrobenzoate
cas: 174489-76-0
chemspiderid: 9957073
formula: C14H14Cl1N1O6
inchikey: WPERCSAKEFXBRC-UHFFFAOYSA-N
norman_susdat_id: NS00007122
pubchem_cid: 11782392
smiles: CC(C)(OC(=O)c1cc(ccc1Cl)[N+]([O-])=O)C(=O)OCC=C
inchi:
InChI=1S/C14H14ClNO6/c1-4-7-21-13(18)14(2,3)22-12(17)10-8-9(16(19)20)5-6-11(10)15/h4-6,8H,1,7H2,2-3H3


name: 16-a-bromo-20-oxopregn-5-en-3-ß-yl acetate
cas: 17449-92-2
dtxsid: DTXSID60938517
formula: C23H33BrO3
inchikey: USMVITRIRORNNZ-LXGBQXIBSA-N
norman_susdat_id: NS00052439
pubchem_cid: 21116222
smiles: O=C(OC1CC2=CCC3C(CCC4(C)C(C(=O)C)C(Br)CC34)C2(C)CC1)C
inchi:
InChI=1/C23H33BrO3/c1-13(25)21-20(24)12-19-17-6-5-15-11-16(27-14(2)26)7-9-22(15,3)18(17)8-10-23(19,21)4/h5,16-21H,6-12H2,1-4H3


name: N,N'-bis(Perfluorononanoyl)1,6-hexanediamine
cas: 174495-83-1
dtxsid: DTXSID60897054
formula: C24H14F34N2O2
inchikey: ITKZNLZORZOOLJ-UHFFFAOYSA-N
norman_susdat_id: NS00111165
inchi:
InChI=1S/C24H14F34N2O2/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(61)59-5-3-1-2-4-6-60-8(62)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/h1-6H2,(H,59,61)(H,60,62)

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(=O)NCCCCCCNC(=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


name: 3-ethyl-2-[3-(3-ethyl-3H-benzothiazol-2-ylidene)-2-methylprop-1-enyl]benzothiazolium bromide
cas: 1745-32-0
formula: C22H23N2S2.Br
inchikey: MUBAIQNAOOUIDW-UHFFFAOYSA-M
norman_susdat_id: NS00082228
smiles: [Br-].CC[n+]3c4ccccc4sc3C=C(C)C=C2Sc1ccccc1N2CC
inchi:
InChI=1/C22H23N2S2.BrH/c1-4-23-17-10-6-8-12-19(17)25-21(23)14-16(3)15-22-24(5-2)18-11-7-9-13-20(18)26-22;/h6-15H,4-5H2,1-3H3;1H/q+1;/p-1


name: Phenol, 4,4'-(1-methylethylidene)bis[2-(2-propenyl)-
cas: 1745-89-7
chemspiderid: 67046
dtxsid: DTXSID1061942
formula: C21H24O2
inchikey: WOCGGVRGNIEDSZ-UHFFFAOYSA-N
norman_susdat_id: NS00002243
pubchem_cid: 74457
smiles: CC(C)(c1ccc(O)c(CC=C)c1)c1ccc(O)c(CC=C)c1
inchi:
InChI=1S/C21H24O2/c1-5-7-15-13-17(9-11-19(15)22)21(3,4)18-10-12-20(23)16(14-18)8-6-2/h5-6,9-14,22-23H,1-2,7-8H2,3-4H3


name: 1-Octadecyl-1H-pyrrole-2,5-dione
cas: 17450-30-5
chemspiderid: 78585
dtxsid: DTXSID50169838
formula: C22H39N1O2
inchikey: HOLZCMFSCBLOLX-UHFFFAOYSA-N
norman_susdat_id: NS00025737
pubchem_cid: 87118
smiles: CCCCCCCCCCCCCCCCCCN1C(=O)C=CC1=O
inchi:
InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21(24)18-19-22(23)25/h18-19H,2-17,20H2,1H3


name: Ethyl (S)-1,3-dihydro-a-[(4-nitrophenyl)methyl]-1,3-dioxo-2H-isoindole-2-acetate
cas: 17451-67-1
formula: C19H17N2O6
inchikey: RVEIAMZETABDBE-INIZCTEOSA-N
norman_susdat_id: NS00051622
pubchem_cid: 21116223
smiles: O=C(OCC)C(N1C(=O)C=2C=CC=CC2C1=O)CC3=CC=C(C=C3)[N+](=O)[O-]
inchi:
InChI=1/C19H16N2O6/c1-2-27-19(24)16(11-12-7-9-13(10-8-12)21(25)26)20-17(22)14-5-3-4-6-15(14)18(20)23/h3-10,16H,2,11H2,1H3


name: 5-[4-bromo-1-methyl-5-(trifluoromethyl)-1h-pyrazol-3-yl]-2-chloro-4-fluorobenzoic acid
cas: 174514-08-0
formula: C12H6BrClF4N2O2
inchikey: YNMHKERYELPEEF-UHFFFAOYSA-N
norman_susdat_id: NS00070271
pubchem_cid: 448564
smiles: Cn1nc(-c2cc(C(=O)O)c(Cl)cc2F)c(Br)c1C(F)(F)F
inchi:
InChI=1S/C12H6BrClF4N2O2/c1-20-10(12(16,17)18)8(13)9(19-20)5-2-4(11(21)22)6(14)3-7(5)15/h2-3H,1H3,(H,21,22)


name: 2,2'-[(3,3'-dimethoxy[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(4-chlorophenyl)-3-oxobutyramide]
cas: 17453-73-5
dtxsid: DTXSID10864776
formula: C34H30Cl2N6O6
inchikey: BOXWYFMLXRETMW-UHFFFAOYSA-N
norman_susdat_id: NS00051218
pubchem_cid: 86570
smiles: O=C(NC1=CC=C(Cl)C=C1)C(N=NC=2C=CC(=CC2OC)C3=CC=C(N=NC(C(=O)NC4=CC=C(Cl)C=C4)C(=O)C)C(OC)=C3)C(=O)C
inchi:
InChI=1/C34H30Cl2N6O6/c1-19(43)31(33(45)37-25-11-7-23(35)8-12-25)41-39-27-15-5-21(17-29(27)47-3)22-6-16-28(30(18-22)48-4)40-42-32(20(2)44)34(46)38-26-13-9-24(36)10-14-26/h5-18,31-32H,1-4H3,(H,37,45)(H,38,46)


name: D-glucitol hexakis(dihydrogen phosphate)
cas: 17453-87-1
dtxsid: DTXSID30938524
formula: C6H20O24P6
inchikey: GPTYWYWIIFHSHG-UHFFFAOYSA-N
norman_susdat_id: NS00052440
pubchem_cid: 86571
smiles: O=P(O)(O)OCC(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)COP(=O)(O)O
inchi:
InChI=1/C6H20O24P6/c7-31(8,9)25-1-3(27-33(13,14)15)5(29-35(19,20)21)6(30-36(22,23)24)4(28-34(16,17)18)2-26-32(10,11)12/h3-6H,1-2H2,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)


name: Tetracosahydrodibenz[b,n][1,4,7,10,13,16,19,22]octaoxacyclotetracosin
cas: 17455-23-1
dtxsid: DTXSID70938528
formula: C24H44O8
inchikey: QMLGNDFKJAFKGZ-UHFFFAOYSA-N
norman_susdat_id: NS00051623
pubchem_cid: 87119
smiles: O1CCOCCOC2CCCCC2OCCOCCOCCOC3CCCCC3OCC1
inchi:
InChI=1/C24H44O8/c1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22/h21-24H,1-20H2


name: Tmr
cas: 174568-67-3
dtxsid: DTXSID40415356
formula: C28H25N3O5
inchikey: KGFLZYXDJDOIEE-UHFFFAOYSA-N
norman_susdat_id: NS00070714
pubchem_cid: 5289288
smiles: CN(C)C1=CCC2=C(c3ccc(N4C(=O)C=CC4=O)cc3C(=O)O)c3ccc(N(C)C)cc3OC2=C1
inchi:
InChI=1S/C28H25N3O5/c1-29(2)16-5-9-20-23(14-16)36-24-15-17(30(3)4)6-10-21(24)27(20)19-8-7-18(13-22(19)28(34)35)31-25(32)11-12-26(31)33/h5-9,11-15H,10H2,1-4H3,(H,34,35)


name: (Z)-4-Hydroxytamoxifen
cas: 174592-47-3
chebiid: CHEBI:44616
dtxsid: DTXSID7022384
formula: C26H29NO2
inchikey: TXUZVZSFRXZGTL-QPLCGJKRSA-N
norman_susdat_id: NS00068435
pubchem_cid: 449459
smiles: CC/C(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
inchi:
InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-


name: Reversin 121
cas: 174630-04-7
formula: C34H47N3O9
inchikey: SVNKEDMVAQBLLN-SVBPBHIXSA-N
norman_susdat_id: NS00072588
pubchem_cid: 9939298
smiles: CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
inchi:
InChI=1S/C34H47N3O9/c1-33(2,3)45-30(40)26(19-13-14-20-35-31(41)44-23-25-17-11-8-12-18-25)36-29(39)27(37-32(42)46-34(4,5)6)21-28(38)43-22-24-15-9-7-10-16-24/h7-12,15-18,26-27H,13-14,19-23H2,1-6H3,(H,35,41)(H,36,39)(H,37,42)/t26-,27-/m0/s1


name: Imidazo[4,5-d]imidazole-2,5(1H,3H)-dione, tetrahydro-1,3,4,6-tetrakis(methoxymethyl)-
cas: 17464-88-9
chemspiderid: 78591
dtxsid: DTXSID4066202
formula: C12H22N4O6
inchikey: XGQJGMGAMHFMAO-UHFFFAOYSA-N
norman_susdat_id: NS00021041
pubchem_cid: 87125
smiles: COCN1C2C(N(COC)C1=O)N(COC)C(=O)N2COC
inchi:
InChI=1S/C12H22N4O6/c1-19-5-13-9-10(15(7-21-3)11(13)17)16(8-22-4)12(18)14(9)6-20-2/h9-10H,5-8H2,1-4H3/t9-,10-


name: Ethanol, 2,2'-[[4-[(2-bromo-6-chloro-4-nitrophenyl)azo]-3-chlorophenyl]imino]bis-
cas: 17464-91-4
chemspiderid: 78592
dtxsid: DTXSID9066203
formula: C16H15Br1Cl2N4O4
inchikey: WZYPIHOBHDXNJL-UHFFFAOYSA-N
norman_susdat_id: NS00020756
pubchem_cid: 87126
smiles: OCCN(CCO)c1cc(Cl)c(cc1)N=Nc1c(Br)cc(cc1Cl)[N+](=O)[O-]
inchi:
InChI=1S/C16H15BrCl2N4O4/c17-12-7-11(23(26)27)9-14(19)16(12)21-20-15-2-1-10(8-13(15)18)22(3-5-24)4-6-25/h1-2,7-9,24-25H,3-6H2/b21-20+


name: gamma-Cyclodextrin
cas: 17465-86-0
chemspiderid: 78083
dtxsid: DTXSID5047033
formula: C48H80O40
inchikey: GDSRMADSINPKSL-UHFFFAOYSA-N
norman_susdat_id: NS00006560
pubchem_cid: 86575
inchi:
InChI=1S/C48H80O40/c49-1-9-33-17(57)25(65)41(73-9)82-34-10(2-50)75-43(27(67)19(34)59)84-36-12(4-52)77-45(29(69)21(36)61)86-38-14(6-54)79-47(31(71)23(38)63)88-40-16(8-56)80-48(32(72)24(40)64)87-39-15(7-55)78-46(30(70)22(39)62)85-37-13(5-53)76-44(28(68)20(37)60)83-35-11(3-51)74-42(81-33)26(66)18(35)58/h9-72H,1-8H2

smiles:
OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC9C(CO)OC(OC1C(O)C2O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O


name: Phalloidin
cas: 17466-45-4
chemspiderid: 28467534
dtxsid: DTXSID3037254
formula: C35H48N8O11S1
inchikey: KPKZJLCSROULON-UHFFFAOYSA-N
norman_susdat_id: NS00015477
pubchem_cid: 4752
inchi:
InChI=1S/C35H48N8O11S/c1-15-27(47)38-22-10-20-19-7-5-6-8-21(19)41-33(20)55-13-24(34(53)43-12-18(46)9-25(43)31(51)37-15)40-32(52)26(17(3)45)42-28(48)16(2)36-30(50)23(39-29(22)49)11-35(4,54)14-44/h5-8,15-18,22-26,41,44-46,54H,9-14H2,1-4H3,(H,36,50)(H,37,51)(H,38,47)(H,39,49)(H,40,52)(H,42,48)

smiles:
CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(CO)O)C)C(C)O


name: 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropionic acid hydrochloride
cas: 17471-45-3
formula: C34H44N4O6
inchikey: AZPIQIYLZOHCJE-UHFFFAOYSA-N
norman_susdat_id: NS00051719
pubchem_cid: NA
smiles: Cl.O=C(O)CCC=1C2=NC(=CC3=NC(=CC4=NC(=CC5=NC(=C2)C(=C5C)CCC(=O)O)C(=C4C)C(O)C)C(=C3C)C(O)C)C1C
inchi:
InChI=1/C34H36N4O6.ClH/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27;/h11-14,19-20,39-40H,7-10H2,1-6H3,(H,41,42)(H,43,44);1H


name: (1,4-benzodioxan-6-ylmethyl)guanidinium sulphate (2:1)
cas: 17471-82-8
dtxsid: DTXSID00938551
formula: C10H13N3O2
inchikey: LSNRHCLNQZVRQD-UHFFFAOYSA-N
norman_susdat_id: NS00051219
pubchem_cid: 28563
smiles: O=S(=O)([O-])[O-].N=C(N)[NH2+]CC1=CC=C2OCCOC2=C1.N=C(N)[NH2+]CC1=CC=C2OCCOC2=C1
inchi:
InChI=1/2C10H13N3O2.H2O4S/c2*11-10(12)13-6-7-1-2-8-9(5-7)15-4-3-14-8;1-5(2,3)4/h2*1-2,5H,3-4,6H2,(H4,11,12,13);(H2,1,2,3,4)


name: (24S)-ergosta-5,22(E)-dien-3ß-ol
cas: 17472-78-5
formula: C28H46O
inchikey: OILXMJHPFNGGTO-UHFFFAOYSA-N
norman_susdat_id: NS00085744
smiles: CC(C)C(C)C=CC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
inchi:
InChI=1/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3


name: N-[3-Borono-4-(heptafluoropropyl)phenyl]glycinamide
cas: 174778-59-7
dtxsid: DTXSID20896725
formula: C11H10BF7N2O3
inchikey: ZOJXKNFPVLSDMX-UHFFFAOYSA-N
norman_susdat_id: NS00109795
smiles: NCC(=O)Nc1ccc(c(c1)B(O)O)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C11H10BF7N2O3/c13-9(14,10(15,16)11(17,18)19)6-2-1-5(21-8(22)4-20)3-7(6)12(23)24/h1-3,23-24H,4,20H2,(H,21,22)


name: N-[5-Borono-2-(heptafluoropropyl)phenyl]glycinamide
cas: 174778-60-0
dtxsid: DTXSID40896727
formula: C11H10BF7N2O3
inchikey: NTJIDKAVRFKSDV-UHFFFAOYSA-N
norman_susdat_id: NS00110481
smiles: NCC(=O)Nc1cc(ccc1C(F)(F)C(F)(F)C(F)(F)F)B(O)O
inchi:
InChI=1S/C11H10BF7N2O3/c13-9(14,10(15,16)11(17,18)19)6-2-1-5(12(23)24)3-7(6)21-8(22)4-20/h1-3,23-24H,4,20H2,(H,21,22)


name: Dihydroergocristine
cas: 17479-19-5
chebiid: CHEBI:59912
chemspiderid: 96884
dtxsid: DTXSID3046322
formula: C35H41N5O5
inchikey: DEQITUUQPICUMR-HJPBWRTMSA-N
norman_susdat_id: NS00002244
pubchem_cid: 107715
inchi:
InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27-,28+,29+,34-,35+/m1/s1

smiles:
CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3[C@@H](Cc4c[nH]c5cccc3c45)N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O


name: Uridine 2',3',5'-tribenzoate
cas: 1748-04-5
dtxsid: DTXSID70938583
formula: C30H24N2O9
inchikey: MPYUTOYNCCRZAC-VNSJUHMKSA-N
norman_susdat_id: NS00046277
pubchem_cid: 97046
smiles: O=C(OCC1OC(N2C=CC(=O)NC2=O)C(OC(=O)C=3C=CC=CC3)C1OC(=O)C=4C=CC=CC4)C=5C=CC=CC5
inchi:
InChI=1/C30H24N2O9/c33-23-16-17-32(30(37)31-23)26-25(41-29(36)21-14-8-3-9-15-21)24(40-28(35)20-12-6-2-7-13-20)22(39-26)18-38-27(34)19-10-4-1-5-11-19/h1-17,22,24-26H,18H2,(H,31,33,37)


name: Nicotinic acid, compound with 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline (1:1)
cas: 1748-09-0
formula: C20H21NO4.C6H5NO2
inchikey: NPAQBIPXGQGMRE-UHFFFAOYSA-N
norman_susdat_id: NS00081924
smiles: COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.OC(=O)c4cccnc4
inchi:
InChI=1/C20H21NO4.C6H5NO2/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16;8-6(9)5-2-1-3-7-4-5/h5-8,10-12H,9H2,1-4H3;1-4H,(H,8,9)


name: Disodium 1-amino-4-(3-amino-4-sulphonatoanilino)-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate
cas: 1750-03-0
formula: C20H15N3O8S2.2Na
inchikey: ISNVDXVHWSVHMS-UHFFFAOYSA-L
norman_susdat_id: NS00082455
smiles: [Na+].[Na+].Nc1cc(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)S(=O)(=O)[O-])ccc1S(=O)(=O)[O-]
inchi:
InChI=1/C20H15N3O8S2.2Na/c21-12-7-9(5-6-14(12)32(26,27)28)23-13-8-15(33(29,30)31)18(22)17-16(13)19(24)10-3-1-2-4-11(10)20(17)25;;/h1-8,23H,21-22H2,(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2


name: Pyraclostrobin
cas: 175013-18-0
chebiid: CHEBI:78780
chemspiderid: 4928348
dtxsid: DTXSID7032638
formula: C19H18Cl1N3O4
inchikey: HZRSNVGNWUDEFX-UHFFFAOYSA-N
norman_susdat_id: NS00000390
pubchem_cid: 6422843
smiles: c1(ccc(n2ccc(OCc3c(cccc3)N(OC)C(OC)=O)n2)cc1)Cl
eea_notation: CAS_175013-18-0
inchi:
InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3


name: Tonabersat
cas: 175013-84-0
dtxsid: DTXSID40169923
formula: C20H19ClFNO4
inchikey: XLIIRNOPGJTBJD-ROUUACIJSA-N
norman_susdat_id: NS00069336
pubchem_cid: 6918324
smiles: CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)c(Cl)c1)[C@H](O)C(C)(C)O2
inchi:
InChI=1S/C20H19ClFNO4/c1-10(24)11-5-7-16-13(8-11)17(18(25)20(2,3)27-16)23-19(26)12-4-6-15(22)14(21)9-12/h4-9,17-18,25H,1-3H3,(H,23,26)/t17-,18-/m0/s1


name: 3-[(Nitrooxy)methyl]phenyl 2-(acetyloxy)benzoate
cas: 175033-36-0
chebiid: CHEBI:125482
dtxsid: DTXSID60938618
formula: C16H13NO7
inchikey: IOJUJUOXKXMJNF-UHFFFAOYSA-N
norman_susdat_id: NS00068167
pubchem_cid: 119032
smiles: CC(=O)Oc1ccccc1C(=O)Oc1cccc(CO[N+](=O)[O-])c1
inchi:
InChI=1S/C16H13NO7/c1-11(18)23-15-8-3-2-7-14(15)16(19)24-13-6-4-5-12(9-13)10-22-17(20)21/h2-9H,10H2,1H3


name: Tyrphostin
cas: 175178-82-2
chebiid: CHEBI:75404
chemspiderid: 1968
dtxsid: DTXSID0051447
formula: C16H14Cl1N3O2
inchikey: GFNNBHLJANVSQV-UHFFFAOYSA-N
norman_susdat_id: NS00017849
pubchem_cid: 2051
smiles: COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Cl)OC
inchi:
InChI=1S/C16H14ClN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)


name: 5-(Propane-2-sulfonyl)-2-(pyrrolidin-1-yl)pyrimidin-4-amine
cas: 175202-04-7
chemspiderid: 2097985
dtxsid: DTXSID00384832
formula: C11H18N4O2S1
inchikey: KUXLPVALEJHEBX-UHFFFAOYSA-N
norman_susdat_id: NS00017839
pubchem_cid: 2819755
smiles: CC(C)S(=O)(=O)C1=CN=C(N=C1N)N2CCCC2
inchi:
InChI=1S/C11H18N4O2S/c1-8(2)18(16,17)9-7-13-11(14-10(9)12)15-5-3-4-6-15/h7-8H,3-6H2,1-2H3,(H2,12,13,14)


name: N-hydroxy-2-(3-oxo-3
cas: 175202-81-0
dtxsid: DTXSID40381168
formula: C10H10N2O3S
inchikey: UKDWCJNGBPZOBU-MRVPVSSYSA-N
norman_susdat_id: NS00068221
pubchem_cid: 448475
smiles: O=C(C[C@H]1Sc2ccccc2NC1=O)NO
inchi:
InChI=1S/C10H10N2O3S/c13-9(12-15)5-8-10(14)11-6-3-1-2-4-7(6)16-8/h1-4,8,15H,5H2,(H,11,14)(H,12,13)/t8-/m1/s1


name: 2-{[2-(Trifluoromethyl)quinolin-4-yl]sulfanyl}acetohydrazide
cas: 175203-43-7
chemspiderid: 2058089
dtxsid: DTXSID50380667
formula: C12H10F3N3O1S1
inchikey: ZBBRUAHELAGQKV-UHFFFAOYSA-N
norman_susdat_id: NS00017809
pubchem_cid: 2777815
smiles: C1=CC=C2C(=C1)C(=CC(=N2)C(F)(F)F)SCC(=O)NN
inchi:
InChI=1S/C12H10F3N3OS/c13-12(14,15)10-5-9(20-6-11(19)18-16)7-3-1-2-4-8(7)17-10/h1-5H,6,16H2,(H,18,19)


name: 3,3'-(4-Methylbenzene-1,3-diyl)bis(1,1-dimethylurea)
cas: 17526-94-2
chemspiderid: 78611
dtxsid: DTXSID0044606
formula: C13H20N4O2
inchikey: KDQTUCKOAOGTLT-UHFFFAOYSA-N
norman_susdat_id: NS00009351
pubchem_cid: 87146
smiles: CN(C)C(=O)Nc1ccc(C)c(NC(=O)N(C)C)c1
inchi:
InChI=1S/C13H20N4O2/c1-9-6-7-10(14-12(18)16(2)3)8-11(9)15-13(19)17(4)5/h6-8H,1-5H3,(H,14,18)(H,15,19)


name: 3-Amino-7-nitronaphthalene-1,5-disulphonic acid
cas: 17527-17-2
chemspiderid: 78613
dtxsid: DTXSID80169962
formula: C10H8N2O8S2
inchikey: PEFKYEIJIGWGBJ-UHFFFAOYSA-N
norman_susdat_id: NS00025753
pubchem_cid: 87148
smiles: Nc1cc(c2cc(cc(c2c1)S(=O)(=O)O)[N+](=O)[O-])S(=O)(=O)O
inchi:
InChI=1S/C10H8N2O8S2/c11-5-1-7-8(9(2-5)21(15,16)17)3-6(12(13)14)4-10(7)22(18,19)20/h1-4H,11H2,(H,15,16,17)(H,18,19,20)


name: 6:2 Fluorotelomer acrylate
cas: 17527-29-6
chemspiderid: 78614
dtxsid: DTXSID9038840
formula: C11H7F13O2
inchikey: VPKQPPJQTZJZDB-UHFFFAOYSA-N
norman_susdat_id: NS00008296
pubchem_cid: 87149
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C
inchi:
InChI=1S/C11H7F13O2/c1-2-5(25)26-4-3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h2H,1,3-4H2


name: Perphenazine enanthate
cas: 17528-28-8
chemspiderid: 56601
dtxsid: DTXSID40169963
formula: C28H38Cl1N3O2S1
inchikey: PWEGQJCIAMJJHC-UHFFFAOYSA-N
norman_susdat_id: NS00020757
pubchem_cid: 62871
smiles: CCCCCCC(=O)OCCN1CCN(CCCN2c3c(Sc4c2cc(Cl)cc4)cccc3)CC1
inchi:
InChI=1S/C28H38ClN3O2S/c1-2-3-4-5-11-28(33)34-21-20-31-18-16-30(17-19-31)14-8-15-32-24-9-6-7-10-26(24)35-27-13-12-23(29)22-25(27)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3


name: Tetrahydrobiopterin
cas: 17528-72-2
chebiid: CHEBI:59560
chemspiderid: 40270
formula: C9H15N5O3
inchikey: FNKQXYHWGSIFBK-RPDRRWSUSA-N
norman_susdat_id: NS00010506
pubchem_cid: 44257
smiles: C[C@@H]([C@@H]([C@H]1CNc2c(c(=O)nc([nH]2)N)N1)O)O
inchi:
InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1


name: 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[[4-(dimethylamino)phenyl]methylene]-
cas: 1753-47-5
chemspiderid: 67051
dtxsid: DTXSID2074952
formula: C13H13N3O3
inchikey: NAPLVLRBYHFCJP-UHFFFAOYSA-N
norman_susdat_id: NS00025756
pubchem_cid: 74464
smiles: CN(C)c1ccc(C=C2C(=O)NC(=O)NC2=O)cc1
inchi:
InChI=1S/C13H13N3O3/c1-16(2)9-5-3-8(4-6-9)7-10-11(17)14-13(19)15-12(10)18/h3-7H,1-2H3,(H2,14,15,17,18,19)


name: Phenyltris((perfluorohexyl)ethyl)stannane
cas: 175354-30-0
dtxsid: DTXSID30893528
formula: C30H17F39Sn
inchikey: AQCCETXOSNSMHS-UHFFFAOYSA-N
norman_susdat_id: NS00109999
inchi:
InChI=1S/3C8H4F13.C6H5.Sn/c3*1-2-3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;1-2-4-6-5-3-1;/h3*1-2H2;1-5H;

smiles:
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[Sn](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=CC=CC=C1


name: Tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)tin bromide
cas: 175354-31-1
dtxsid: DTXSID90369794
formula: C24H12BrF39Sn
inchikey: JUIMYMQITJQCCQ-UHFFFAOYSA-M
norman_susdat_id: NS00111902
inchi:
InChI=1S/3C8H4F13.BrH.Sn/c3*1-2-3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;;/h3*1-2H2;1H;/q;;;;+1/p-1

smiles:
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[Sn](Br)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F


name: Tris((perfluorohexyl)ethyl)stannane
cas: 175354-32-2
dtxsid: DTXSID90893529
formula: C24H13F39Sn
inchi: InChI=1S/3C8H4F13.Sn.H/c3*1-2-3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;;/h3*1-2H2;;
inchikey: XDEOXVCAUPQFMU-UHFFFAOYSA-N
norman_susdat_id: NS00112057
smiles:
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[SnH](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F


name: Pyrido(2,3-d)pyrimidine-2,4,6-triamine, N6-((2,5-dimethoxyphenyl)methyl)-N6-methyl-
cas: 175354-76-4
dtxsid: DTXSID10169975
formula: C17H20N6O2
inchikey: HZTFNSCZLJLPEO-UHFFFAOYSA-N
norman_susdat_id: NS00068126
pubchem_cid: 444617
smiles: COc1ccc(OC)c(CN(C)c2cnc3nc(N)nc(N)c3c2)c1
inchi:
InChI=1S/C17H20N6O2/c1-23(9-10-6-12(24-2)4-5-14(10)25-3)11-7-13-15(18)21-17(19)22-16(13)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)


name: Dioctyl phenylphosphonate
cas: 1754-47-8
dtxsid: DTXSID1061946
formula: C22H39O3P
inchikey: HAKMAMKAFTZXOZ-UHFFFAOYSA-N
norman_susdat_id: NS00046861
pubchem_cid: 15641
smiles: O=P(OCCCCCCCC)(OCCCCCCCC)C=1C=CC=CC1
inchi:
InChI=1/C22H39O3P/c1-3-5-7-9-11-16-20-24-26(23,22-18-14-13-15-19-22)25-21-17-12-10-8-6-4-2/h13-15,18-19H,3-12,16-17,20-21H2,1-2H3


name: Vosaroxin
cas: 175414-77-4
dtxsid: DTXSID50938662
formula: C18H19N5O4S
inchikey: XZAFZXJXZHRNAQ-STQMWFEESA-N
norman_susdat_id: NS00071778
pubchem_cid: 9952884
smiles: CN[C@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C[C@@H]1OC
inchi:
InChI=1S/C18H19N5O4S/c1-19-12-8-22(9-13(12)27-2)14-4-3-10-15(24)11(17(25)26)7-23(16(10)21-14)18-20-5-6-28-18/h3-7,12-13,19H,8-9H2,1-2H3,(H,25,26)/t12-,13-/m0/s1


cas: 175449-31-7
dtxsid: DTXSID30107177
norman_susdat_id: NS00109841
name:
Benzene, 1,3-diisocyanatomethyl-, polymers with hydrolyzed Me esters of reduced polymd. oxidized tetrafluoroethylene


name: Gemifloxacin
cas: 175463-14-6
chebiid: CHEBI:101853
chemspiderid: 7845573
dtxsid: DTXSID3048495
formula: C18H20F1N5O4
inchikey: ZRCVYEYHRGVLOC-HYARGMPZSA-N
norman_susdat_id: NS00011864
pubchem_cid: 9571107
smiles: CO/N=C/1CN(CC1CN)C2=C(C=C3C(=O)C(=CN(C3=N2)C4CC4)C(=O)O)F
inchi:
InChI=1S/C18H20FN5O4/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27)/b22-14+


name: Lacosamide
cas: 175481-36-4
chemspiderid: 10266281
dtxsid: DTXSID1057666
formula: C13H18N2O3
inchikey: VPPJLAIAVCUEMN-UHFFFAOYSA-N
norman_susdat_id: NS00000679
pubchem_cid: 21634109
smiles: CC(=O)NC(COC)C(=O)NCC1=CC=CC=C1
inchi:
InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)


name: 2,2',2'',4,4'-Pentamethoxytrityl alcohol
cas: 1755-51-7
chemspiderid: 67053
dtxsid: DTXSID80169987
formula: C24H26O6
inchikey: GEPSNGQKRLULHW-UHFFFAOYSA-N
norman_susdat_id: NS00025759
pubchem_cid: 74466
smiles: COc1ccc(c(OC)c1)C(O)(c1ccc(OC)cc1OC)c1c(OC)cccc1
inchi:
InChI=1S/C24H26O6/c1-26-16-10-12-19(22(14-16)29-4)24(25,18-8-6-7-9-21(18)28-3)20-13-11-17(27-2)15-23(20)30-5/h6-15,25H,1-5H3


name: 17alpha-Ethylestradiol 3-methyl ether
cas: 17550-03-7
chebiid: CHEBI:34340
chemspiderid: 78092
dtxsid: DTXSID00169989
formula: C21H30O2
inchikey: NVYBDSYHTNOJSQ-MJCUULBUSA-N
norman_susdat_id: NS00025758
pubchem_cid: 252399
smiles: CC[C@]1(O)CC[C@H]2[C@@H]3CCc4c(ccc(OC)c4)[C@H]3CC[C@]12C
inchi:
InChI=1S/C21H30O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h6,8,13,17-19,22H,4-5,7,9-12H2,1-3H3/t17-,18-,19+,20?,21+/m1/s1


name: 2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propyl prop-2-enoate
cas: 17559-01-2
dtxsid: DTXSID20896523
formula: C12H5F17O4
inchikey: DQIUCVXYBXGOCT-UHFFFAOYSA-N
norman_susdat_id: NS00109774
smiles: FC(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(COC(=O)C=C)C(F)(F)F
inchi:
InChI=1/C12H5F17O4/c1-2-4(30)31-3-5(13,8(17,18)19)32-12(28,29)7(16,10(23,24)25)33-11(26,27)6(14,15)9(20,21)22/h2H,1,3H2


name: Tapentadol
cas: 175591-23-8
chebiid: CHEBI:135935
chemspiderid: 8013742
dtxsid: DTXSID30170003
formula: C14H23N1O1
inchikey: KWTWDQCKEHXFFR-SMDDNHRTSA-N
norman_susdat_id: NS00002711
pubchem_cid: 9838022
smiles: CC[C@H]([C@@H](C)CN(C)C)c1cccc(O)c1
inchi:
InChI=1S/C14H23NO/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12/h6-9,11,14,16H,5,10H2,1-4H3/t11-,14+/m0/s1


name: Metolazone
cas: 17560-51-9
chebiid: CHEBI:64354
chemspiderid: 4026
dtxsid: DTXSID6045167
formula: C16H16Cl1N3O3S1
inchikey: AQCHWTWZEMGIFD-UHFFFAOYSA-N
norman_susdat_id: NS00004329
pubchem_cid: 4170
smiles: CC1Nc2cc(Cl)c(cc2C(=O)N1c1ccccc1C)S(N)(=O)=O
inchi:
InChI=1S/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23)


name: 2-(Acetylamino)-5-(aminosulphonyl)-4-chlorobenzoic acid
cas: 17560-54-2
chemspiderid: 78618
dtxsid: DTXSID50170005
formula: C9H9Cl1N2O5S1
inchikey: YUHXSVUWDBFINU-UHFFFAOYSA-N
norman_susdat_id: NS00025761
pubchem_cid: 87153
smiles: CC(=O)Nc1cc(Cl)c(cc1C(=O)O)S(=O)(=O)N
inchi:
InChI=1S/C9H9ClN2O5S/c1-4(13)12-7-3-6(10)8(18(11,16)17)2-5(7)9(14)15/h2-3H,1H3,(H,12,13)(H,14,15)(H2,11,16,17)


name: Akton
cas: 1757-18-2
chemspiderid: 4938465
dtxsid: DTXSID5034775
formula: C12H14Cl3O3P1S1
inchikey: QCKIOHMRUZJYQZ-XYOKQWHBSA-N
norman_susdat_id: NS00003701
pubchem_cid: 6433292
smiles: CCOP(=S)(OCC)OC(=CCl)c1cc(Cl)ccc1Cl
inchi:
InChI=1S/C12H14Cl3O3PS/c1-3-16-19(20,17-4-2)18-12(8-13)10-7-9(14)5-6-11(10)15/h5-8H,3-4H2,1-2H3/b12-8+


name: 2,4(1H,3H)-Pyrimidinedione, 5-(1-methylethyl)-1-((phenylmethoxy)methyl)-6-(phenylmethyl)-
cas: 175739-42-1
chebiid: CHEBI:45910
dtxsid: DTXSID60170016
formula: C22H24N2O3
inchikey: KSAAUHMSLCPIEX-UHFFFAOYSA-N
norman_susdat_id: NS00069086
pubchem_cid: 446515
smiles: CC(C)c1c(Cc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O
inchi:
InChI=1S/C22H24N2O3/c1-16(2)20-19(13-17-9-5-3-6-10-17)24(22(26)23-21(20)25)15-27-14-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,23,25,26)


name: Lanatoside A
cas: 17575-20-1
chemspiderid: 66103
dtxsid: DTXSID7023196
formula: C49H76O19
inchikey: YFGQJKBUXPKSAW-XBBQASNWSA-N
norman_susdat_id: NS00025763
pubchem_cid: 5284580
inchi:
InChI=1S/C49H76O19/c1-22-43(66-38-18-33(53)44(23(2)61-38)67-39-19-34(63-25(4)51)45(24(3)62-39)68-46-42(57)41(56)40(55)35(20-50)65-46)32(52)17-37(60-22)64-28-9-12-47(5)27(16-28)7-8-31-30(47)10-13-48(6)29(11-14-49(31,48)58)26-15-36(54)59-21-26/h15,22-24,27-35,37-46,50,52-53,55-58H,7-14,16-21H2,1-6H3/t22-,23-,24-,27-,28+,29-,30+,31-,32?,33+,34+,35-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47+,48-,49+/m1/s1

smiles:
C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](OC(=O)C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1


name: Lanatoside B
cas: 17575-21-2
chemspiderid: 65480
dtxsid: DTXSID2023197
formula: C49H76O20
inchikey: XVAPNQFQPDAROQ-KBADXSOQSA-N
norman_susdat_id: NS00025764
pubchem_cid: 24180680
inchi:
InChI=1S/C49H76O20/c1-21-43(67-37-16-31(53)44(22(2)62-37)68-38-17-33(64-24(4)51)45(23(3)63-38)69-46-42(58)41(57)40(56)34(19-50)66-46)30(52)15-36(61-21)65-27-9-11-47(5)26(14-27)7-8-29-28(47)10-12-48(6)39(25-13-35(55)60-20-25)32(54)18-49(29,48)59/h13,21-23,26-34,36-46,50,52-54,56-59H,7-12,14-20H2,1-6H3/t21-,22-,23-,26-,27+,28+,29-,30+,31+,32+,33+,34-,36+,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47+,48-,49+/m1/s1

smiles:
C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](OC(=O)C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@@H](O)C[C@]32O)C2=CC(=O)OC2)C1


name: Lanatoside C
cas: 17575-22-3
chemspiderid: 3742
dtxsid: DTXSID7023198
formula: C49H76O20
inchikey: JAYAGJDXJIDEKI-PTGWOZRBSA-N
norman_susdat_id: NS00025765
pubchem_cid: 656630
inchi:
InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23,26-35,37-46,50,52-54,56-59H,7-12,14-20H2,1-6H3/t21-,22+,23+,26-,27-,28+,29+,30-,31+,32-,33-,34+,35+,37-,38+,39-,40-,41-,42+,43-,44-,45-,46-,47+,48+,49+/m0/s1

smiles:
CC1OC(CC(O)C1OC1CC(O)C(OC2CC(OC(=O)C)C(OC3OC(CO)C(O)C(O)C3O)C(C)O2)C(C)O1)OC1CCC2(C)C(CCC3C2CC(O)C2(C)C(CCC32O)C2=CC(=O)OC2)C1


name: (2-ethoxy-2-oxoethyl)triphenylphosphonium chloride
cas: 17577-28-5
formula: C22H22O2P.Cl
inchikey: DJGHVEPNEJKZBF-UHFFFAOYSA-M
norman_susdat_id: NS00086429
smiles: [Cl-].CCOC(=O)C[P+](c1ccccc1)(c2ccccc2)c3ccccc3
inchi:
InChI=1/C22H22O2P.ClH/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;/h3-17H,2,18H2,1H3;1H/q+1;/p-1


name: Dibenzylbis(lauroyloxy)stannane
cas: 17578-54-0
formula: C38H60O4Sn
inchikey: LVIAVDPYLHRLNQ-UHFFFAOYSA-L
norman_susdat_id: NS00053876
pubchem_cid: NA
smiles: O=C(O[Sn](OC(=O)CCCCCCCCCCC)(CC=1C=CC=CC1)CC=2C=CC=CC2)CCCCCCCCCCC
inchi:
InChI=1/2C12H24O2.2C7H7.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;2*1-7-5-3-2-4-6-7;/h2*2-11H2,1H3,(H,13,14);2*2-6H,1H2;/q;;;;+2/p-2/rC38H60O4Sn/c1-3-5-7-9-11-13-15-17-25-31-37(39)41-43(33-35-27-21-19-22-28-35,34-36-29-23-20-24-30-36)42-38(40)32-26-18-16-14-12-10-8-6-4-2/h19-24,27-30H,3-18,25-26,31-34H2,1-2H3


name: N-[2-(diethylamino)ethyl]-4-[(propionyl)amino]benzamide monohydrochloride
cas: 17579-41-8
dtxsid: DTXSID10170026
formula: C16H25N3O2
inchikey: USQCGVUETLNEMP-UHFFFAOYSA-N
norman_susdat_id: NS00054711
pubchem_cid: 197959
smiles: Cl.O=C(NCCN(CC)CC)C1=CC=C(C=C1)NC(=O)CC
inchi:
InChI=1/C16H25N3O2.ClH/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);1H


name: Methyltriphenoxyphosphonium iodide
cas: 17579-99-6
formula: C19H18O3P.I
inchikey: VKTOBGBZBCELGC-UHFFFAOYSA-M
norman_susdat_id: NS00086774
smiles: [I-].C[P+](Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3
inchi:
InChI=1/C19H18O3P.HI/c1-23(20-17-11-5-2-6-12-17,21-18-13-7-3-8-14-18)22-19-15-9-4-10-16-19;/h2-16H,1H3;1H/q+1;/p-1


name: Bis(p-(1,1,3,3-tetramethylbutyl)phenyl) hydrogen phosphate
cas: 1758-45-8
chemspiderid: 67056
dtxsid: DTXSID70170027
formula: C28H43O4P1
inchikey: CJMDDRXHXPXLMJ-UHFFFAOYSA-N
norman_susdat_id: NS00025770
pubchem_cid: 74470
smiles: CC(C)(C)CC(C)(C)c1ccc(OP(=O)(O)Oc2ccc(cc2)C(C)(C)CC(C)(C)C)cc1
inchi:
InChI=1S/C28H43O4P/c1-25(2,3)19-27(7,8)21-11-15-23(16-12-21)31-33(29,30)32-24-17-13-22(14-18-24)28(9,10)20-26(4,5)6/h11-18H,19-20H2,1-10H3,(H,29,30)


name: Dioctyltin di(acetate)
cas: 17586-94-6
formula: C20H40O4Sn
inchikey: CQQXCSFSYHAZOO-UHFFFAOYSA-L
norman_susdat_id: NS00086874
smiles: CCCCCCCC[Sn+2]CCCCCCCC.CC(=O)[O-].CC(=O)[O-]
inchi:
InChI=1/2C8H17.2C2H4O2.Sn/c2*1-3-5-7-8-6-4-2;2*1-2(3)4;/h2*1,3-8H2,2H3;2*1H3,(H,3,4);/q;;;;+2/p-2/rC16H34Sn.2C2H4O2/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;2*1-2(3)4/h3-16H2,1-2H3;2*1H3,(H,3,4)/q+2;;/p-2


name: Valganciclovir
cas: 175865-59-5
dtxsid: DTXSID00170035
formula: C14H22N6O5
inchikey: WPVFJKSGQUFQAP-IUCAKERBSA-N
norman_susdat_id: NS00098808
smiles: CC(C)[C@H](N)C(=O)OC[C@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21
inchi:
InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8-,9-/m0/s1


name: Valganciclovir
cas: 175865-60-8
chebiid: CHEBI:63635
chemspiderid: 57721
dtxsid: DTXSID8048288
formula: C14H22N6O5
inchikey: WPVFJKSGQUFQAP-GKAPJAKFSA-N
norman_susdat_id: NS00000462
pubchem_cid: 64147
smiles: O=C(OCC(OCn1c2NC(=N/C(=O)c2nc1)N)CO)[C@@H](N)C(C)C
inchi:
InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1


name: 1,3-Diazetidine-2,4-dione, 1,3-bis[4-[(4-isocyanatophenyl)methyl]phenyl]-
cas: 17589-24-1
chemspiderid: 78630
dtxsid: DTXSID8066216
formula: C30H20N4O4
inchikey: ARRNPOPZVLSDGB-UHFFFAOYSA-N
norman_susdat_id: NS00019786
pubchem_cid: 87165
smiles: O=C=Nc1ccc(Cc2ccc(cc2)N2C(=O)N(C2=O)c2ccc(Cc3ccc(cc3)N=C=O)cc2)cc1
inchi:
InChI=1S/C30H20N4O4/c35-19-31-25-9-1-21(2-10-25)17-23-5-13-27(14-6-23)33-29(37)34(30(33)38)28-15-7-24(8-16-28)18-22-3-11-26(12-4-22)32-20-36/h1-16H,17-18H2


name: Deslanoside
cas: 17598-65-1
chebiid: CHEBI:31468
chemspiderid: 26618
dtxsid: DTXSID1022897
formula: C47H74O19
inchikey: OBATZBGFDSVCJD-LALPQLPRSA-N
norman_susdat_id: NS00025778
pubchem_cid: 28620
inchi:
InChI=1S/C47H74O19/c1-20-41(64-36-16-30(50)42(21(2)60-36)65-37-17-31(51)43(22(3)61-37)66-44-40(56)39(55)38(54)32(18-48)63-44)29(49)15-35(59-20)62-25-8-10-45(4)24(13-25)6-7-27-28(45)14-33(52)46(5)26(9-11-47(27,46)57)23-12-34(53)58-19-23/h12,20-22,24-33,35-44,48-52,54-57H,6-11,13-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33-,35+,36+,37+,38-,39+,40-,41-,42-,43-,44+,45+,46+,47+/m1/s1

smiles:
C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1


name: 3,6,9,12,15,18,21,24,27,30,33,36-Dodecaoxaoctatriacontane-1,38-diol
cas: 17598-96-8
chemspiderid: 78633
dtxsid: DTXSID80170053
formula: C26H54O14
inchikey: AKWFJQNBHYVIPY-UHFFFAOYSA-N
norman_susdat_id: NS00001007
pubchem_cid: 87168
smiles: OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
inchi:
InChI=1S/C26H54O14/c27-1-3-29-5-7-31-9-11-33-13-15-35-17-19-37-21-23-39-25-26-40-24-22-38-20-18-36-16-14-34-12-10-32-8-6-30-4-2-28/h27-28H,1-26H2


name: 1H-Indole, 2-phenyl-3-[(2,4,5-trichlorophenyl)azo]-
cas: 17601-86-4
dtxsid: DTXSID8066218
formula: NA
inchikey: HHLFUASWQJDOFC-UHFFFAOYSA-N
norman_susdat_id: NS00053833
pubchem_cid: 87172
smiles: Clc4cc(N=Nc1c3ccccc3nc1c2ccccc2)c(Cl)cc4Cl
inchi:
InChI=1/C20H12Cl3N3/c21-14-10-16(23)18(11-15(14)22)25-26-20-13-8-4-5-9-17(13)24-19(20)12-6-2-1-3-7-12/h1-11,24H


name: 2,3-dihydroxypropyl (dihydrogen phosphate), sodium salt
cas: 17603-42-8
formula: C3H9O6P.xNa
inchikey: REULQIKBNNDNDX-UHFFFAOYSA-M
norman_susdat_id: NS00086828
smiles: OCC(O)COP(=O)(O)O[Na]
inchi:
InChI=1/C3H9O6P.Na/c4-1-3(5)2-9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+1/p-1/rC3H8NaO6P/c4-10-11(7,8)9-2-3(6)1-5/h3,5-6H,1-2H2,(H,7,8)


name: Bensultap
cas: 17606-31-4
chebiid: CHEBI:39188
chemspiderid: 78640
dtxsid: DTXSID6058001
formula: C17H21N1O4S4
inchikey: YFXPPSKYMBTNAV-UHFFFAOYSA-N
norman_susdat_id: NS00008217
pubchem_cid: 87176
smiles: CN(C)C(CSS(=O)(=O)c1ccccc1)CSS(=O)(=O)c1ccccc1
inchi:
InChI=1S/C17H21NO4S4/c1-18(2)15(13-23-25(19,20)16-9-5-3-6-10-16)14-24-26(21,22)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3


name: 4-O-a-D-glucopyranosyl-D-fructose
cas: 17606-72-3
dtxsid: DTXSID00938753
formula: C12H22O11
inchikey: PFCRQPBOOFTZGQ-RGXJTGTOSA-N
norman_susdat_id: NS00053916
pubchem_cid: 87177
smiles: O=C(CO)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO
inchi:
InChI=1/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h5-15,17-21H,1-3H2


name: (R)-[[(phenylmethoxy)carbonyl]amino]phenylacetic acid
cas: 17609-52-8
dtxsid: DTXSID40938757
formula: C16H15NO4
inchikey: RLDJWBVOZVJJOS-CQSZACIVSA-N
norman_susdat_id: NS00053852
pubchem_cid: 87183
smiles: O=C(O)C(NC(=O)OCC=1C=CC=CC1)C=2C=CC=CC2
inchi:
InChI=1/C16H15NO4/c18-15(19)14(13-9-5-2-6-10-13)17-16(20)21-11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,17,20)(H,18,19)


name: 1,1'-((6-Chloro-1,3,5-triazine-2,4-diyl)diimino)bisanthraquinone
cas: 17612-57-6
chemspiderid: 78041
dtxsid: DTXSID10170086
formula: C31H16Cl1N5O4
inchikey: KHPBJIXNYDHOLY-UHFFFAOYSA-N
norman_susdat_id: NS00025790
pubchem_cid: 87187
smiles: Clc1nc(Nc2cccc3c2C(=O)c2ccccc2C3=O)nc(Nc2cccc3c2C(=O)c2ccccc2C3=O)n1
inchi:
InChI=1S/C31H16ClN5O4/c32-29-35-30(33-21-13-5-11-19-23(21)27(40)17-9-3-1-7-15(17)25(19)38)37-31(36-29)34-22-14-6-12-20-24(22)28(41)18-10-4-2-8-16(18)26(20)39/h1-14H,(H2,33,34,35,36,37)


name: 3-(diphenylmethoxy)-8-isopropyl-8-azoniabicyclo[3.2.1]octane methanesulphonate
cas: 17616-19-2
dtxsid: DTXSID90938762
formula: C23H29NO
inchikey: NLUJBZHBNXZLIL-UHFFFAOYSA-N
norman_susdat_id: NS00054766
pubchem_cid: 197962
smiles: O=S(=O)([O-])C.O(C(C=1C=CC=CC1)C=2C=CC=CC2)C3CC4CCC(C3)[NH+]4C(C)C
inchi:
InChI=1/C23H29NO.CH4O3S/c1-17(2)24-20-13-14-21(24)16-22(15-20)25-23(18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-5(2,3)4/h3-12,17,20-23H,13-16H2,1-2H3;1H3,(H,2,3,4)


name: Maribavir
cas: 176161-24-3
dtxsid: DTXSID60170091
formula: C15H19Cl2N3O4
inchikey: KJFBVJALEQWJBS-XUXIUFHCSA-N
norman_susdat_id: NS00069338
pubchem_cid: 471161
smiles: CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
inchi:
InChI=1S/C15H19Cl2N3O4/c1-6(2)18-15-19-9-3-7(16)8(17)4-10(9)20(15)14-13(23)12(22)11(5-21)24-14/h3-4,6,11-14,21-23H,5H2,1-2H3,(H,18,19)/t11-,12-,13-,14-/m0/s1


name: Flurazepam
cas: 17617-23-1
chebiid: CHEBI:5128
chemspiderid: 3276
dtxsid: DTXSID1023071
formula: C21H23Cl1F1N3O1
inchikey: SAADBVWGJQAEFS-UHFFFAOYSA-N
norman_susdat_id: NS00010460
pubchem_cid: 3393
smiles: CCN(CC)CCN1c2ccc(cc2C(=NCC1=O)c3ccccc3F)Cl
inchi:
InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3


name: Picrotoxinin
cas: 17617-45-7
chebiid: CHEBI:8206
dtxsid: DTXSID3074311
formula: C15H16O6
inchikey: PIMZUZSSNYHVCU-YKWPQBAZSA-N
norman_susdat_id: NS00096924
smiles: CC(=C)[C@@H]1[C@@H]2[C@@H]3[C@@]4([C@]([C@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C
inchi:
InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1


name: Didesethylflurazepam
cas: 17617-59-3
chebiid: CHEBI:143439
chemspiderid: 26644
dtxsid: DTXSID80170093
formula: C17H15ClFN3O
inchikey: MVAUDJDXZPBWOW-UHFFFAOYSA-N
norman_susdat_id: NS00114015
pubchem_cid: 28647
smiles: NCCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F
inchi:
InChI=1S/C17H15ClFN3O/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21-10-16(23)22(15)8-7-20/h1-6,9H,7-8,10,20H2


name: O,O-bis(2-ethylhexyl) hydrogen thiophosphate
cas: 17618-27-8
formula: C16H35O3PS
inchikey: TVRJUOAQXLUUGW-UHFFFAOYSA-N
norman_susdat_id: NS00053420
pubchem_cid: 86594
smiles: O=P(S)(OCC(CC)CCCC)OCC(CC)CCCC
inchi:
InChI=1/C16H35O3PS/c1-5-9-11-15(7-3)13-18-20(17,21)19-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,21)


name: 1'-(Phenylmethyl)-(1,4'-bipiperidine)-4'-carboxamide
cas: 1762-50-1
chemspiderid: 67065
dtxsid: DTXSID20170097
formula: C18H27N3O1
inchikey: YKESGDAJVLVZAA-UHFFFAOYSA-N
norman_susdat_id: NS00025797
pubchem_cid: 74480
smiles: NC(=O)C1(CCN(Cc2ccccc2)CC1)N1CCCCC1
inchi:
InChI=1S/C18H27N3O/c19-17(22)18(21-11-5-2-6-12-21)9-13-20(14-10-18)15-16-7-3-1-4-8-16/h1,3-4,7-8H,2,5-6,9-15H2,(H2,19,22)


name: 1-Benzyl-4-(dimethylamino)piperidine-4-carboxamide
cas: 1762-51-2
chemspiderid: 67066
dtxsid: DTXSID80170098
formula: C15H23N3O1
inchikey: CTTXVHBXEKXREE-UHFFFAOYSA-N
norman_susdat_id: NS00025798
pubchem_cid: 74481
smiles: CN(C)C1(CCN(Cc2ccccc2)CC1)C(=O)N
inchi:
InChI=1S/C15H23N3O/c1-17(2)15(14(16)19)8-10-18(11-9-15)12-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3,(H2,16,19)


name: Sodium 5-(1-cyclohexen-1-yl)-5-ethylbarbiturate
cas: 17626-59-4
formula: C12H16N2O3.Na
inchikey: MWLSTMSXTADQCI-UHFFFAOYSA-M
norman_susdat_id: NS00087487
smiles: [Na+].CCC1(C(=O)NC(=NC1=O)[O-])C2=CCCCC2
inchi:
InChI=1/C12H16N2O3.Na/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17);/q;+1/p-1


name: L-Cystine, N,N'-bis(1-oxohexadecyl)-
cas: 17627-10-0
chemspiderid: 78660
dtxsid: DTXSID10884979
formula: C38H72N2O6S2
inchikey: JIUGOZSZLYKDDH-UHFFFAOYSA-N
norman_susdat_id: NS00013605
pubchem_cid: 87199
smiles: CCCCCCCCCCCCCCCC(=O)NC(CSSCC(NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O
inchi:
InChI=1S/C38H72N2O6S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(41)39-33(37(43)44)31-47-48-32-34(38(45)46)40-36(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3,(H,39,41)(H,40,42)(H,43,44)(H,45,46)


name: {[3-hydroxy-5-(4-hydroxy-5-iodo-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid
cas: 1763-02-6
formula: C9H12IN2O8P
inchikey: WXFYBFRZROJDLL-RRKCRQDMSA-N
norman_susdat_id: NS00070609
pubchem_cid: 449489
smiles: O=c1nc(O)c(I)cn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
inchi:
InChI=1S/C9H12IN2O8P/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: S-palmitoylcoenzyme A
cas: 1763-10-6
formula: C31H54N6O12P2S
inchikey: XYOMMOALMHQELD-UHFFFAOYSA-N
norman_susdat_id: NS00045644
pubchem_cid: NA
smiles: O=C(SCCNC(=O)CCOP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)(O)O)CCCCCCCCCCCCCCC
inchi:
InChI=1/C31H54N6O12P2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(39)52-19-17-33-24(38)16-18-46-51(44,45)47-20-23-28(49-50(41,42)43)27(40)31(48-23)37-22-36-26-29(32)34-21-35-30(26)37/h21-23,27-28,31,40H,2-20H2,1H3,(H,33,38)(H,44,45)(H2,32,34,35)(H2,41,42,43)


name: Perfluorooctanesulfonic acid (PFOS)
cas: 1763-23-1
chebiid: CHEBI:39421
chemspiderid: 67068
dtxsid: DTXSID3031864
formula: C8H1F17O3S1
inchikey: YFSUTJLHUFNCNZ-UHFFFAOYSA-N
norman_susdat_id: NS00010280
pubchem_cid: 74483
smiles: C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F
eea_notation: CAS_1763-23-1
inchi:
InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)


name: 3-Hydroxy-2,2-bis(hydroxymethyl)propyl palmitate
cas: 17630-08-9
chemspiderid: 78663
dtxsid: DTXSID40170110
formula: C21H42O5
inchikey: VURIDHCIBBJUDI-UHFFFAOYSA-N
norman_susdat_id: NS00025801
pubchem_cid: 87202
smiles: CCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)CO
inchi:
InChI=1S/C21H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)26-19-21(16-22,17-23)18-24/h22-24H,2-19H2,1H3


name: Tris(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedionato)gadolinium(III)
cas: 17631-67-3
dtxsid: DTXSID20331161
formula: C30H30F21GdO6
inchi: InChI=1S/3C10H10F7O2.Gd/c3*1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h3*4H,1-3H3;/q3*-1;+3
inchikey: SPSMGGNCLUZKBY-UHFFFAOYSA-N
norman_susdat_id: NS00109499
smiles:
[Gd+3].CC(C)(C)C(=O)[CH-]C(=O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)C(=O)[CH-]C(=O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)C(=O)[CH-]C(=O)C(F)(F)C(F)(F)C(F)(F)F


name: Europium, tris(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedionato-βO3,βO5)-
cas: 17631-68-4
dtxsid: DTXSID40420521
formula: C30H30EuF21O6
inchikey: PTQJQBFRLLGICD-VNGPFPIXSA-K
norman_susdat_id: NS00110210
inchi:
InChI=1S/3C10H11F7O2.Eu/c3*1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h3*4,18H,1-3H3;/q;;;+3/p-3/b3*5-4-;

smiles:
[Eu+3].CC(C)(C)C([O-])=CC(=O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)C([O-])=CC(=O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)C([O-])=CC(=O)C(F)(F)C(F)(F)C(F)(F)F


name: tartaric anhydride dibenzoate
cas: 17637-11-5
chemspiderid: 78106
formula: C18H12O7
inchikey: OXIKRMSPXYQFOT-UHFFFAOYSA-N
norman_susdat_id: NS00004236
pubchem_cid: 86598
smiles: O=C(OC1C(OC(=O)c2ccccc2)C(=O)OC1=O)c1ccccc1
inchi:
InChI=1S/C18H12O7/c19-15(11-7-3-1-4-8-11)23-13-14(18(22)25-17(13)21)24-16(20)12-9-5-2-6-10-12/h1-10,13-14H


name: Epitizide
cas: 1764-85-8
chebiid: CHEBI:135688
formula: C10H11ClF3N3O4S3
inchikey: RINBGYCKMGDWPY-UHFFFAOYSA-N
norman_susdat_id: NS00046904
pubchem_cid: 15671
smiles: O=S(=O)(N)C=1C=C2C(=CC1Cl)NC(NS2(=O)=O)CSCC(F)(F)F
inchi:
InChI=1/C10H11ClF3N3O4S3/c11-5-1-6-8(2-7(5)23(15,18)19)24(20,21)17-9(16-6)3-22-4-10(12,13)14/h1-2,9,16-17H,3-4H2,(H2,15,18,19)


name: 11-H-Perfluoroundecanoic acid
cas: 1765-48-6
chemspiderid: 60872
dtxsid: DTXSID5061954
formula: C11H2F20O2
inchikey: MMYNPHSPRPZSSN-UHFFFAOYSA-N
norman_susdat_id: NS00011142
pubchem_cid: 67550
smiles: O=C(C(C(C(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
inchi:
InChI=1S/C11H2F20O2/c12-1(13)3(14,15)5(18,19)7(22,23)9(26,27)11(30,31)10(28,29)8(24,25)6(20,21)4(16,17)2(32)33/h1H,(H,32,33)


name: Nicotiflorin
cas: 17650-84-9
chebiid: CHEBI:69657
dtxsid: DTXSID50938804
formula: C27H30O15
inchikey: RTATXGUCZHCSNG-QHWHWDPRSA-N
norman_susdat_id: NS00097624
inchi:
InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1

smiles:
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O


name: Allomycin
cas: 17650-86-1
chemspiderid: 26672
formula: C29H42N6O9
inchikey: HDNVYHWHCVTDIV-ZENIWSRCSA-N
norman_susdat_id: NS00011766
pubchem_cid: 28675
inchi:
InChI=1S/C29H42N6O9/c1-15-19(44-26-24(38)23(37)22(34(4)5)16(2)43-26)10-11-21(42-15)35-13-12-20(33-28(35)41)32-25(39)17-6-8-18(9-7-17)31-27(40)29(3,30)14-36/h6-9,12-13,15-16,19,21-24,26,36-38H,10-11,14,30H2,1-5H3,(H,31,40)(H,32,33,39,41)/t15-,16-,19+,21-,22-,23+,24-,26-,29+/m1/s1

smiles:
C[C@@H]1[C@H](CC[C@@H](O1)n2ccc(nc2=O)NC(=O)c3ccc(cc3)NC(=O)[C@](C)(CO)N)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C)N(C)C)O)O


name: Caerulein
cas: 17650-98-5
chebiid: CHEBI:59219
chemspiderid: 10481982
dtxsid: DTXSID8040434
formula: C58H73N13O21S2
inchikey: YRALAIOMGQZKOW-HYAOXDFASA-N
norman_susdat_id: NS00004791
pubchem_cid: 16129675
inchi:
InChI=1S/C58H73N13O21S2/c1-29(72)49(71-57(87)40(23-31-12-14-33(15-13-31)92-94(89,90)91)68-56(86)43(26-48(78)79)69-52(82)37(16-18-44(59)73)65-51(81)36-17-19-45(74)63-36)58(88)62-28-46(75)64-41(24-32-27-61-35-11-7-6-10-34(32)35)54(84)66-38(20-21-93-2)53(83)70-42(25-47(76)77)55(85)67-39(50(60)80)22-30-8-4-3-5-9-30/h3-15,27,29,36-43,49,61,72H,16-26,28H2,1-2H3,(H2,59,73)(H2,60,80)(H,62,88)(H,63,74)(H,64,75)(H,65,81)(H,66,84)(H,67,85)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,76,77)(H,78,79)(H,89,90,91)/t29-,36+,37+,38+,39+,40+,41+,42+,43+,49+/m1/s1

smiles:
CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O


name: Adonitoxin
cas: 17651-61-5
dtxsid: DTXSID10938805
formula: C29H42O10
inchikey: ARANEVHRNOGYRH-TVWSFVHYSA-N
norman_susdat_id: NS00054811
pubchem_cid: 20054814
smiles: O=CC12CCC(OC3OC(C)C(O)C(O)C3O)CC2CCC4C1CCC5(C)C(C6=CC(=O)OC6)C(O)CC45O
inchi:
InChI=1/C29H42O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-8-28(13-30)16(10-17)3-4-19-18(28)6-7-27(2)22(15-9-21(32)37-12-15)20(31)11-29(19,27)36/h9,13-14,16-20,22-26,31,33-36H,3-8,10-12H2,1-2H3


name: 1-Eicosanol, 2-hexadecyl-
cas: 17658-63-8
chemspiderid: 78109
dtxsid: DTXSID80275835
formula: C36H74O1
inchikey: JQJGGMZIMBGQQY-UHFFFAOYSA-N
norman_susdat_id: NS00013450
pubchem_cid: 86602
smiles: CCCCCCCCCCCCCCCCCCC(CO)CCCCCCCCCCCCCCCC
inchi:
InChI=1S/C36H74O/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36(35-37)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h36-37H,3-35H2,1-2H3


name: anisodamine hydrobromide
cas: 17659-49-3
chemspiderid: 391296
dtxsid: DTXSID00425118
formula: C17H23NO4
inchikey: WTQYWNWRJNXDEG-AQBKWJQSSA-N
norman_susdat_id: NS00100880
pubchem_cid: 442993
smiles: CN1C2C[C@@H](CC1[C@H](C2)O)OC(=O)[C@@H](CO)C3=CC=CC=C3
inchi:
InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12?,13-,14+,15-,16-/m0/s1


name: N-isopentyladenosine
cas: 17659-78-8
dtxsid: DTXSID40938818
formula: C15H23N5O4
inchikey: AYGMJXUCSYBOMJ-SDBHATRESA-N
norman_susdat_id: NS00053485
pubchem_cid: 87216
smiles: OCC1OC(N2C=NC=3C(=NC=NC32)NCCC(C)C)C(O)C1O
inchi:
InChI=1/C15H23N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h6-9,11-12,15,21-23H,3-5H2,1-2H3,(H,16,17,18)


name: Perfluorotetracosane
cas: 1766-41-2
chemspiderid: 2056687
dtxsid: DTXSID10380022
formula: C24F50
inchikey: AXFFGMPNSZVEDX-UHFFFAOYSA-N
norman_susdat_id: NS00018826
pubchem_cid: 2776369
inchi:
InChI=1S/C24F50/c25-1(26,3(29,30)5(33,34)7(37,38)9(41,42)11(45,46)13(49,50)15(53,54)17(57,58)19(61,62)21(65,66)23(69,70)71)2(27,28)4(31,32)6(35,36)8(39,40)10(43,44)12(47,48)14(51,52)16(55,56)18(59,60)20(63,64)22(67,68)24(72,73)74

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(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: Penflutizide
cas: 1766-91-2
chemspiderid: 4564
dtxsid: DTXSID3048815
formula: C13H18F3N3O4S2
inchikey: AKHXXQAIVSMYIS-UHFFFAOYSA-N
norman_susdat_id: NS00009307
pubchem_cid: 4726
smiles: CCCCCC1Nc2cc(c(cc2S(=O)(=O)N1)S(N)(=O)=O)C(F)(F)F
inchi:
InChI=1S/C13H18F3N3O4S2/c1-2-3-4-5-12-18-9-6-8(13(14,15)16)10(24(17,20)21)7-11(9)25(22,23)19-12/h6-7,12,18-19H,2-5H2,1H3,(H2,17,20,21)


name: Myristyl stearate
cas: 17661-50-6
chemspiderid: 26675
dtxsid: DTXSID1066239
formula: C32H64O2
inchikey: MHXBHWLGRWOABW-UHFFFAOYSA-N
norman_susdat_id: NS00007512
pubchem_cid: 28678
smiles: CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC
inchi:
InChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32(33)34-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h3-31H2,1-2H3


name: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-Heptacosafluoropentadecan-1-ol
cas: 176676-70-3
dtxsid: DTXSID20895531
formula: C15H5F27O
inchikey: VQXBYKPWJNOTLT-UHFFFAOYSA-N
norman_susdat_id: NS00109689
smiles: 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)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C15H5F27O/c16-3(17,1-2-43)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)13(36,37)14(38,39)15(40,41)42/h43H,1-2H2


name: Bis-caprylylaminoethyl glycine
cas: 17670-95-0
chemspiderid: 78680
dtxsid: DTXSID80170174
formula: C22H47N3O2
inchikey: RTHZICFVEFQDCR-UHFFFAOYSA-N
norman_susdat_id: NS00025809
pubchem_cid: 87219
smiles: CCCCCCCCNCCN(CCNCCCCCCCC)CC(=O)O
inchi:
InChI=1S/C22H47N3O2/c1-3-5-7-9-11-13-15-23-17-19-25(21-22(26)27)20-18-24-16-14-12-10-8-6-4-2/h23-24H,3-21H2,1-2H3,(H,26,27)


name: N,N-Diethyl-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanamide
cas: 176702-74-2
dtxsid: DTXSID00896541
formula: C13H10F17NO3
inchikey: MEEVEXZVBMARMB-UHFFFAOYSA-N
norman_susdat_id: NS00109069
smiles: CCN(CC)C(=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
inchi:
InChI=1/C13H10F17NO3/c1-3-31(4-2)5(32)6(14,9(18,19)20)33-13(29,30)8(17,11(24,25)26)34-12(27,28)7(15,16)10(21,22)23/h3-4H2,1-2H3


cas: 176702-75-3
dtxsid: DTXSID50896556
formula: C14H10F17NO3
inchikey: NAAVGJAQOMZPSW-UHFFFAOYSA-N
norman_susdat_id: NS00110806
smiles: FC(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(=O)N1CCCCC1)C(F)(F)F
name:
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]-1-(piperidin-1-yl)propan-1-one

inchi:
InChI=1/C14H10F17NO3/c15-7(10(19,20)21,6(33)32-4-2-1-3-5-32)34-14(30,31)9(18,12(25,26)27)35-13(28,29)8(16,17)11(22,23)24/h1-5H2


cas: 176702-76-4
dtxsid: DTXSID10896557
formula: C13H8F17NO4
inchikey: SDCKSDMRHLPCBU-UHFFFAOYSA-N
norman_susdat_id: NS00109434
smiles: FC(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(=O)N1CCOCC1)C(F)(F)F
name:
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]-1-(morpholin-4-yl)propan-1-one

inchi:
InChI=1/C13H8F17NO4/c14-6(9(18,19)20,5(32)31-1-3-33-4-2-31)34-13(29,30)8(17,11(24,25)26)35-12(27,28)7(15,16)10(21,22)23/h1-4H2


name: Behenyl behenate
cas: 17671-27-1
chemspiderid: 78682
dtxsid: DTXSID0066242
formula: C44H88O2
inchikey: NJIMZDGGLTUCPX-UHFFFAOYSA-N
norman_susdat_id: NS00001318
pubchem_cid: 87221
smiles: CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC
inchi:
InChI=1S/C44H88O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-46-44(45)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-43H2,1-2H3


name: 1,1',1''-[methylidynetris(oxy)]trisoctadecane
cas: 17671-28-2
dtxsid: DTXSID00170176
formula: C55H112O3
inchikey: AZJIEXRJDXOMAN-UHFFFAOYSA-N
norman_susdat_id: NS00054813
pubchem_cid: 87222
smiles: O(CCCCCCCCCCCCCCCCCC)C(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
inchi:
InChI=1/C55H112O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-56-55(57-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)58-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h55H,4-54H2,1-3H3


name: olaflur
cas: 17671-49-7
chebiid: CHEBI:135940
chemspiderid: 21752
formula: C27H58N2O3
inchikey: KRZCNRGNPAESDC-UHFFFAOYSA-N
norman_susdat_id: NS00003722
pubchem_cid: 23258
smiles: CCCCCCCCCCCCCCCCCCN(CCO)CCCN(CCO)CCO
inchi:
InChI=1S/C27H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28(22-25-30)20-18-21-29(23-26-31)24-27-32/h30-32H,2-27H2,1H3


name: (carboxymethyl)trimethylammonium dihydrogen citrate
cas: 17671-50-0
formula: C6H7O7.C5H12NO2
inchikey: YKXUOESQDCXGIW-UHFFFAOYSA-L
norman_susdat_id: NS00086507
smiles: C[N+](C)(C)CC(=O)O.OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-]
inchi:
InChI=1/C6H8O7.C5H11NO2/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-6(2,3)4-5(7)8/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);4H2,1-3H3/p-2


name: Betaine tartrate
cas: 17671-52-2
formula: C5H11NO2.xC4H6O6
inchikey: LKAOQCIAIYQGFG-UHFFFAOYSA-L
norman_susdat_id: NS00086508
smiles: C[N+](C)(C)CC(=O)[O-].OC(C(O)C(=O)[O-])C(=O)[O-]
inchi:
InChI=1/C5H11NO2.C4H6O6/c1-6(2,3)4-5(7)8;5-1(3(7)8)2(6)4(9)10/h4H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/p-2


name: 9-Octadecenoic acid (9Z)-, octadecyl ester
cas: 17673-49-3
chemspiderid: 78685
dtxsid: DTXSID5066243
formula: C36H70O2
inchikey: WRPMUZXHQKAAIC-UHFFFAOYSA-N
norman_susdat_id: NS00021760
pubchem_cid: 87224
smiles: CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C/CCCCCCCC
inchi:
InChI=1S/C36H70O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20H,3-17,19,21-35H2,1-2H3/b20-18+


name: Octadecanoic acid, (9Z)-9-octadecen-1-yl ester
cas: 17673-50-6
chebiid: CHEBI:165705
chemspiderid: 4519190
dtxsid: DTXSID80884981
formula: C36H70O2
inchikey: YYDZACXIVKPEAI-ZPHPHTNESA-N
norman_susdat_id: NS00013926
pubchem_cid: 5367704
smiles: CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCC=C/CCCCCCCC
inchi:
InChI=1S/C36H70O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-35H2,1-2H3/b19-17-


name: STEARYL LINOLEATE
cas: 17673-53-9
chebiid: CHEBI:165722
chemspiderid: 4941106
formula: C36H68O2
inchikey: XRHTZVUDPQWCBD-MLWYYCKJSA-N
norman_susdat_id: NS00014132
pubchem_cid: 6436474
smiles: CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=C/C/C=CCCCCC
inchi:
InChI=1S/C36H68O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20H,3-11,13,15-17,19,21-35H2,1-2H3/b14-12-,20-18-


name: (Z)-octadec-9-enyl (Z)-docos-13-enoate
cas: 17673-56-2
chemspiderid: 4941107
formula: C40H76O2
inchikey: SZAMSYKZCSDVBH-CLFAGFIQSA-N
norman_susdat_id: NS00006710
pubchem_cid: 6436475
smiles: CCCCCCCCC=C/CCCCCCCCCCCC(=O)OCCCCCCCCC=C/CCCCCCCC
inchi:
InChI=1S/C40H76O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40(41)42-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-39H2,1-2H3/b19-17-,20-18-


name: OLEYL LINOLEATE
cas: 17673-59-5
chebiid: CHEBI:165699
chemspiderid: 4941108
formula: C36H66O2
inchikey: HCWKYEAMGMQHRV-RQOIEFAZSA-N
norman_susdat_id: NS00013925
pubchem_cid: 6436476
smiles: CCCCCCCCC=C/CCCCCCCCOC(=O)CCCCCCCC=C/C/C=CCCCCC
inchi:
InChI=1S/C36H66O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20H,3-11,13,15-16,21-35H2,1-2H3/b14-12-,19-17-,20-18-


name: Octadecyl (9Z,12Z,15Z)-9,12,15-octadecatrienoate
cas: 17673-60-8
chebiid: CHEBI:165723
formula: C36H66O2
inchikey: QQRQYDIHHZSQOG-HLMRNWPHSA-N
norman_susdat_id: NS00053884
pubchem_cid: 6436477
smiles: O=C(OCCCCCCCCCCCCCCCCCC)CCCCCCCC=CCC=CCC=CCC
inchi:
InChI=1/C36H66O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20H,3-5,7,9-11,13,15-17,19,21-35H2,1-2H3


name: NEORUSCOGENIN
cas: 17676-33-4
chemspiderid: 78112
formula: C27H40O4
inchikey: ALTRINCJVPIQNK-UHFFFAOYSA-N
norman_susdat_id: NS00013885
pubchem_cid: 86605
smiles: CC1C2C(CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC23C)OC16CCC(=C)CO6
inchi:
InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,16,18-24,28-29H,1,6-14H2,2-4H3


cas: 17681-50-4
dtxsid: DTXSID40889391
formula: C32H23ClN8O14S4
inchikey: NUZJNUDPZLPKAR-UHFFFAOYSA-J
norman_susdat_id: NS00053487
pubchem_cid: NA
name:
Tetrasodium 5-(benzoylamino)-3-[[5-[[4-chloro-6-[(4-sulphonatophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphonatophenyl]azo]-4-hydroxynaphthalene-2,7-disulphonate

inchi:
InChI=1/C32H23ClN8O14S4.4Na/c33-30-37-31(34-18-6-9-20(10-7-18)56(44,45)46)39-32(38-30)35-19-8-11-24(58(50,51)52)22(14-19)40-41-27-25(59(53,54)55)13-17-12-21(57(47,48)49)15-23(26(17)28(27)42)36-29(43)16-4-2-1-3-5-16;;;;/h1-15,42H,(H,36,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H2,34,35,37,38,39);;;;/q;4*+1/p-4

smiles:
[Na+].[Na+].[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC3=CC(=CC=C3S(=O)(=O)[O-])NC=4N=C(Cl)N=C(N4)NC5=CC=C(C=C5)S(=O)(=O)[O-])C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C=6C=CC=CC6


name: Ethyl glucuronide
cas: 17685-04-0
chemspiderid: 134174
formula: C8H14O7
inchikey: IWJBVMJWSPZNJH-XWBUKDKVSA-N
norman_susdat_id: NS00009990
pubchem_cid: 152226
smiles: CCOC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
inchi:
InChI=1S/C8H14O7/c1-2-14-8-5(11)3(9)4(10)6(15-8)7(12)13/h3-6,8-11H,2H2,1H3,(H,12,13)/t3-,4-,5+,6-,8?/m0/s1


name: 9-Octylheptadecane-9-ol
cas: 17687-72-8
chemspiderid: 78696
dtxsid: DTXSID50170202
formula: C25H52O1
inchikey: GIJUBRUJCGBQEM-UHFFFAOYSA-N
norman_susdat_id: NS00025817
pubchem_cid: 87239
smiles: CCCCCCCCC(O)(CCCCCCCC)CCCCCCCC
inchi:
InChI=1S/C25H52O/c1-4-7-10-13-16-19-22-25(26,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h26H,4-24H2,1-3H3


name: Bisoxatin
cas: 17692-24-9
chebiid: CHEBI:135955
chemspiderid: 26684
dtxsid: DTXSID00170217
formula: C20H15N1O4
inchikey: BPKUDUSVDVLOPY-UHFFFAOYSA-N
norman_susdat_id: NS00025820
pubchem_cid: 28689
smiles: Oc1ccc(cc1)C1(Oc2c(NC1=O)cccc2)c1ccc(O)cc1
inchi:
InChI=1S/C20H15NO4/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)19(24)21-17-3-1-2-4-18(17)25-20/h1-12,22-23H,(H,21,24)


name: Diniprofylline
cas: 17692-30-7
formula: C22H20N6O6
inchikey: ZMXGPGZXYJCCHZ-UHFFFAOYSA-N
norman_susdat_id: NS00052685
pubchem_cid: 71692
smiles: O=C(OCC(OC(=O)C=1C=NC=CC1)CN2C=NC3=C2C(=O)N(C(=O)N3C)C)C=4C=NC=CC4
inchi:
InChI=1/C22H20N6O6/c1-26-18-17(19(29)27(2)22(26)32)28(13-25-18)11-16(34-21(31)15-6-4-8-24-10-15)12-33-20(30)14-5-3-7-23-9-14/h3-10,13,16H,11-12H2,1-2H3


name: etodroxizine
cas: 17692-34-1
chemspiderid: 94454
formula: C23H31Cl1N2O3
inchikey: SIRRINZRCWSWJA-UHFFFAOYSA-N
norman_susdat_id: NS00003809
pubchem_cid: 104623
smiles: OCCOCCOCCN1CCN(Cc2ccc(cc2)-c2ccc(Cl)cc2)CC1
inchi:
InChI=1S/C23H31ClN2O3/c24-23-7-5-22(6-8-23)21-3-1-20(2-4-21)19-26-11-9-25(10-12-26)13-15-28-17-18-29-16-14-27/h1-8,27H,9-19H2


name: Fomocaine
cas: 17692-39-6
chebiid: CHEBI:135329
chemspiderid: 64745
dtxsid: DTXSID0046222
formula: C20H25N1O2
inchikey: CVHGCWVMTZWGAY-UHFFFAOYSA-N
norman_susdat_id: NS00007033
pubchem_cid: 71693
smiles: C(CN1CCOCC1)Cc1ccc(COc2ccccc2)cc1
inchi:
InChI=1S/C20H25NO2/c1-2-6-20(7-3-1)23-17-19-10-8-18(9-11-19)5-4-12-21-13-15-22-16-14-21/h1-3,6-11H,4-5,12-17H2


name: Metergoline
cas: 17692-51-2
chemspiderid: 10039741
dtxsid: DTXSID5042584
formula: C25H29N3O2
inchikey: WZHJKEUHNJHDLS-QTGUNEKASA-O
norman_susdat_id: NS00005575
pubchem_cid: 11865408
smiles: C[NH+]1C[C@H](CNC(=O)OCc2ccccc2)C[C@H]2[C@H]1Cc1cn(C)c3cccc2c13
inchi:
InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/p+1/t18-,21+,23+/m0/s1


name: Mitoclomine
cas: 17692-54-5
chemspiderid: 26688
dtxsid: DTXSID30170220
formula: C16H19Cl2N1O1
inchikey: CLZXREZAEIUCGG-UHFFFAOYSA-N
norman_susdat_id: NS00025823
pubchem_cid: 28694
smiles: COc1c(C)cc(N(CCCl)CCCl)c2ccccc12
inchi:
InChI=1S/C16H19Cl2NO/c1-12-11-15(19(9-7-17)10-8-18)13-5-3-4-6-14(13)16(12)20-2/h3-6,11H,7-10H2,1-2H3


name: Oxitefonium bromide
cas: 17692-63-6
dtxsid: DTXSID60938875
formula: C19H26NO3S
inchikey: QTBFZNSOXHKZOD-UHFFFAOYSA-M
norman_susdat_id: NS00052425
pubchem_cid: 71891
smiles: [Br-].O=C(OCC[N+](C)(CC)CC)C(O)(C=1SC=CC1)C=2C=CC=CC2
inchi:
InChI=1/C19H26NO3S.BrH/c1-4-20(3,5-2)13-14-23-18(21)19(22,17-12-9-15-24-17)16-10-7-6-8-11-16;/h6-12,15,22H,4-5,13-14H2,1-3H3;1H/q+1;/p-1


name: Promethazine teoclate
cas: 17693-51-5
chebiid: CHEBI:32059
formula: C17H20N2S.C7H7ClN4O2
inchikey: YCXARMXCESBEDS-UHFFFAOYSA-N
norman_susdat_id: NS00086120
smiles: CC(CN1c2ccccc2Sc3ccccc13)N(C)C.CN4C(=O)N(C)c5[nH]c(Cl)nc5C4=O
inchi:
InChI=1/C17H20N2S.C7H7ClN4O2/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h4-11,13H,12H2,1-3H3;1-2H3,(H,9,10)


cas: 176948-83-7
formula: C72H156O37P6Ti2
norman_susdat_id: NS00101742
name:
Poly(oxy-1,2-ethanediyl), .alpha.-hydro-.omega.-butoxy-, ether with hexakis[bis(2-hydroxyethyl) phosphato-O'']-.mu.-oxodititanium (12:1)


cas: 176948-84-8
formula: C72H156O37P6Zr2
norman_susdat_id: NS00101743
name:
Poly(oxy-1,2-ethanediyl), .alpha.-hydro-.omega.-butoxy-, ether with hexakis[bis(2-hydroxyethyl) phosphato-O'']-.mu.-oxodizirconium (12:1)


name: 1-ethyl-2-[7-(1-ethyl-2(1H)-quinolylidene)hepta-1,3,5-trienyl]quinolinium iodide
cas: 17695-32-8
dtxsid: DTXSID80938877
formula: C29H29N2
inchikey: QISHCOOKKXNXNW-UHFFFAOYSA-M
norman_susdat_id: NS00053756
pubchem_cid: NA
smiles: [I-].C(C=CC=C1C=CC=2C=CC=CC2N1CC)=CC=CC=3C=CC=4C=CC=CC4[N+]3CC
inchi:
InChI=1/C29H29N2.HI/c1-3-30-26(22-20-24-14-10-12-18-28(24)30)16-8-6-5-7-9-17-27-23-21-25-15-11-13-19-29(25)31(27)4-2;/h5-23H,3-4H2,1-2H3;1H/q+1;/p-1


name: 4-Methylumbelliferyl palmitate
cas: 17695-48-6
chemspiderid: 78705
dtxsid: DTXSID30170225
formula: C26H38O4
inchikey: QKQVFFACWLFRRX-UHFFFAOYSA-N
norman_susdat_id: NS00025827
pubchem_cid: 87248
smiles: CCCCCCCCCCCCCCCC(=O)Oc1cc2c(cc1)c(C)cc(=O)o2
inchi:
InChI=1S/C26H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(27)29-22-17-18-23-21(2)19-26(28)30-24(23)20-22/h17-20H,3-16H2,1-2H3


name: Methyl [(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate
cas: 176972-62-6
chemspiderid: 9120315
formula: C12H16Cl1N1O3
inchikey: ZAZXPIZQYVPWAW-UHFFFAOYSA-N
norman_susdat_id: NS00008995
pubchem_cid: 10199032
smiles: COC(=O)NC(Cc1ccccc1)C(O)CCl
inchi:
InChI=1S/C12H16ClNO3/c1-17-12(16)14-10(11(15)8-13)7-9-5-3-2-4-6-9/h2-6,10-11,15H,7-8H2,1H3,(H,14,16)


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodooctadecane
cas: 176979-17-2
dtxsid: DTXSID00895372
formula: C18H20F17I
inchikey: PGTZMAVZAHEJCS-UHFFFAOYSA-N
norman_susdat_id: NS00108966
smiles: CCCCCCCCC(I)CC(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=1/C18H20F17I/c1-2-3-4-5-6-7-8-10(36)9-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h10H,2-9H2,1H3


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iododocosane
cas: 176979-18-3
dtxsid: DTXSID70895420
formula: C22H28F17I
inchikey: PZEUYQKZNADPEH-UHFFFAOYSA-N
norman_susdat_id: NS00111402
smiles: CCCCCCCCCCCCC(I)CC(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=1/C22H28F17I/c1-2-3-4-5-6-7-8-9-10-11-12-14(40)13-15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h14H,2-13H2,1H3


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodohexacosane
cas: 176979-19-4
dtxsid: DTXSID90895442
formula: C26H36F17I
inchikey: RUVGQMKKVSGKLP-UHFFFAOYSA-N
norman_susdat_id: NS00112089
smiles: CCCCCCCCCCCCCCCCC(I)CC(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=1/C26H36F17I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(44)17-19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)26(41,42)43/h18H,2-17H2,1H3


name: α-Cubebene
cas: 17699-14-8
chebiid: CHEBI:10224
chemspiderid: 390811
dtxsid: DTXSID3058325
formula: C15H24
inchikey: XUEHVOLRMXNRKQ-KHMAMNHCSA-N
norman_susdat_id: NS00114127
pubchem_cid: 442359
smiles: [H][C@]12[C@@H](CC[C@@H](C)[C@]11CC=C(C)[C@]21[H])C(C)C
inchi:
InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h7,9,11-14H,5-6,8H2,1-4H3/t11-,12+,13-,14-,15+/m1/s1


name: Dibutyl chlorendate
cas: 1770-80-5
chemspiderid: 191879
dtxsid: DTXSID1051802
formula: C17H20Cl6O4
inchikey: UJAHPBDUQZFDLA-UHFFFAOYSA-N
norman_susdat_id: NS00003732
pubchem_cid: 221178
smiles: CCCCOC(=O)C1C(C(=O)OCCCC)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
inchi:
InChI=1S/C17H20Cl6O4/c1-3-5-7-26-13(24)9-10(14(25)27-8-6-4-2)16(21)12(19)11(18)15(9,20)17(16,22)23/h9-10H,3-8H2,1-2H3


name: Decaborane
cas: 17702-41-9
dtxsid: DTXSID80880049
formula: B10H14
inchi: InChI=1S/B10H14/c11-5-1-2-3(1,5)7(2,9(3,5,11)13-7)8(2)4(1,2)6(1,5)10(4,8,12-6)14-8/h1-10H
inchikey: XAMMYYSPUSIWAS-UHFFFAOYSA-N
norman_susdat_id: NS00075529
smiles:
[H][B]1234[H][B]115([H])[B]678([H])[H][B]669([H])[H][B]66%10([H])[B]22([H])([H]3)[B]411([H])[B]573([H])[B]896([H])[B]%10213[H]


name: Ambrisentan
cas: 177036-94-1
chebiid: CHEBI:94365
chemspiderid: 171133
dtxsid: DTXSID4046282
formula: C22H22N2O4
inchikey: OUJTZYPIHDYQMC-UHFFFAOYSA-N
norman_susdat_id: NS00009111
pubchem_cid: 197712
smiles: COC(C(Oc1nc(C)cc(C)n1)C(O)=O)(c1ccccc1)c1ccccc1
inchi:
InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)


name: 2,4,6,8,10-pentamethyl-2,4,6,8,10-pentavinylcyclopentasiloxane
cas: 17704-22-2
dtxsid: DTXSID9066251
formula: C15H30O5Si5
inchikey: ZBXBDQPVXIIXJS-UHFFFAOYSA-N
norman_susdat_id: NS00052722
pubchem_cid: 87261
smiles: O1[Si](O[Si](O[Si](O[Si](O[Si]1(C=C)C)(C=C)C)(C=C)C)(C=C)C)(C=C)C
inchi:
InChI=1/C15H30O5Si5/c1-11-21(6)16-22(7,12-2)18-24(9,14-4)20-25(10,15-5)19-23(8,13-3)17-21/h11-15H,1-5H2,6-10H3


name: 2-aminobutyl oleate
cas: 17705-81-6
formula: C22H43NO2
inchikey: PAJXKWALMFXULT-QXMHVHEDSA-N
norman_susdat_id: NS00053757
pubchem_cid: 6436460
smiles: O=C(OCC(N)CC)CCCCCCCC=CCCCCCCCC
inchi:
InChI=1/C22H43NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)25-20-21(23)4-2/h11-12,21H,3-10,13-20,23H2,1-2H3


name: Trisodium 5-amino-4-hydroxy-3-[(4-sulphonatophenyl)azo]naphthalene-2,7-disulphonate
cas: 17716-41-5
formula: C16H13N3O10S3
inchikey: LQRFRNFLSZCOHZ-UHFFFAOYSA-K
norman_susdat_id: NS00052838
pubchem_cid: 2827034
inchi:
InChI=1/C16H13N3O10S3.3Na/c17-12-7-11(31(24,25)26)5-8-6-13(32(27,28)29)15(16(20)14(8)12)19-18-9-1-3-10(4-2-9)30(21,22)23;;;/h1-7,20H,17H2,(H,21,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3

smiles:
[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC=2C(O)=C3C(N)=CC(=CC3=CC2S(=O)(=O)[O-])S(=O)(=O)[O-])C=C1


name: Pranosal
cas: 17716-89-1
formula: C16H23NO3
inchikey: TVNKQHWRADJSQD-UHFFFAOYSA-N
norman_susdat_id: NS00052428
pubchem_cid: 71694
smiles: O=C(OCCCN1C(C)CCC1C)C=2C=CC=CC2O
inchi:
InChI=1/C16H23NO3/c1-12-8-9-13(2)17(12)10-5-11-20-16(19)14-6-3-4-7-15(14)18/h3-4,6-7,12-13,18H,5,8-11H2,1-2H3


name: Sodium p-[[4-[3-(2-arsono-4-nitrophenyl)triazen-1-yl]phenyl]azo]benzenesulphonate
cas: 1772-02-7
formula: C18H15AsN6O8S.Na
inchikey: VMTPWQCIVCBDNY-UHFFFAOYSA-M
norman_susdat_id: NS00083113
smiles: [Na+].[O-]S(=O)(=O)c1ccc(cc1)N=Nc3ccc(N=NNc2ccc(cc2[As](O)(O)=O)[N+]([O-])=O)cc3
inchi:
InChI=1/C18H15AsN6O8S.Na/c26-19(27,28)17-11-15(25(29)30)7-10-18(17)23-24-22-14-3-1-12(2-4-14)20-21-13-5-8-16(9-6-13)34(31,32)33;/h1-11H,(H,22,23)(H2,26,27,28)(H,31,32,33);/q;+1/p-1


name: 1,4-Diamino-5,8-dihydroxy-2-(phenylthio)anthraquinone
cas: 17727-74-1
chemspiderid: 78727
dtxsid: DTXSID40170276
formula: C20H14N2O4S1
inchikey: PUHVZLBTWPOIFZ-UHFFFAOYSA-N
norman_susdat_id: NS00025845
pubchem_cid: 87271
smiles: Nc1c2C(=O)c3c(c(O)ccc3O)C(=O)c2c(N)c(Sc2ccccc2)c1
inchi:
InChI=1S/C20H14N2O4S/c21-10-8-13(27-9-4-2-1-3-5-9)18(22)17-14(10)19(25)15-11(23)6-7-12(24)16(15)20(17)26/h1-8,23-24H,21-22H2


name: Chlorendate dimethyl
cas: 1773-89-3
chemspiderid: 144549
dtxsid: DTXSID3040306
formula: C11H8Cl6O4
inchikey: MDHHRPHYYRMIPH-UHFFFAOYNA-N
norman_susdat_id: NS00025847
pubchem_cid: NA
smiles: COC(=O)C1C(C(=O)OC)C2(Cl)C(=C(Cl)C1(Cl)C2(Cl)Cl)Cl
inchi:
InChI=1S/C11H8Cl6O4/c1-20-7(18)3-4(8(19)21-2)10(15)6(13)5(12)9(3,14)11(10,16)17/h3-4H,1-2H3/t3-,4-,9-,10+/m1/s1


name: N-[1-[(phenylmethoxy)carbonyl]-L-prolyl]-L-methionine
cas: 17730-18-6
dtxsid: DTXSID80938918
formula: C18H24N2O5S
inchikey: QHSSZNCPOQRYPJ-GJZGRUSLSA-N
norman_susdat_id: NS00052723
pubchem_cid: 7408074
smiles: O=C(OCC=1C=CC=CC1)N2CCCC2C(=O)NC(C(=O)O)CCSC
inchi:
InChI=1/C18H24N2O5S/c1-26-11-9-14(17(22)23)19-16(21)15-8-5-10-20(15)18(24)25-12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3,(H,19,21)(H,22,23)


name: 13-Eicosenoic acid
cas: 17735-94-3
dtxsid: DTXSID80402624
formula: C20H38O2
inchikey: URXZXNYJPAJJOQ-UHFFFAOYSA-N
norman_susdat_id: NS00077103
smiles: CCCCCCC=CCCCCCCCCCCCC(O)=O
inchi:
InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h7-8H,2-6,9-19H2,1H3,(H,21,22)


name: 14(Z)-Eicosenoic acid
cas: 17735-95-4
chebiid: CHEBI:167721
chemspiderid: 4445897
formula: C20H38O2
inchikey: RMUJWENALAQPCS-SREVYHEPSA-N
norman_susdat_id: NS00018710
pubchem_cid: 5282770
smiles: CCCCCC=CCCCCCCCCCCCCC(=O)O
inchi:
InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7H,2-5,8-19H2,1H3,(H,21,22)/b7-6-


name: Santalidol
cas: 17735-99-8
chemspiderid: 78124
dtxsid: DTXSID6051803
formula: C17H30O2
inchikey: RGGISOXPWGFYBO-UHFFFAOYNA-N
norman_susdat_id: NS00025846
pubchem_cid: NA
smiles: COC1CCCC(C1O)C1(C)C2CCC(C2)C1(C)C
inchi:
InChI=1S/C17H30O2/c1-16(2)11-8-9-12(10-11)17(16,3)13-6-5-7-14(19-4)15(13)18/h11-15,18H,5-10H2,1-4H3/t11-,12+,13+,14-,15-,17-/m0/s1


name: Dipentyl hydrogen phosphate, compound with (Z)-octadec-9-en-1-amine (1:1)
cas: 17736-01-5
formula: C18H37N.C10H23O4P
inchikey: KQVBOPFRMLBVAE-KVVVOXFISA-N
norman_susdat_id: NS00086122
smiles: CCCCCCCC\C=C/CCCCCCCCN.CCCCCOP(=O)(O)OCCCCC
inchi:
InChI=1/C18H37N.C10H23O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-3-5-7-9-13-15(11,12)14-10-8-6-4-2/h9-10H,2-8,11-19H2,1H3;3-10H2,1-2H3,(H,11,12)


name: (Z)-N-methyl-N-(1-oxo-9-octadecenyl)glycine, compound with 2,2',2''-nitrilotri(ethanol) (1:1)
cas: 17736-08-2
formula: C21H39NO3.C6H15NO3
inchikey: FUUGOUJDTGRGMR-GMFCBQQYSA-N
norman_susdat_id: NS00086030
smiles: CCCCCCCC\C=C/CCCCCCCC(=O)N(C)CC(=O)O.OCCN(CCO)CCO
inchi:
InChI=1/C21H39NO3.C6H15NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25;8-4-1-7(2-5-9)3-6-10/h10-11H,3-9,12-19H2,1-2H3,(H,24,25);8-10H,1-6H2


name: 3a,17,21-trihydroxy-5ß-pregnane-11,20-dione 21-acetate
cas: 17736-20-8
dtxsid: DTXSID10938926
formula: C23H34O6
inchikey: MULICLCRGFYQJF-LLTWYMBTSA-N
norman_susdat_id: NS00052429
pubchem_cid: 223685
smiles: O=C(OCC(=O)C1(O)CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC21C)C
inchi:
InChI=1/C23H34O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h14-17,20,25,28H,4-12H2,1-3H3


name: Clonixin
cas: 17737-65-4
chebiid: CHEBI:76200
chemspiderid: 26711
dtxsid: DTXSID2046121
formula: C13H11Cl1N2O2
inchikey: CLOMYZFHNHFSIQ-UHFFFAOYSA-N
norman_susdat_id: NS00021762
pubchem_cid: 28718
smiles: Cc1c(Nc2c(cccn2)C(=O)O)cccc1Cl
inchi:
InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)


name: 1H-Indene-6-carboxylic acid, 3-hydroxy-2-(3-hydroxy-2-quinolinyl)-1-oxo-
cas: 17739-41-2
chemspiderid: 4588329
dtxsid: DTXSID4066254
formula: C19H11N1O5
inchikey: JBBOTEFHSNYTCP-UHFFFAOYSA-N
norman_susdat_id: NS00025848
pubchem_cid: NA
smiles: OC(=O)c1cc2c(cc1)C(=O)/C(=c1/[nH]c3c(cccc3)cc1O)/C2=O
inchi:
InChI=1S/C19H11NO5/c21-14-8-9-3-1-2-4-13(9)20-16(14)15-17(22)11-6-5-10(19(24)25)7-12(11)18(15)23/h1-8,20-21H,(H,24,25)/b16-15-


name: Benthiavalicarb-isopropyl
cas: 177406-68-7
chebiid: CHEBI:81732
chemspiderid: 11677329
dtxsid: DTXSID9058232
formula: C18H24F1N3O3S1
inchikey: USRKFGIXLGKMKU-ABAIWWIYSA-N
norman_susdat_id: NS00008009
pubchem_cid: 53297381
smiles: CC(C)OC(O)=N[C@@H](C(C)C)C(O)=N[C@H](C)c1nc2ccc(F)cc2s1
inchi:
InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/t11-,15+/m1/s1


name: 10:2 Fluorotelomer acrylate
cas: 17741-60-5
chemspiderid: 78728
dtxsid: DTXSID9037743
formula: C15H7F21O2
inchikey: FIAHOPQKBBASOY-UHFFFAOYSA-N
norman_susdat_id: NS00009795
pubchem_cid: 87274
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)CCOC(=O)C=C
inchi:
InChI=1S/C15H7F21O2/c1-2-5(37)38-4-3-6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)14(32,33)15(34,35)36/h2H,1,3-4H2


name: 4-{4-[(2,6-Dichloro-4-nitrophenyl)diazenyl]phenyl}thiomorpholine 1,1-dioxide
cas: 17741-62-7
chemspiderid: 78729
dtxsid: DTXSID1051804
formula: C16H14Cl2N4O4S1
inchikey: LDQKKASRFRIRPV-UHFFFAOYSA-N
norman_susdat_id: NS00025849
pubchem_cid: 87275
smiles: [O-][N+](=O)c1cc(Cl)c(N=Nc2ccc(cc2)N2CCS(=O)(=O)CC2)c(Cl)c1
inchi:
InChI=1S/C16H14Cl2N4O4S/c17-14-9-13(22(23)24)10-15(18)16(14)20-19-11-1-3-12(4-2-11)21-5-7-27(25,26)8-6-21/h1-4,9-10H,5-8H2/b20-19+


name: Benzamide, N,N'-[6,13-bis(acetylamino)-2,9-diethoxy-3,10-triphenodioxazinediyl]bis-
cas: 17741-63-8
chemspiderid: 4588330
dtxsid: DTXSID4066256
formula: C40H34N6O8
inchikey: RVIBUAHWQKVQEF-UHFFFAOYSA-N
norman_susdat_id: NS00007659
pubchem_cid: 5483916
smiles: CCOc1cc2N=c3c(NC(C)=O)c4Oc5cc(NC(=O)c6ccccc6)c(OCC)cc5N=c4c(NC(C)=O)c3Oc2cc1NC(=O)c1ccccc1
inchi:
InChI=1S/C40H34N6O8/c1-5-51-29-17-27-31(19-25(29)45-39(49)23-13-9-7-10-14-23)53-37-34(42-22(4)48)36-38(33(35(37)43-27)41-21(3)47)54-32-20-26(30(52-6-2)18-28(32)44-36)46-40(50)24-15-11-8-12-16-24/h7-20H,5-6H2,1-4H3,(H,41,47)(H,42,48)(H,45,49)(H,46,50)


name: Cytidine 5'-(disodium phosphate)
cas: 1774-14-3
formula: C9H14N3O8P.2Na
inchikey: INTPYBRGLGSMRA-UHFFFAOYSA-L
norman_susdat_id: NS00082498
smiles: NC1=NC(=O)N(C=C1)C2OC(COP(=O)(O[Na])O[Na])C(O)C2O
inchi:
InChI=1/C9H14N3O8P.2Na/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;;/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18);;/q;2*+1/p-2/rC9H12N3Na2O8P/c10-5-1-2-12(9(17)11-5)8-7(16)6(15)4(20-8)3-19-23(18,21-13)22-14/h1-2,4,6-8,15-16H,3H2,(H2,10,11,17)


name: N,N'-[azinobis(methylidyne-4,1-phenylene)]bis(acetamide)
cas: 17745-84-5
formula: C18H18N4O2
inchikey: JXCKZXJGLRVCNJ-UHFFFAOYSA-N
norman_susdat_id: NS00052761
pubchem_cid: NA
smiles: O=CC1=CC=C(C=C1)NC(=NN=C(NC2=CC=C(C=O)C=C2)C)C
inchi:
InChI=1/C18H18N4O2/c1-13(19-17-7-3-15(11-23)4-8-17)21-22-14(2)20-18-9-5-16(12-24)6-10-18/h3-12H,1-2H3,(H,19,21)(H,20,22)


cas: 177473-71-1
dtxsid: DTXSID90897628
norman_susdat_id: NS00112225
name:
Siloxanes and Silicones, di-Me, vinyl group-terminated, polymers with 4-bromo-3,3,4,4-tetrafluoro-1-butene, 1,1-difluoroethene, 1,1,2,3,3,3-hexafluoro-1-propene and tetrafluoroethene


cas: 177484-43-4
dtxsid: DTXSID00882803
norman_susdat_id: NS00108906
name:
Propanenitrile, 2,3,3,3-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-[(trifluoroethenyl)oxy]propoxy]-, polymer with tetrafluoroethene and trifluoro(trifluoromethoxy)ethene


cas: 17752-85-1
dtxsid: DTXSID90889664
formula: C19H12Cl2N6O10S3
inchikey: YQEHHPFEQLDFCN-UHFFFAOYSA-K
norman_susdat_id: NS00052859
pubchem_cid: 87292
name:
Trisodium 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-sulphonatophenyl)azo]naphthalene-2,7-disulphonate

inchi:
InChI=1/C19H12Cl2N6O10S3.3Na/c20-17-23-18(21)25-19(24-17)22-11-7-9(38(29,30)31)5-8-6-13(40(35,36)37)15(16(28)14(8)11)27-26-10-3-1-2-4-12(10)39(32,33)34;;;/h1-7,28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,22,23,24,25);;;/q;3*+1/p-3

smiles:
[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=2C=C(C(N=NC=3C=CC=CC3S(=O)(=O)[O-])=C(O)C2C(=C1)NC=4N=C(Cl)N=C(Cl)N4)S(=O)(=O)[O-]


cas: 17754-44-8
formula: C30H46O16S2.2K
inchikey: IUCNQFHEWLYECJ-NFVMRPHMSA-L
norman_susdat_id: NS00086145
name:
Dipotassium hydrogen 15a-hydroxy-2ß-[[2-O-isovaleryl-3,4a-di-O-sulphonato-ß-D-glucopyranosyl]oxy]-19-norkaur-16-en-18-oate

inchi:
InChI=1/C30H46O16S2.2K.H2/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17;;;/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41);;;1H/q;3*+1/p-3

smiles:
[H+].[K+].[K+].CC(C)CC(=O)O[C@@H]5[C@@H](OS([O-])(=O)=O)[C@H](OS([O-])(=O)=O)[C@@H](CO)O[C@H]5O[C@H]1C[C@]2(C)[C@H]4CC[C@H]3C[C@]4(CC[C@H]2[C@@H](C1)C([O-])=O)[C@@H](O)C3=C


name: 2H-1-Benzopyran-7-amine, 3-(1H-benzimidazol-2-yl)-N,N-diethyl-2-imino-
cas: 17754-91-5
chemspiderid: 78745
dtxsid: DTXSID8066260
formula: C20H20N4O1
inchikey: OPJVECATCLMTEH-UHFFFAOYSA-N
norman_susdat_id: NS00025855
pubchem_cid: 87294
smiles: CCN(CC)c1ccc2cc(c3nc4ccccc4[nH]3)c(=N)oc2c1
inchi:
InChI=1S/C20H20N4O/c1-3-24(4-2)14-10-9-13-11-15(19(21)25-18(13)12-14)20-22-16-7-5-6-8-17(16)23-20/h5-12,21H,3-4H2,1-2H3,(H,22,23)/b21-19+


name: Quintiofos
cas: 1776-83-6
chemspiderid: 65055
dtxsid: DTXSID1042368
formula: C17H16N1O2P1S1
inchikey: OYFLKNAULOKYRI-UHFFFAOYNA-N
norman_susdat_id: NS00025858
pubchem_cid: NA
smiles: CCOP(=S)(Oc1cccc2cccnc12)c1ccccc1
inchi:
InChI=1S/C17H16NO2PS/c1-2-19-21(22,15-10-4-3-5-11-15)20-16-12-6-8-14-9-7-13-18-17(14)16/h3-13H,2H2,1H3/t21-/m1/s1


name: Tricyclo(3.3.1.13,7)dec-1,3-diyldi(acetic acid)
cas: 17768-28-4
chemspiderid: 78129
dtxsid: DTXSID30170366
formula: C14H20O4
inchikey: UTENGZNBNPABQE-UHFFFAOYSA-N
norman_susdat_id: NS00025857
pubchem_cid: 86624
smiles: OC(=O)CC12CC3CC(C1)CC(CC(=O)O)(C3)C2
inchi:
InChI=1S/C14H20O4/c15-11(16)6-13-2-9-1-10(4-13)5-14(3-9,8-13)7-12(17)18/h9-10H,1-8H2,(H,15,16)(H,17,18)/t9-,10+,13-,14+


name: Tris(2-hydroxyethyl) benzene-1,2,4-tricarboxylate
cas: 17773-18-1
chemspiderid: 78751
dtxsid: DTXSID80170371
formula: C15H18O9
inchikey: RKRLWZJUPQYOQF-UHFFFAOYSA-N
norman_susdat_id: NS00025860
pubchem_cid: 87301
smiles: OCCOC(=O)c1cc(C(=O)OCCO)c(cc1)C(=O)OCCO
inchi:
InChI=1S/C15H18O9/c16-3-6-22-13(19)10-1-2-11(14(20)23-7-4-17)12(9-10)15(21)24-8-5-18/h1-2,9,16-18H,3-8H2


name: 1,3-bis[(4-butylphenyl)methyl]-1H-imidazolium chloride
cas: 17774-72-0
dtxsid: DTXSID70938987
formula: C25H34N2
inchikey: MZMLXWAMPPGYHB-UHFFFAOYSA-N
norman_susdat_id: NS00052762
pubchem_cid: 3014991
smiles: [Cl-].C=1C=C(C=CC1CN2C=C[NH+](CC3=CC=C(C=C3)CCCC)C2)CCCC
inchi:
InChI=1/C25H34N2.ClH/c1-3-5-7-22-9-13-24(14-10-22)19-26-17-18-27(21-26)20-25-15-11-23(12-16-25)8-6-4-2;/h9-18H,3-8,19-21H2,1-2H3;1H


name: 2-Amino-2'-(o-fluorobenzoyl)-4'-nitroacetanilide hydrochloride
cas: 17777-73-0
chemspiderid: 2283232
dtxsid: DTXSID40170377
formula: C15H12F1N3O4
inchikey: CVVDHEZLNJBKOM-UHFFFAOYSA-N
norman_susdat_id: NS00025861
pubchem_cid: 91997471
smiles: [Cl-].NCC(=O)Nc1c(cc(cc1)[N+](=O)[O-])C(=O)c1ccccc1F.[H+]
inchi:
InChI=1S/C15H12FN3O4/c16-12-4-2-1-3-10(12)15(21)11-7-9(19(22)23)5-6-13(11)18-14(20)8-17/h1-7H,8,17H2,(H,18,20)


name: Ailantinol B
cas: 177794-39-7
chemspiderid: 10739389
formula: C20H26O8
inchikey: WTDQKXYYDYGVFN-PYCUNDFFSA-N
norman_susdat_id: NS00094259
pubchem_cid: 8914722
smiles:
CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@H]([C@@]([C@@H]4CC(=O)O3)(C)O)O)(OC5)O)C)O


name: Rabeprazole
cas: 177795-60-7
chebiid: CHEBI:134729
dtxsid: DTXSID00432680
formula: C18H21N3O3S
inchikey: YREYEVIYCVEVJK-RUZDIDTESA-N
norman_susdat_id: NS00099043
pubchem_cid: 9906855
smiles: COCCCOc1ccnc(C[S@@](=O)c2nc3ccccc3[nH]2)c1C
inchi:
InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)/t25-/m1/s1


name: 3beta-Acetoxy-5-pregnene-20-one
cas: 1778-02-5
chemspiderid: 14920
dtxsid: DTXSID3048942
formula: C23H34O3
inchikey: CRRKVZVYZQXICQ-UHFFFAOYSA-N
norman_susdat_id: NS00014008
pubchem_cid: 15686
smiles: CC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C(C)=O)C3CC=C2C1
inchi:
InChI=1S/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,17-21H,6-13H2,1-4H3


name: Tetrabutylphosphonium acetate, compound with acetic acid
cas: 17786-43-5
formula: C16H36P.C2H4O2.C2H3O2
inchikey: BZPUUPVCWNNZKW-UHFFFAOYSA-M
norman_susdat_id: NS00086080
smiles: CCCC[P+](CCCC)(CCCC)CCCC.CC(=O)O.CC(=O)[O-]
inchi:
InChI=1/C16H36P.2C2H4O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*1-2(3)4/h5-16H2,1-4H3;2*1H3,(H,3,4)/q+1;;/p-1


name: Chlorodiisobutylaluminium
cas: 1779-25-5
formula: C8H18AlCl
inchikey: HQMRIBYCTLBDAK-UHFFFAOYSA-M
norman_susdat_id: NS00082842
smiles: CC(C)C[Al](Cl)CC(C)C
inchi:
InChI=1/2C4H9.Al.ClH/c2*1-4(2)3;;/h2*4H,1H2,2-3H3;;1H/q;;+1;/p-1/rC8H18AlCl/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3


name: butyltriphÃ©nyl-phosphonium
cas: 1779-51-7
chemspiderid: 140351
formula: C22H24P1
inchikey: BEVHTMLFDWFAQF-UHFFFAOYSA-N
norman_susdat_id: NS00014212
pubchem_cid: 159629
smiles: [Br-].CCCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3
inchi:
InChI=1S/C22H24P.BrH/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-18H,2-3,19H2,1H3;1H/q+1;/p-1


name: [(methylthio)methyl]triphenylphosphonium chloride
cas: 1779-54-0
dtxsid: DTXSID40939002
formula: C20H20PS
inchikey: CREBIKHUZHBYJU-UHFFFAOYSA-M
norman_susdat_id: NS00047102
pubchem_cid: 3083732
smiles: [Cl-].S(C)C[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3
inchi:
InChI=1/C20H20PS.ClH/c1-22-17-21(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;/h2-16H,17H2,1H3;1H/q+1;/p-1


name: (2-methoxy-2-oxoethyl)triphenylphosphonium bromide
cas: 1779-58-4
dtxsid: DTXSID00939003
formula: C21H20O2P
inchikey: VCWBQLMDSMSVRL-UHFFFAOYSA-M
norman_susdat_id: NS00047806
pubchem_cid: 2733211
smiles: [Br-].O=C(OC)C[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3
inchi:
InChI=1/C21H20O2P.BrH/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;/h2-16H,17H2,1H3;1H/q+1;/p-1


name: tert-Butyloxycarbonyl-L-histidine
cas: 17791-52-5
chemspiderid: 78758
dtxsid: DTXSID80170396
formula: C11H17N3O4
inchikey: AYMLQYFMYHISQO-QMMMGPOBSA-N
norman_susdat_id: NS00025868
pubchem_cid: 51676902
smiles: CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]
inchi:
InChI=1S/C11H17N3O4/c1-11(2,3)18-10(17)14-8(9(15)16)4-7-5-12-6-13-7/h5-6,8H,4H2,1-3H3,(H,12,13)(H,14,17)(H,15,16)/t8-/m0/s1


name: 3-[4-(4-Fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]prop-2-enal
cas: 177964-68-0
chemspiderid: 8467221
dtxsid: DTXSID20698882
formula: C22H26F1N1O2
inchikey: HEGITGKZHDOFJZ-UHFFFAOYSA-N
norman_susdat_id: NS00009141
pubchem_cid: 53425450
smiles: COCc1c(nc(C(C)C)c(C=CC=O)c1-c1ccc(F)cc1)C(C)C
inchi:
InChI=1S/C22H26FNO2/c1-14(2)21-18(7-6-12-25)20(16-8-10-17(23)11-9-16)19(13-26-5)22(24-21)15(3)4/h6-12,14-15H,13H2,1-5H3


name: 3,3'-spirobi[3H-naphtho[2,1-b]pyran]
cas: 178-10-9
dtxsid: DTXSID50170409
formula: C25H16O2
inchikey: XJPKXCFTCNYEKP-UHFFFAOYSA-N
norman_susdat_id: NS00041886
pubchem_cid: 67436
smiles: O1C2=CC=C3C=CC=CC3=C2C=CC14OC5=CC=C6C=CC=CC6=C5C=C4
inchi:
InChI=1/C25H16O2/c1-3-7-19-17(5-1)9-11-23-21(19)13-15-25(26-23)16-14-22-20-8-4-2-6-18(20)10-12-24(22)27-25/h1-16H


name: MLS002694057
cas: 17801-44-4
chemspiderid: 221737
dtxsid: DTXSID80291797
formula: C14H13N5O4
inchikey: YAKCXRCZVYGCIP-UHFFFAOYSA-N
norman_susdat_id: NS00017315
pubchem_cid: 254185
smiles: O=N(=O)c1c(nc[nH]c1=NCc1ccco1)NCc1ccco1
inchi:
InChI=1S/C14H13N5O4/c20-19(21)12-13(15-7-10-3-1-5-22-10)17-9-18-14(12)16-8-11-4-2-6-23-11/h1-6,9H,7-8H2,(H2,15,16,17,18)


cas: 17804-49-8
formula: C19H12Cl2N6O7S2.2Na
inchikey: XWZDJOJCYUSIEY-UHFFFAOYSA-L
norman_susdat_id: NS00085759
smiles: [Na+].[Na+].Clc4nc(Nc2cc(cc3cc(c(N=Nc1ccccc1)c(O)c23)S([O-])(=O)=O)S([O-])(=O)=O)nc(Cl)n4
name:
Disodium 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-(phenylazo)naphthalene-2,7-disulphonate

inchi:
InChI=1/C19H12Cl2N6O7S2.2Na/c20-17-23-18(21)25-19(24-17)22-12-8-11(35(29,30)31)6-9-7-13(36(32,33)34)15(16(28)14(9)12)27-26-10-4-2-1-3-5-10;;/h1-8,28H,(H,29,30,31)(H,32,33,34)(H,22,23,24,25);;/q;2*+1/p-2


name: Trisodium 8-[[3-[(3-aminobenzoyl)amino]-4-methylbenzoyl]amino]naphthalene-1,3,5-trisulphonate
cas: 17804-51-2
formula: C25H21N3O11S3
inchikey: LVYRDRZCPZDCCY-UHFFFAOYSA-K
norman_susdat_id: NS00052776
pubchem_cid: 365537
inchi:
InChI=1/C25H21N3O11S3.3Na/c1-13-5-6-15(10-20(13)28-24(29)14-3-2-4-16(26)9-14)25(30)27-19-7-8-21(41(34,35)36)18-11-17(40(31,32)33)12-22(23(18)19)42(37,38)39;;;/h2-12H,26H2,1H3,(H,27,30)(H,28,29)(H,31,32,33)(H,34,35,36)(H,37,38,39);;;/q;3*+1/p-3

smiles:
[Na+].[Na+].[Na+].O=C(NC1=CC=C(C2=CC(=CC(=C12)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])C3=CC=C(C(=C3)NC(=O)C=4C=CC=C(N)C4)C


name: Opaviraline
cas: 178040-94-3
dtxsid: DTXSID60170415
formula: C14H17FN2O3
inchikey: KELNNWMENBUHNS-NSHDSACASA-N
norman_susdat_id: NS00069564
pubchem_cid: 154048
smiles: CC[C@H]1C(=O)Nc2ccc(F)cc2N1C(=O)OC(C)C
inchi:
InChI=1S/C14H17FN2O3/c1-4-11-13(18)16-10-6-5-9(15)7-12(10)17(11)14(19)20-8(2)3/h5-8,11H,4H2,1-3H3,(H,16,18)/t11-/m0/s1


name: 4-[(2,4-dinitrophenyl)azo]-N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide
cas: 17809-07-3
dtxsid: DTXSID00884988
formula: C25H21N5O7
inchikey: DDGULPZDBLQQIL-UHFFFAOYSA-N
norman_susdat_id: NS00053793
pubchem_cid: 87315
smiles: O=C(NC=1C=CC=CC1OCC)C2=CC=3C=CC=CC3C(N=NC4=CC=C(C=C4[N+](=O)[O-])[N+](=O)[O-])=C2O
inchi:
InChI=1/C25H19N5O7/c1-2-37-22-10-6-5-9-20(22)26-25(32)18-13-15-7-3-4-8-17(15)23(24(18)31)28-27-19-12-11-16(29(33)34)14-21(19)30(35)36/h3-14,31H,2H2,1H3,(H,26,32)


name: 3-[(Perfluorooctane-1-sulfonyl)amino]-N,N-dimethylpropan-1-amine N-oxide potassium
cas: 178094-69-4
chemspiderid: NA
dtxsid: DTXSID90881345
formula: C13H13F17N2O3S1
inchikey: NPRHMPPFGZNNJX-UHFFFAOYSA-N
norman_susdat_id: NS00011425
pubchem_cid: 13019735
smiles: [K+].C[N+](C)([O-])CCC[N-]S(=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
inchi:
InChI=1S/C13H12F17N2O3S.K/c1-32(2,33)5-3-4-31-36(34,35)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28;/h3-5H2,1-2H3;/q-1;+1


name: 3-[(Perfluoroheptane-1-sulfonyl)amino]-N,N-dimethylpropan-1-amine N-oxide potassium salt
cas: 178094-70-7
dtxsid: DTXSID80893553
formula: C12H12F15KN2O3S
inchikey: GKRZHKFRSWMKBR-UHFFFAOYSA-N
norman_susdat_id: NS00111707
smiles: [K+].C[N+](C)([O-])CCC[N-]S(=O)(=O)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/C12H12F15N2O3S.K/c1-29(2,30)5-3-4-28-33(31,32)12(26,27)10(21,22)8(17,18)6(13,14)7(15,16)9(19,20)11(23,24)25;/h3-5H2,1-2H3;/q-1;+1


name: 3-[(Perfluorohexane-1-sulfonyl)amino]-N,N-dimethylpropan-1-amine N-oxide potassium salt
cas: 178094-71-8
dtxsid: DTXSID70893562
formula: C11H12F13KN2O3S
inchikey: RGDBUGCDVNXVOA-UHFFFAOYSA-N
norman_susdat_id: NS00111374
smiles: [K+].C[N+](C)([O-])CCC[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C11H12F13N2O3S.K/c1-26(2,27)5-3-4-25-30(28,29)11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22;/h3-5H2,1-2H3;/q-1;+1


name: 3-[(Perfluoropentane-1-sulfonyl)amino]-N,N-dimethylpropan-1-amine N-oxide potassium salt
cas: 178094-72-9
dtxsid: DTXSID30893563
formula: C10H12F11KN2O3S
inchikey: AWJLAKBZJQHSOY-UHFFFAOYSA-N
norman_susdat_id: NS00110001
smiles: [K+].C[N+](C)([O-])CCC[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C10H12F11N2O3S.K/c1-23(2,24)5-3-4-22-27(25,26)10(20,21)8(15,16)6(11,12)7(13,14)9(17,18)19;/h3-5H2,1-2H3;/q-1;+1


name: 3-[(Perfluorobutane-1-sulfonyl)amino]-N,N-dimethylpropan-1-amine N-oxide potassium salt
cas: 178094-73-0
dtxsid: DTXSID90893564
formula: C9H12F9KN2O3S
inchikey: XKJMYQOPSMIYEQ-UHFFFAOYSA-N
norman_susdat_id: NS00112059
smiles: [K+].C[N+](C)([O-])CCC[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C9H12F9N2O3S.K/c1-20(2,21)5-3-4-19-24(22,23)9(17,18)7(12,13)6(10,11)8(14,15)16;/h3-5H2,1-2H3;/q-1;+1


name: Barium 4-[(4-chloro-5-methyl-2-sulphonatophenyl)azo]-3-hydroxy-2-naphthoate
cas: 17814-20-9
formula: C18H13ClN2O6S.Ba
inchikey: NZLBWSOXCACJSR-UHFFFAOYSA-L
norman_susdat_id: NS00085760
smiles: [Ba+2].Cc3cc(N=Nc1c2ccccc2cc(C([O-])=O)c1O)c(cc3Cl)S([O-])(=O)=O
inchi:
InChI=1/C18H13ClN2O6S.Ba/c1-9-6-14(15(8-13(9)19)28(25,26)27)20-21-16-11-5-3-2-4-10(11)7-12(17(16)22)18(23)24;/h2-8,22H,1H3,(H,23,24)(H,25,26,27);/q;+2/p-2


name: (4-carboxybutyl)triphenylphosphonium bromide
cas: 17814-85-6
dtxsid: DTXSID6057669
formula: C23H24O2P
inchikey: MLOSJPZSZWUDSK-UHFFFAOYSA-N
norman_susdat_id: NS00052777
pubchem_cid: 161237
smiles: [Br-].O=C(O)CCCC[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3
inchi:
InChI=1/C23H23O2P.BrH/c24-23(25)18-10-11-19-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22;/h1-9,12-17H,10-11,18-19H2;1H


name: N-Butyl-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanamide
cas: 178167-72-1
dtxsid: DTXSID60896547
formula: C13H10F17NO3
inchikey: YOWKRWQKPXEGCO-UHFFFAOYSA-N
norman_susdat_id: NS00111139
smiles: CCCCNC(=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
inchi:
InChI=1/C13H10F17NO3/c1-2-3-4-31-5(32)6(14,9(18,19)20)33-13(29,30)8(17,11(24,25)26)34-12(27,28)7(15,16)10(21,22)23/h2-4H2,1H3,(H,31,32)


name: N,N-Dibutyl-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanamide
cas: 178167-73-2
dtxsid: DTXSID80896544
formula: C17H18F17NO3
inchikey: HIKBKKZYHFXKJZ-UHFFFAOYSA-N
norman_susdat_id: NS00111831
smiles: CCCCN(CCCC)C(=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
inchi:
InChI=1/C17H18F17NO3/c1-3-5-7-35(8-6-4-2)9(36)10(18,13(22,23)24)37-17(33,34)12(21,15(28,29)30)38-16(31,32)11(19,20)14(25,26)27/h3-8H2,1-2H3


name: 2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]-N-phenylpropanamide
cas: 178167-74-3
dtxsid: DTXSID90896555
formula: C15H6F17NO3
inchikey: ZNSJFNNRKLUACB-UHFFFAOYSA-N
norman_susdat_id: NS00112185
smiles: FC(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(=O)Nc1ccccc1)C(F)(F)F
inchi:
InChI=1/C15H6F17NO3/c16-8(11(20,21)22,7(34)33-6-4-2-1-3-5-6)35-15(31,32)10(19,13(26,27)28)36-14(29,30)9(17,18)12(23,24)25/h1-5H,(H,33,34)


name: 2-sulphopalmitic acid
cas: 1782-10-1
formula: C16H32O5S
inchikey: CJAJEZSCULAKCB-UHFFFAOYSA-N
norman_susdat_id: NS00082843
smiles: CCCCCCCCCCCCCCC(C(=O)O)S(=O)(=O)O
inchi:
InChI=1/C16H32O5S/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)


name: Hardwickiic acid
cas: 1782-65-6
chemspiderid: 26503523
dtxsid: DTXSID90939052
formula: C20H28O3
inchikey: HHWOKJDCJVESIF-UHFFFAOYSA-N
norman_susdat_id: NS00067871
pubchem_cid: 6451316
inchi:
InChI=1S/C20H28O3/c1-14-7-10-20(3)16(18(21)22)5-4-6-17(20)19(14,2)11-8-15-9-12-23-13-15/h5,9,12-14,17H,4,6-8,10-11H2,1-3H3,(H,21,22)


name: XLR11 N-(4-hydroxypentyl) metabolite
cas: 1782099-36-8
chemspiderid: 29341425
formula: C21H28F1N1O2
inchikey: MDPXVRYUGDTVIS-UHFFFAOYSA-N
norman_susdat_id: NS00018368
pubchem_cid: 90464177
smiles: CC1(C(C1(C)C)C(=O)C2=CN(C3=CC=CC=C32)CCCC(CF)O)C
inchi:
InChI=1S/C21H28FNO2/c1-20(2)19(21(20,3)4)18(25)16-13-23(11-7-8-14(24)12-22)17-10-6-5-9-15(16)17/h5-6,9-10,13-14,19,24H,7-8,11-12H2,1-4H3


cas: 178233-67-5
dtxsid: DTXSID50882919
norman_susdat_id: NS00110656
name:
2-Propenoic acid, esters, C12-14-alkyl esters, polymers with Bu (1-oxo-2-propenyl)carbamate and δ-.omega.-perfluoro-C6-12-alkyl acrylate


name: (1-methylbutyl)triphenylphosphonium bromide
cas: 17827-53-1
dtxsid: DTXSID00939063
formula: C23H26P
inchikey: RLLNCDBVZIWVDD-UHFFFAOYSA-M
norman_susdat_id: NS00052171
pubchem_cid: 3014996
smiles: [Br-].C=1C=CC(=CC1)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)C(C)CCC
inchi:
InChI=1/C23H26P.BrH/c1-3-13-20(2)24(21-14-7-4-8-15-21,22-16-9-5-10-17-22)23-18-11-6-12-19-23;/h4-12,14-20H,3,13H2,1-2H3;1H/q+1;/p-1


name: Piboserod
cas: 178273-87-5
dtxsid: DTXSID60165129
formula: C22H31N3O2
inchikey: KVCSJPATKXABRQ-UHFFFAOYSA-N
norman_susdat_id: NS00068599
pubchem_cid: 177336
smiles: CCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
inchi:
InChI=1S/C22H31N3O2/c1-2-3-11-24-13-9-17(10-14-24)16-23-21(26)20-18-7-4-5-8-19(18)25-12-6-15-27-22(20)25/h4-5,7-8,17H,2-3,6,9-16H2,1H3,(H,23,26)


name: 8Z,11Z,14Z-Eicosatrienoic acid
cas: 1783-84-2
chebiid: CHEBI:53486
chemspiderid: 2904
formula: C20H34O2
inchikey: HOBAELRKJCKHQD-QNEBEIHSSA-N
norman_susdat_id: NS00014801
pubchem_cid: 5280581
smiles: CCCCCC=CCC=CCC=CCCCCCCC(=O)O
inchi:
InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-


name: 1,3-Phenylene bis(4-(1,1-dimethylethyl)benzoate)
cas: 17831-67-3
chemspiderid: 78772
dtxsid: DTXSID20170456
formula: C28H30O4
inchikey: AFAZGSWKIZVRSR-UHFFFAOYSA-N
norman_susdat_id: NS00025872
pubchem_cid: 87325
smiles: CC(C)(C)c1ccc(cc1)C(=O)Oc1cc(OC(=O)c2ccc(cc2)C(C)(C)C)ccc1
inchi:
InChI=1S/C28H30O4/c1-27(2,3)21-14-10-19(11-15-21)25(29)31-23-8-7-9-24(18-23)32-26(30)20-12-16-22(17-13-20)28(4,5)6/h7-18H,1-6H3


name: Triallyl trimesate
cas: 17832-16-5
chemspiderid: 78775
dtxsid: DTXSID3066267
formula: C18H18O6
inchikey: VOSUIKFOFHZNED-UHFFFAOYSA-N
norman_susdat_id: NS00025874
pubchem_cid: 87328
smiles: C=CCOC(=O)c1cc(cc(c1)C(=O)OCC=C)C(=O)OCC=C
inchi:
InChI=1S/C18H18O6/c1-4-7-22-16(19)13-10-14(17(20)23-8-5-2)12-15(11-13)18(21)24-9-6-3/h4-6,10-12H,1-3,7-9H2


name: 4-Methylumbelliferyl-α-D-glucopyranoside
cas: 17833-43-1
chemspiderid: 78777
formula: C16H18O8
inchikey: YUDPTGPSBJVHCN-JZYAIQKZSA-N
norman_susdat_id: NS00014745
pubchem_cid: NA
smiles: O=C/2Oc3cc(OC1OC(C(O)C(O)C1O)CO)ccc3C(=C2)C
inchi:
InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16+/m1/s1


name: Methyl N2-[(p-tolyl)sulphonyl]-L-argininate monohydrochloride
cas: 1784-03-8
dtxsid: DTXSID50939078
formula: C14H22N4O4S
inchikey: JIQFFACVQXXHMY-YDALLXLXSA-N
norman_susdat_id: NS00047104
pubchem_cid: 416661
smiles: Cl.O=C(OC)C(NS(=O)(=O)C1=CC=C(C=C1)C)CCCNC(=N)N
inchi:
InChI=1/C14H22N4O4S.ClH/c1-10-5-7-11(8-6-10)23(20,21)18-12(13(19)22-2)4-3-9-17-14(15)16;/h5-8,12,18H,3-4,9H2,1-2H3,(H4,15,16,17);1H


name: Methyl N2-benzoyl-L-argininate monohydrochloride
cas: 1784-04-9
dtxsid: DTXSID60883750
formula: C14H20N4O3
inchikey: MMZBVARFMVSTCT-MERQFXBCSA-N
norman_susdat_id: NS00047105
pubchem_cid: 14560765
smiles: Cl.O=C(OC)C(NC(=O)C=1C=CC=CC1)CCCNC(=N)N
inchi:
InChI=1/C14H20N4O3.ClH/c1-21-13(20)11(8-5-9-17-14(15)16)18-12(19)10-6-3-2-4-7-10;/h2-4,6-7,11H,5,8-9H2,1H3,(H,18,19)(H4,15,16,17);1H


name: 7-Chloro-5-cyclohexyl-1,3-dihydro-1-methyl-2H-1,4-benzodiazepin-2-one
cas: 1784-78-7
chemspiderid: 67092
dtxsid: DTXSID20170471
formula: C16H19Cl1N2O1
inchikey: WOWMEMNXULCAKT-UHFFFAOYSA-N
norman_susdat_id: NS00025876
pubchem_cid: 74511
smiles: CN1c2c(cc(Cl)cc2)C(=NCC1=O)C1CCCCC1
inchi:
InChI=1S/C16H19ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3


cas: 178452-66-9
chemspiderid: NA
formula: C60H77N27O14S4
inchikey: HJNRIUAWUKVWOI-QKERKZKXSA-O
norman_susdat_id: NS00001634
pubchem_cid: NA
name:
3-(2,4-bis(4-((5-(4,6-bis(2-aminopropylamino)-1,3,5-triazin-2-ylamino)-4-hydroxy-2,7-disulfonaphthalen-3-yl)azo)phenylamino)-1,3,5-triazin-6-ylamino)propyldiethylammonium

inchi:
InChI=1S/C60H77N27O14S4/c1-7-87(8-2)19-9-18-65-52-76-57(70-36-10-14-38(15-11-36)83-85-48-44(104(96,97)98)22-34-20-40(102(90,91)92)24-42(46(34)50(48)88)72-59-78-53(66-26-30(3)61)74-54(79-59)67-27-31(4)62)82-58(77-52)71-37-12-16-39(17-13-37)84-86-49-45(105(99,100)101)23-35-21-41(103(93,94)95)25-43(47(35)51(49)89)73-60-80-55(68-28-32(5)63)75-56(81-60)69-29-33(6)64/h10-17,20-25,30-33,88-89H,7-9,18-19,26-29,61-64H2,1-6H3,(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)(H3,65,70,71,76,77,82)(H3,66,67,72,74,78,79)(H3,68,69,73,75,80,81)/p+1/b85-83+,86-84+

smiles:
CC[NH+](CC)CCCNc1nc(Nc2ccc(cc2)N=Nc2c(O)c3c(Nc4nc(NCC(C)N)nc(NCC(C)N)n4)cc(cc3cc2S(O)(=O)=O)S(O)(=O)=O)nc(Nc2ccc(cc2)N=Nc2c(O)c3c(Nc4nc(NCC(C)N)nc(NCC(C)N)n4)cc(cc3cc2S(O)(=O)=O)S(O)(=O)=O)n1


name: 3-hydroxy-N-(4-methoxyphenyl)-4-[(4-methoxyphenyl)azo]naphthalene-2-carboxamide
cas: 17851-68-2
formula: C25H21N3O4
inchikey: OOMQDSVFACGNNL-UHFFFAOYSA-N
norman_susdat_id: NS00052184
pubchem_cid: 87334
smiles: O=C(NC1=CC=C(OC)C=C1)C2=CC=3C=CC=CC3C(N=NC4=CC=C(OC)C=C4)=C2O
inchi:
InChI=1/C25H21N3O4/c1-31-19-11-7-17(8-12-19)26-25(30)22-15-16-5-3-4-6-21(16)23(24(22)29)28-27-18-9-13-20(32-2)14-10-18/h3-15,29H,1-2H3,(H,26,30)


cas: 17852-69-6
formula: C24H26N2O5SSe
inchikey: TULGBBGFVMDUFF-UHFFFAOYSA-N
norman_susdat_id: NS00085525
smiles: [O-]S(=O)(=O)CCCN3c4cc(ccc4[Se]C3=Cc1ccc2cc(OC)ccc2[n+]1CC)OC
name:
1-ethyl-6-methoxy-2-[[5-methoxy-3-(3-sulphonatopropyl)-3H-benzoselenazol-2-ylidene]methyl]quinolinium

inchi:
InChI=1/C24H26N2O5SSe/c1-4-25-18(7-6-17-14-19(30-2)8-10-21(17)25)15-24-26(12-5-13-32(27,28)29)22-16-20(31-3)9-11-23(22)33-24/h6-11,14-16H,4-5,12-13H2,1-3H3


name: Barium 3-hydroxy-4-[(4-methyl-2-sulphonatophenyl)azo]-2-naphthoate
cas: 17852-98-1
formula: C18H14N2O6S.Ba
inchikey: GSEGKBMSKPDICA-UHFFFAOYSA-L
norman_susdat_id: NS00085526
smiles: [Ba+2].[O-]S(=O)(=O)c3cc(C)ccc3N=Nc1c2ccccc2cc(C([O-])=O)c1O
inchi:
InChI=1/C18H14N2O6S.Ba/c1-10-6-7-14(15(8-10)27(24,25)26)19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23;/h2-9,21H,1H3,(H,22,23)(H,24,25,26);/q;+2/p-2


name: C.I. Pigment Red 52, calcium salt (1:1)
cas: 17852-99-2
chemspiderid: 5020915
dtxsid: DTXSID2066270
formula: C18H13Cl1N2O6S1
inchikey: WGYYVXRIDZRFPW-UHFFFAOYSA-L
norman_susdat_id: NS00020160
pubchem_cid: NA
smiles: [Ca++].Cc1cc(N/N=C2/C(=O)C(=Cc3ccccc23)C(=O)[O-])c(cc1Cl)S(=O)(=O)[O-]
inchi:
InChI=1S/C18H13ClN2O6S/c1-9-6-14(15(8-13(9)19)28(25,26)27)20-21-16-11-5-3-2-4-10(11)7-12(17(16)22)18(23)24/h2-8,20H,1H3,(H,23,24)(H,25,26,27)/b21-16+


cas: 178535-22-3
chemspiderid: NA
dtxsid: DTXSID60882703
formula: C31H29F17N4O6S1
inchikey: SJENKDGKIYUBGZ-HDCDBCLTSA-N
norman_susdat_id: NS00011392
pubchem_cid: NA
name:
Sulfonamides, C4-8-alkane, perfluoro, N-ethyl-N-(hydroxyethyl)-, polymer with 1,1'-methylenebis[4-isocyanatobenzene] and polymethylenepolyphenylene isocyanate, 2-ethylhexyl esters, Me Et ketone oxime-blocked

inchi:
InChI=1S/C31H29F17N4O6S.C27H37N3O4/c1-4-17(3)51-58-23(54)50-21-12-8-19(9-13-21)16-18-6-10-20(11-7-18)49-22(53)57-15-14-52(5-2)59(55,56)31(47,48)29(42,43)27(38,39)25(34,35)24(32,33)26(36,37)28(40,41)30(44,45)46;1-5-8-9-21(7-3)19-33-26(31)28-24-14-10-22(11-15-24)18-23-12-16-25(17-13-23)29-27(32)34-30-20(4)6-2/h6-13H,4-5,14-16H2,1-3H3,(H,49,53)(H,50,54);10-17,21H,5-9,18-19H2,1-4H3,(H,28,31)(H,29,32)

smiles:
[H]c1cc(C([H])([H])c2ccc(N([H])C(=O)OCCN(CC)S(=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)cc2)ccc1N([H])C(=O)ON=C(C)CC.[H]N(C(=O)OCC([H])(CC)CCCC)c1ccc(Cc2ccc(N([H])C(=O)ON=C(C)CC)cc2)cc1


name: Mepixanox
cas: 17854-59-0
chebiid: CHEBI:135373
chemspiderid: 59116
dtxsid: DTXSID90170504
formula: C20H21N1O3
inchikey: PYSOHOOUXFWCFF-UHFFFAOYSA-N
norman_susdat_id: NS00025879
pubchem_cid: 65687
smiles: [Cl-].COc1c(CN2CCCCC2)c2c(cc1)c(=O)c1c(o2)cccc1.[H+]
inchi:
InChI=1S/C20H21NO3/c1-23-17-10-9-15-19(22)14-7-3-4-8-18(14)24-20(15)16(17)13-21-11-5-2-6-12-21/h3-4,7-10H,2,5-6,11-13H2,1H3


name: Prilocaine hydrochloride
cas: 1786-81-8
chebiid: CHEBI:32053
formula: C13H20N2O.ClH
inchikey: BJPJNTKRKALCPP-UHFFFAOYSA-N
norman_susdat_id: NS00082844
smiles: Cl.CCCNC(C)C(=O)Nc1ccccc1C
inchi:
InChI=1/C13H20N2O.ClH/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2;/h5-8,11,14H,4,9H2,1-3H3,(H,15,16);1H


name: (2-hydroxyethyl)ammonium dihydrogen citrate
cas: 17863-38-6
formula: C6H8O7.xC2H7NO
inchikey: WSAWCZQGMIRDJL-UHFFFAOYSA-L
norman_susdat_id: NS00085447
smiles: [NH3+]CCO.OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-]
inchi:
InChI=1/C6H8O7.C2H7NO/c7-3(8)1-6(13,5(11)12)2-4(9)10;3-1-2-4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);4H,1-3H2/p-2


cas: 178671-58-4
chemspiderid: 10684253
dtxsid: DTXSID70170522
formula: C69H48N4O8
inchikey: CVSXFBFIOUYODT-UHFFFAOYSA-N
norman_susdat_id: NS00003527
pubchem_cid: 16134382
name:
2-Propenoic acid, 2-cyano-3,3-diphenyl-2,2-bis(((2-cyano-1-oxo-3,3-diphenyl-2-propenyl)oxy)methyl)-1,3-propanediyl ester

inchi:
InChI=1S/C69H48N4O8/c70-41-57(61(49-25-9-1-10-26-49)50-27-11-2-12-28-50)65(74)78-45-69(46-79-66(75)58(42-71)62(51-29-13-3-14-30-51)52-31-15-4-16-32-52,47-80-67(76)59(43-72)63(53-33-17-5-18-34-53)54-35-19-6-20-36-54)48-81-68(77)60(44-73)64(55-37-21-7-22-38-55)56-39-23-8-24-40-56/h1-40H,45-48H2

smiles:
O=C(OCC(COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1)(COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1)C(C#N)=C(c1ccccc1)c1ccccc1


name: Acetic acid, 2-cyano-, 1,1'-[2,2-bis[[(cyanoacetyl)oxy]methyl]-1,3-propanediyl] ester
cas: 178671-69-7
chemspiderid: 5254134
formula: C17H16N4O8
inchikey: HTQAGAJZBGSZIY-UHFFFAOYSA-N
norman_susdat_id: NS00004223
pubchem_cid: 6850853
smiles: O=C(CC#N)OCC(COC(=O)CC#N)(COC(=O)CC#N)COC(=O)CC#N
inchi:
InChI=1S/C17H16N4O8/c18-5-1-13(22)26-9-17(10-27-14(23)2-6-19,11-28-15(24)3-7-20)12-29-16(25)4-8-21/h1-4,9-12H2


name: 9,10-Anthracenedione, 1-amino-4-hydroxy-2-(2-hydroxyethoxy)-
cas: 17869-07-7
chemspiderid: 78785
dtxsid: DTXSID7066271
formula: C16H13N1O5
inchikey: YNSMMVQJQULRFZ-UHFFFAOYSA-N
norman_susdat_id: NS00025885
pubchem_cid: 87341
smiles: Nc1c(OCCO)cc(O)c2c1C(=O)c1c(cccc1)C2=O
inchi:
InChI=1S/C16H13NO5/c17-14-11(22-6-5-18)7-10(19)12-13(14)16(21)9-4-2-1-3-8(9)15(12)20/h1-4,7,18-19H,5-6,17H2


name: 9,10-Anthracenedione, 1-amino-4-hydroxy-2-(2-methoxyethoxy)-
cas: 17869-10-2
chemspiderid: 78618
dtxsid: DTXSID2066272
formula: C17H15N1O5
inchikey: DVCMHLZPRDGHKK-UHFFFAOYSA-N
norman_susdat_id: NS00021044
pubchem_cid: 87342
smiles: COCCOc1c(N)c2c(c(O)c1)C(=O)c1c(cccc1)C2=O
inchi:
InChI=1S/C17H15NO5/c1-22-6-7-23-12-8-11(19)13-14(15(12)18)17(21)10-5-3-2-4-9(10)16(13)20/h2-5,8,19H,6-7,18H2,1H3


name: Sodium dinonyl phosphate
cas: 1787-34-4
chemspiderid: 2282579
dtxsid: DTXSID10170526
formula: C18H39O4P1
inchikey: KECOWKBVYCBTPB-UHFFFAOYSA-M
norman_susdat_id: NS00025889
pubchem_cid: 23671994
smiles: [Na+].CCCCCCCCCOP(=O)([O-])OCCCCCCCCC
inchi:
InChI=1S/C18H39O4P/c1-3-5-7-9-11-13-15-17-21-23(19,20)22-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3,(H,19,20)


name: C.I. Mordant Black 11, monosodium salt
cas: 1787-61-7
chemspiderid: 10483790
dtxsid: DTXSID4061969
formula: C20H13N3O7S1
inchikey: AMMWFYKTZVIRFN-UHFFFAOYSA-M
norman_susdat_id: NS00020274
pubchem_cid: NA
smiles: [Na+].Oc1c(N/N=C/2C(=O)C=C(c3c2ccc(c3)[N+](=O)[O-])S(=O)(=O)[O-])ccc2ccccc12
inchi:
InChI=1S/C20H13N3O7S/c24-17-10-18(31(28,29)30)15-9-12(23(26)27)6-7-14(15)19(17)22-21-16-8-5-11-3-1-2-4-13(11)20(16)25/h1-10,21,25H,(H,28,29,30)/b22-19-


name: Aflatoxin B2A
cas: 17878-54-5
chebiid: CHEBI:174455
chemspiderid: 94622
dtxsid: DTXSID30170543
formula: C17H14O7
inchikey: PFQSKXVNBUHPIW-AUWAXLAASA-N
norman_susdat_id: NS00025892
pubchem_cid: 104825
smiles: COc1c2c3c(C(=O)CC3)c(=O)oc2c2[C@@H]3C[C@H](O)O[C@@H]3Oc2c1
inchi:
InChI=1S/C17H14O7/c1-21-9-5-10-14(7-4-11(19)23-17(7)22-10)15-13(9)6-2-3-8(18)12(6)16(20)24-15/h5,7,11,17,19H,2-4H2,1H3/t7-,11+,17-/m0/s1


name: UC 781
cas: 178870-32-1
dtxsid: DTXSID10170581
formula: C17H18ClNO2S
inchikey: YZHIXLCGPOTQNB-UHFFFAOYSA-N
norman_susdat_id: NS00070165
pubchem_cid: 3000926
smiles: CC(C)=CCOc1cc(NC(=S)c2ccoc2C)ccc1Cl
inchi:
InChI=1S/C17H18ClNO2S/c1-11(2)6-8-21-16-10-13(4-5-15(16)18)19-17(22)14-7-9-20-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,22)


name: 7-chloro-5-cyclohexyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one
cas: 1789-33-9
dtxsid: DTXSID40939128
formula: C15H17ClN2O
inchikey: PSLXVIRZPPLZRY-UHFFFAOYSA-N
norman_susdat_id: NS00047128
pubchem_cid: 135760552
smiles: O=C1NC=2C=CC(Cl)=CC2C(=NC1)C3CCCCC3
inchi:
InChI=1/C15H17ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,18,19)


name: Prothioconazole
cas: 178928-70-6
chebiid: CHEBI:84008
chemspiderid: 4953623
dtxsid: DTXSID4034869
formula: C14H15Cl2N3O1S1
inchikey: MNHVNIJQQRJYDH-UHFFFAOYSA-N
norman_susdat_id: NS00002744
pubchem_cid: 6451142
smiles: OC(Cc1ccccc1Cl)(Cn1[nH]cnc1=S)C1(Cl)CC1
inchi:
InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21)


name: 8-Aminonaphthalene-1,3,5-trisulphonic acid
cas: 17894-99-4
chemspiderid: 78799
dtxsid: DTXSID20170618
formula: C10H9N1O9S3
inchikey: RQVVDWMOCSOAJS-UHFFFAOYSA-N
norman_susdat_id: NS00025895
pubchem_cid: 87355
smiles: Nc1ccc(c2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
inchi:
InChI=1S/C10H9NO9S3/c11-7-1-2-8(22(15,16)17)6-3-5(21(12,13)14)4-9(10(6)7)23(18,19)20/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)


name: Benzenesulfonic acid, 4-[(2,4-diamino-5-methylphenyl)azo]-
cas: 17895-40-8
chemspiderid: 74251
dtxsid: DTXSID2066278
formula: C13H14N4O3S1
inchikey: HKOIFYLIHVRRCI-UHFFFAOYSA-N
norman_susdat_id: NS00025896
pubchem_cid: 82277
smiles: Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)O)c(N)cc1N
inchi:
InChI=1S/C13H14N4O3S/c1-8-6-13(12(15)7-11(8)14)17-16-9-2-4-10(5-3-9)21(18,19)20/h2-7H,14-15H2,1H3,(H,18,19,20)/b17-16-


name: 4,4',4''-[(2,4-diaminobenzene-1,3,5-triyl)tris(azo)]tris(benzenesulphonic) acid
cas: 17895-45-3
formula: C24H20N8O9S3
inchikey: REBCXGWJUSDORQ-UHFFFAOYSA-N
norman_susdat_id: NS00051734
pubchem_cid: 87356
smiles: O=S(=O)(O)C1=CC=C(N=NC=2C=C(N=NC3=CC=C(C=C3)S(=O)(=O)O)C(N)=C(N=NC4=CC=C(C=C4)S(=O)(=O)O)C2N)C=C1
inchi:
InChI=1/C24H20N8O9S3/c25-22-20(30-27-14-1-7-17(8-2-14)42(33,34)35)13-21(31-28-15-3-9-18(10-4-15)43(36,37)38)23(26)24(22)32-29-16-5-11-19(12-6-16)44(39,40)41/h1-13H,25-26H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)


name: 1,1,1,2,2,3,3,4,4-Nonafluoro-6-iodohexadecane
cas: 1789721-11-4
dtxsid: DTXSID00895236
formula: C16H24F9I
inchikey: ZANMBCLWKBTGQM-UHFFFAOYSA-N
norman_susdat_id: NS00108953
smiles: CCCCCCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1/C16H24F9I/c1-2-3-4-5-6-7-8-9-10-12(26)11-13(17,18)14(19,20)15(21,22)16(23,24)25/h12H,2-11H2,1H3


name: Capravirine
cas: 178979-85-6
dtxsid: DTXSID30170689
formula: C20H20Cl2N4O2S
inchikey: YQXCVAGCMNFUMQ-UHFFFAOYSA-N
norman_susdat_id: NS00068309
pubchem_cid: 1783
smiles: CC(C)c1nc(COC(N)=O)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1
inchi:
InChI=1S/C20H20Cl2N4O2S/c1-12(2)18-19(29-16-8-14(21)7-15(22)9-16)26(10-13-3-5-24-6-4-13)17(25-18)11-28-20(23)27/h3-9,12H,10-11H2,1-2H3,(H2,23,27)


name: (1,1,3,3-tetramethyldisiloxane-1,3-diyl)dipropane-1,3-diyl diacrylate
cas: 17898-71-4
dtxsid: DTXSID20170698
formula: C16H30O5Si2
inchikey: AMZNFNXOVYDPBW-UHFFFAOYSA-N
norman_susdat_id: NS00052935
pubchem_cid: 87357
smiles: O=C(OCCC[Si](O[Si](C)(C)CCCOC(=O)C=C)(C)C)C=C
inchi:
InChI=1/C16H30O5Si2/c1-7-15(17)19-11-9-13-22(3,4)21-23(5,6)14-10-12-20-16(18)8-2/h7-8H,1-2,9-14H2,3-6H3


name: Dibutoxytitanium dichloride
cas: 1790-25-6
formula: C8H18Cl2O2Ti
inchikey: OVERSARYPZQARK-UHFFFAOYSA-L
norman_susdat_id: NS00082883
smiles: [Cl-].[Cl-].CCCCO[Ti]OCCCC.CCCCO[Ti]OCCCC
inchi:
InChI=1/4C4H9O.2ClH.2Ti/c4*1-2-3-4-5;;;;/h4*2-4H2,1H3;2*1H;;/q4*-1;;;2*+2/p-2/r2C8H18O2Ti.2ClH/c2*1-3-5-7-9-11-10-8-6-4-2;;/h2*3-8H2,1-2H3;2*1H/p-2


name: Sulfonamides, C4-8-alkane, perfluoro, N-[3-(dimethyloxidoamino)propyl], potassium salts
cas: 179005-06-2
chemspiderid: NA
dtxsid: DTXSID30881884
formula: C9H14F9N2O3S1
inchikey: VMBUDJJJCUKMMD-UHFFFAOYSA-N
norman_susdat_id: NS00002949
pubchem_cid: NA
smiles: C[N](C)(O)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C9H14F9N2O3S/c1-20(2,21)5-3-4-19-24(22,23)9(17,18)7(12,13)6(10,11)8(14,15)16/h19,21H,3-5H2,1-2H3


name: Antimony hydroxyacetate
cas: 17901-09-6
formula: C2H4O3.xSb
inchikey: CNVXRAURRQMFAR-UHFFFAOYSA-K
norman_susdat_id: NS00085033
smiles: [SbH3+3].OCC(=O)[O-].OCC(=O)[O-].OCC(=O)[O-]
inchi:
InChI=1/3C2H4O3.Sb.3H/c3*3-1-2(4)5;;;;/h3*3H,1H2,(H,4,5);;;;/q;;;+3;;;/p-3/r3C2H4O3.H3Sb/c3*3-1-2(4)5;/h3*3H,1H2,(H,4,5);1H3/q;;;+3/p-3


name: 6,6-bis(2-methoxyethoxy)oxiran-11-yl-2,5,10-trioxa-6-silaundecane
cas: 17907-81-2
dtxsid: DTXSID50939174
formula: C15H32O8Si
inchikey: CESKYMDZTHKIPO-UHFFFAOYSA-N
norman_susdat_id: NS00051736
pubchem_cid: 86635
smiles: O(C)CCO[Si](OCCOC)(OCCOC)CCCOCC1OC1
inchi:
InChI=1/C15H32O8Si/c1-16-6-9-21-24(22-10-7-17-2,23-11-8-18-3)12-4-5-19-13-15-14-20-15/h15H,4-14H2,1-3H3


name: 2,6,9,11-Dodecatetraenal, 2,6,10-trimethyl-, (2E,6E,9E)-
cas: 17909-77-2
chebiid: CHEBI:10332
chemspiderid: 4444866
dtxsid: DTXSID90884997
formula: C15H22O1
inchikey: PFSTYGCNVAVZBK-JQGMZEBDSA-N
norman_susdat_id: NS00013286
pubchem_cid: 5281534
smiles: CC(/CCC=C(/C)C=O)=CCC=C(/C)C=C
inchi:
InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,8-9,11-12H,1,6-7,10H2,2-4H3/b13-8+,14-9+,15-11+


name: Pyridalyl
cas: 179101-81-6
chebiid: CHEBI:38887
chemspiderid: 9663541
dtxsid: DTXSID8034875
formula: C18H14Cl4F3N1O3
inchikey: AEHJMNVBLRLZKK-UHFFFAOYSA-N
norman_susdat_id: NS00007630
pubchem_cid: 11488729
smiles: FC(F)(F)c1ccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nc1
inchi:
InChI=1S/C18H14Cl4F3NO3/c19-13-8-12(27-7-4-15(21)22)9-14(20)17(13)29-6-1-5-28-16-3-2-11(10-26-16)18(23,24)25/h2-4,8-10H,1,5-7H2


name: Myricitrin
cas: 17912-87-7
chebiid: CHEBI:70082
chemspiderid: 4444992
dtxsid: DTXSID40170771
formula: C21H20O12
inchikey: DCYOADKBABEMIQ-OWMUPTOHSA-N
norman_susdat_id: NS00021765
pubchem_cid: 5281673
smiles: C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
inchi:
InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1


cas: 1791-33-7
formula: C11H12N4O4
norman_susdat_id: NS00107965
name:
carbadox (INN); methyl 3-(quinoxalin-2-ylmethylene)carbazate 1,4-dioxide; 2-(methoxycarbonylhydrazonomethyl)quinoxaline 1,4-dioxide


name: 3ß-hydroxypregn-5-en-20-one oxime 3-acetate
cas: 17916-30-2
formula: C23H35NO3
inchikey: DGKAJFBWCOTIQA-RJJCNJEVSA-N
norman_susdat_id: NS00052960
pubchem_cid: 129882060
smiles: O=C(OC1CC2=CCC3C(CCC4(C)C(C(=NO)C)CCC34)C2(C)CC1)C
inchi:
InChI=1/C23H35NO3/c1-14(24-26)19-7-8-20-18-6-5-16-13-17(27-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,17-21,26H,6-13H2,1-4H3


name: Zearalenone
cas: 17924-92-4
chebiid: CHEBI:10106
chemspiderid: 20118120
dtxsid: DTXSID0021460
formula: C18H22O5
inchikey: MBMQEIFVQACCCH-QBODLPLBSA-N
norman_susdat_id: NS00005531
pubchem_cid: 5281576
smiles: C[C@H]1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1
inchi:
InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1


name: Triisopentyl citrate
cas: 1793-10-8
chemspiderid: 67107
dtxsid: DTXSID40170791
formula: C21H38O7
inchikey: ZGJMYWFCNCIEFN-UHFFFAOYSA-N
norman_susdat_id: NS00025902
pubchem_cid: 74526
smiles: CC(C)CCOC(=O)CC(O)(CC(=O)OCCC(C)C)C(=O)OCCC(C)C
inchi:
InChI=1S/C21H38O7/c1-15(2)7-10-26-18(22)13-21(25,20(24)28-12-9-17(5)6)14-19(23)27-11-8-16(3)4/h15-17,25H,7-14H2,1-6H3


cas: 1793072-86-2
dtxsid: DTXSID50882757
norman_susdat_id: NS00110641
name:
2-Propenoic acid, 2-methyl-, 2-hydroxyethyl ester, polymer with hexadecyl 2-propenoate, octadecyl 2-propenoate and 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methyl-2-propenoate


name: Bortezomib
cas: 179324-69-7
chebiid: CHEBI:52717
chemspiderid: 343402
dtxsid: DTXSID3040980
formula: C19H25B1N4O4
inchikey: GXJABQQUPOEUTA-RDJZCZTQSA-N
norman_susdat_id: NS00006197
pubchem_cid: 387447
smiles: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
inchi:
InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1


name: 6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine
cas: 179343-23-8
dtxsid: DTXSID60416143
formula: C13H9Br2N5
inchikey: HGIPWJYTPOHUGK-UHFFFAOYSA-N
norman_susdat_id: NS00071010
pubchem_cid: 5328120
smiles: Nc1ncc2cc(-c3c(Br)cccc3Br)c(N)nc2n1
inchi:
InChI=1S/C13H9Br2N5/c14-8-2-1-3-9(15)10(8)7-4-6-5-18-13(17)20-12(6)19-11(7)16/h1-5H,(H4,16,17,18,19,20)


name: Sumanirole
cas: 179386-43-7
dtxsid: DTXSID00870144
formula: C11H13N3O
inchikey: RKZSNTNMEFVBDT-MRVPVSSYSA-N
norman_susdat_id: NS00069668
pubchem_cid: 9818479
smiles: CN[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
inchi:
InChI=1S/C11H13N3O/c1-12-8-5-7-3-2-4-9-10(7)14(6-8)11(15)13-9/h2-4,8,12H,5-6H2,1H3,(H,13,15)/t8-/m1/s1


name: Dodecyl(2-ethoxy-2-oxoethyl)dimethylammonium bromide
cas: 1794-75-8
dtxsid: DTXSID90939214
formula: C18H38NO2
inchikey: WRIKFQHHOLTACB-UHFFFAOYSA-M
norman_susdat_id: NS00048506
pubchem_cid: 71516
smiles: [Br-].O=C(OCC)C[N+](C)(C)CCCCCCCCCCCC
inchi:
InChI=1/C18H38NO2.BrH/c1-5-7-8-9-10-11-12-13-14-15-16-19(3,4)17-18(20)21-6-2;/h5-17H2,1-4H3;1H/q+1;/p-1


name: 9,10,12,13-tetrabromooctadecanoic acid
cas: 1794-89-4
chebiid: CHEBI:165395
dtxsid: DTXSID50939215
formula: C18H32Br4O2
inchikey: HTORNZPNCYXGMR-UHFFFAOYSA-N
norman_susdat_id: NS00048507
pubchem_cid: 98942
smiles: O=C(O)CCCCCCCC(Br)C(Br)CC(Br)C(Br)CCCCC
inchi:
InChI=1/C18H32Br4O2/c1-2-3-7-10-14(19)16(21)13-17(22)15(20)11-8-5-4-6-9-12-18(23)24/h14-17H,2-13H2,1H3,(H,23,24)


name: (S)-2-[p-bromo-a-[2-(dimethylamino)ethyl]benzyl]pyridinium (Z)-maleate (1:1)
cas: 179-40-3
formula: C16H19BrN2.C4H4O4
inchikey: SRGKFVAASLQVBO-DASCVMRKSA-M
norman_susdat_id: NS00083354
smiles: CN(C)CC[C@@H](c1ccc(Br)cc1)c2cccc[nH+]2.[O-]C(=O)\C=C/C(=O)[O-]
inchi:
InChI=1/C16H19BrN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/p-1


name: CJ-013610
cas: 179420-17-8
chemspiderid: 7997694
formula: C22H23N3O2S1
inchikey: VPTONMHDLLMOOV-UHFFFAOYSA-N
norman_susdat_id: NS00015716
pubchem_cid: 9821945
smiles: CC1=NC=CN1C2=CC=C(C=C2)SC3=CC=CC(=C3)C4(CCOCC4)C(=O)N
inchi:
InChI=1S/C22H23N3O2S/c1-16-24-11-12-25(16)18-5-7-19(8-6-18)28-20-4-2-3-17(15-20)22(21(23)26)9-13-27-14-10-22/h2-8,11-12,15H,9-10,13-14H2,1H3,(H2,23,26)


name: Desacetoxymatricarin
cas: 17946-87-1
chebiid: CHEBI:4441
chemspiderid: 146691
dtxsid: DTXSID20170810
formula: C15H18O3
inchikey: BJPSSVHNEGMBDQ-NUZBWSBOSA-N
norman_susdat_id: NS00094647
pubchem_cid: 167683
smiles: C[C@H]1[C@@H]2CCC(C)=C3[C@@H]([C@H]2OC1=O)C(C)=CC3=O
inchi:
InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10-,13-,14-/m0/s1


name: CJ-013790
cas: 179465-71-5
chemspiderid: 29786986
dtxsid: DTXSID2047303
formula: C18H17F1N2O4
inchikey: CJFQUWMJNVTKDJ-DYVFJYSZSA-N
norman_susdat_id: NS00015631
pubchem_cid: 53316393
smiles: C1C(C=CC1OC2=CC=CC(=C2)OC3=CC=C(C=C3)F)N(C(=O)N)O
inchi:
InChI=1S/C18H17FN2O4/c19-12-4-7-14(8-5-12)24-15-2-1-3-16(11-15)25-17-9-6-13(10-17)21(23)18(20)22/h1-9,11,13,17,23H,10H2,(H2,20,22)/t13-,17+/m1/s1


name: 2-Naphthalenecarboxamide, 3-hydroxy-N-(4-methoxyphenyl)-4-(phenylazo)-
cas: 17947-32-9
dtxsid: DTXSID1066283
formula: C24H19N3O3
inchikey: QJRPFHLNEGGALO-UHFFFAOYSA-N
norman_susdat_id: NS00051753
pubchem_cid: 87368
smiles: O=C(NC1=CC=C(OC)C=C1)C2=CC=3C=CC=CC3C(N=NC=4C=CC=CC4)=C2O
inchi:
InChI=1/C24H19N3O3/c1-30-19-13-11-17(12-14-19)25-24(29)21-15-16-7-5-6-10-20(16)22(23(21)28)27-26-18-8-3-2-4-9-18/h2-15,28H,1H3,(H,25,29)


name: Prucalopride
cas: 179474-81-8
chebiid: CHEBI:135552
chemspiderid: 2314539
dtxsid: DTXSID5057670
formula: C18H26Cl1N3O3
inchikey: ZPMNHBXQOOVQJL-UHFFFAOYSA-N
norman_susdat_id: NS00040685
pubchem_cid: 3052762
smiles: COCCCN1CCC(CC1)NC(=O)c1cc(Cl)c(N)c2CCOc12
inchi:
InChI=1S/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23)


name: Tanomastat
cas: 179545-76-7
dtxsid: DTXSID60870145
formula: C23H19ClO3S
inchikey: JXAGDPXECXQWBC-LJQANCHMSA-N
norman_susdat_id: NS00068311
pubchem_cid: 6918336
smiles: O=C(C[C@H](CSc1ccccc1)C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1
inchi:
InChI=1S/C23H19ClO3S/c24-20-12-10-17(11-13-20)16-6-8-18(9-7-16)22(25)14-19(23(26)27)15-28-21-4-2-1-3-5-21/h1-13,19H,14-15H2,(H,26,27)/t19-/m1/s1


name: 7-Chloro-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine
cas: 179552-73-9
chemspiderid: 13819459
dtxsid: DTXSID70618752
formula: C14H7Cl2F1N4O2
inchikey: ALJPGKSDBZFNBR-UHFFFAOYSA-N
norman_susdat_id: NS00008907
pubchem_cid: 21847817
smiles: [O-][N+](=O)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1Cl
inchi:
InChI=1S/C14H7Cl2FN4O2/c15-9-3-7(1-2-11(9)17)20-14-8-4-13(21(22)23)10(16)5-12(8)18-6-19-14/h1-6H,(H,18,19,20)


cas: 17958-73-5
inchikey: HIMNALZNLAOESZ-UHFFFAOYSA-L
norman_susdat_id: NS00078200
name:
disodium 4,4'-bis[[4-anilino-6-[(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate

smiles:
[Na+].[Na+].OCCNc1nc(Nc2ccccc2)nc(Nc2ccc(C=Cc3ccc(Nc4nc(NCCO)nc(Nc5ccccc5)n4)cc3S([O-])(=O)=O)c(c2)S([O-])(=O)=O)n1


cas: 1796-92-5
dtxsid: DTXSID10889449
formula: C23H16Cl2O6
inchikey: JROAZQFKSSYEBL-UHFFFAOYSA-L
norman_susdat_id: NS00047178
pubchem_cid: 74533
smiles: [Na+].[Na+].O=C([O-])C1=CC(C=C(C1=O)C)=C(C=2C=C(C(=O)[O-])C(O)=C(C2)C)C=3C(Cl)=CC=CC3Cl
name:
Disodium 5-[(3-carboxylato-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)(2,6-dichlorophenyl)methyl]-3-methylsalicylate

inchi:
InChI=1/C23H16Cl2O6.2Na/c1-10-6-12(8-14(20(10)26)22(28)29)18(19-16(24)4-3-5-17(19)25)13-7-11(2)21(27)15(9-13)23(30)31;;/h3-9,26H,1-2H3,(H,28,29)(H,30,31);;/q;2*+1/p-2


name: 1-[(phosphonooxy)methyl]ethane-1,2-diyl distearate
cas: 17966-25-5
chebiid: CHEBI:176709
dtxsid: DTXSID50939250
formula: C39H77O8P
inchikey: YFWHNAWEOZTIPI-UHFFFAOYSA-N
norman_susdat_id: NS00051793
pubchem_cid: 86641
smiles: O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O)CCCCCCCCCCCCCCCCC
inchi:
InChI=1/C39H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H2,42,43,44)


name: Ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate
cas: 179688-26-7
chemspiderid: 9362045
dtxsid: DTXSID30458151
formula: C15H21N1O8
inchikey: VOHOFZNVWZWVMA-UHFFFAOYSA-N
norman_susdat_id: NS00001156
pubchem_cid: 11186961
smiles: CCOC(=O)c1cc(OCCOC)c(OCCOC)cc1[N+]([O-])=O
inchi:
InChI=1S/C15H21NO8/c1-4-22-15(17)11-9-13(23-7-5-20-2)14(24-8-6-21-3)10-12(11)16(18)19/h9-10H,4-8H2,1-3H3


name: Ethyl 2-amino-4,5-bis(2-methoxyethoxy)benzoate
cas: 179688-27-8
chemspiderid: 9522451
dtxsid: DTXSID20463153
formula: C15H23N1O6
inchikey: YZOWMIHUDJVXBH-UHFFFAOYSA-N
norman_susdat_id: NS00005826
pubchem_cid: 11347513
smiles: CCOC(=O)c1cc(OCCOC)c(OCCOC)cc1N
inchi:
InChI=1S/C15H23NO6/c1-4-20-15(17)11-9-13(21-7-5-18-2)14(10-12(11)16)22-8-6-19-3/h9-10H,4-8,16H2,1-3H3


name: Sodium 4-tetradecylbenzenesulphonate
cas: 1797-33-7
formula: C20H34O3S.Na
inchikey: GWCMKOHVMSHWKI-UHFFFAOYSA-M
norman_susdat_id: NS00082448
smiles: [Na+].CCCCCCCCCCCCCCc1ccc(cc1)S(=O)(=O)[O-]
inchi:
InChI=1/C20H34O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-17-20(18-16-19)24(21,22)23;/h15-18H,2-14H2,1H3,(H,21,22,23);/q;+1/p-1


name: 1,3-dichloro-1,1,3,3-tetraethyldistannoxane
cas: 17973-82-9
dtxsid: DTXSID60170854
formula: C8H20Cl2OSn2
inchikey: WQGIIPWHQUMECN-UHFFFAOYSA-L
norman_susdat_id: NS00051794
pubchem_cid: 16682840
smiles: Cl[Sn](O[Sn](Cl)(CC)CC)(CC)CC
inchi:
InChI=1/4C2H5.2ClH.O.2Sn/c4*1-2;;;;;/h4*1H2,2H3;2*1H;;;/q;;;;;;;2*+1/p-2/rC8H20Cl2OSn2/c1-5-12(9,6-2)11-13(10,7-3)8-4/h5-8H2,1-4H3


name: 3-methoxyestra-2,5(10)-dien-17-one
cas: 17976-32-8
dtxsid: DTXSID90939254
formula: C19H26O2
inchikey: NSUVCVKCWGOYPV-VXNCWWDNSA-N
norman_susdat_id: NS00052129
pubchem_cid: 22791425
smiles: O=C1CCC2C3CCC4=C(CC=C(OC)C4)C3CCC12C
inchi:
InChI=1/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/h4,15-17H,3,5-11H2,1-2H3


name: Cyclo-di-µ-oxo(µ-phthalato)trilead
cas: 17976-43-1
formula: C8H4O6Pb3
inchikey: NKQZGKXBBHMXPR-UHFFFAOYSA-L
norman_susdat_id: NS00085496
smiles: O=C1O[Pb]O[Pb]O[Pb]OC(=O)c2ccccc12
inchi:
InChI=1/C8H6O4.2O.3Pb/c9-7(10)5-3-1-2-4-6(5)8(11)12;;;;;/h1-4H,(H,9,10)(H,11,12);;;;;/q;;;+2;2*+3/p-2/rC8H4O6Pb3/c9-7-5-3-1-2-4-6(5)8(10)12-16-14-17-13-15-11-7/h1-4H/q+6


cas: 179765-14-1
dtxsid: DTXSID50882959
norman_susdat_id: NS00110660
name:
Copolymer of 1,1-difluoroethene, perfluoroethene, 1,1,2,2-tetrafluoro-3-iodopropoxyperfluoroethene and perfluoro(methoxyethene)


name: Dioctadecyl [R(R*,R*)]-tartrate
cas: 17977-66-1
dtxsid: DTXSID90939259
formula: C40H78O6
inchikey: RYGCHSSZXHQCEJ-UHFFFAOYSA-N
norman_susdat_id: NS00051795
pubchem_cid: 18000620
smiles: O=C(OCCCCCCCCCCCCCCCCCC)C(O)C(O)C(=O)OCCCCCCCCCCCCCCCCCC
inchi:
InChI=1/C40H78O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-45-39(43)37(41)38(42)40(44)46-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3


name: Erbium, tris(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedionato-βO3,βO5)-
cas: 17978-75-5
dtxsid: DTXSID00897295
formula: C30H30ErF21O6
inchikey: DVVPWGWHENFRIG-VNGPFPIXSA-K
norman_susdat_id: NS00109097
inchi:
InChI=1S/3C10H11F7O2.Er/c3*1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h3*4,18H,1-3H3;/q;;;+3/p-3/b3*5-4-;

smiles:
[Er+3].CC(C)(C)C([O-])=CC(=O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)C([O-])=CC(=O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)C([O-])=CC(=O)C(F)(F)C(F)(F)C(F)(F)F


name: Neodymium, tris(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedionato-βO3,βO5)-
cas: 17978-76-6
dtxsid: DTXSID60897296
formula: C30H30F21NdO6
inchikey: PRAVJRZZRROAHH-VNGPFPIXSA-K
norman_susdat_id: NS00111172
inchi:
InChI=1S/3C10H11F7O2.Nd/c3*1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h3*4,18H,1-3H3;/q;;;+3/p-3/b3*5-4-;

smiles:
[Nd+3].CC(C)(C)C([O-])=CC(=O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)C([O-])=CC(=O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)C([O-])=CC(=O)C(F)(F)C(F)(F)C(F)(F)F


name: Praseodymium, tris(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedionato-βO3,βO5)-
cas: 17978-77-7
dtxsid: DTXSID20897297
formula: C30H30F21O6Pr
inchikey: GZFHBLZCACQJBL-VNGPFPIXSA-K
norman_susdat_id: NS00109811
inchi:
InChI=1S/3C10H11F7O2.Pr/c3*1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h3*4,18H,1-3H3;/q;;;+3/p-3/b3*5-4-;

smiles:
[Pr+3].CC(C)(C)C([O-])=CC(=O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)C([O-])=CC(=O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)C([O-])=CC(=O)C(F)(F)C(F)(F)C(F)(F)F


name: 2,2,3,3,4,4,4-Heptafluoro-N-(4-methoxy-2-nitrophenyl)butanamide
cas: 1799-52-6
dtxsid: DTXSID40896242
formula: C11H7F7N2O4
inchikey: SHNODLVFILNWJR-UHFFFAOYSA-N
norman_susdat_id: NS00110433
smiles: COc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(c1)[N+]([O-])=O
inchi:
InChI=1S/C11H7F7N2O4/c1-24-5-2-3-6(7(4-5)20(22)23)19-8(21)9(12,13)10(14,15)11(16,17)18/h2-4H,1H3,(H,19,21)


name: 2-Propenoic acid, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl ester
cas: 1799-55-9
chemspiderid: NA
dtxsid: DTXSID50880172
formula: C12H7F15O2
inchikey: PKPKRTXQJZSNCQ-UHFFFAOYSA-N
norman_susdat_id: NS00018827
pubchem_cid: 13878524
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C
inchi:
InChI=1S/C12H7F15O2/c1-2-5(28)29-4-3-6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h2H,1,3-4H2


name: Tryprostatin B
cas: 179936-52-8
chebiid: CHEBI:72760
dtxsid: DTXSID40893998
formula: C21H25N3O2
inchikey: GLWYBXPXOSKQAW-OALUTQOASA-N
norman_susdat_id: NS00094956
pubchem_cid: 9863281
smiles: CC(=CCC1=C(C2=CC=CC=C2N1)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3)C
inchi:
InChI=1S/C21H25N3O2/c1-13(2)9-10-17-15(14-6-3-4-7-16(14)22-17)12-18-21(26)24-11-5-8-19(24)20(25)23-18/h3-4,6-7,9,18-19,22H,5,8,10-12H2,1-2H3,(H,23,25)/t18-,19-/m0/s1


name: 2,3,4,13-tetrahydro-1H-benz[g]indole[2,3-a]quinolizin-6-ium nitrate
cas: 17994-15-9
formula: C19H17N2
inchikey: LBDSOKSTUHJUPV-UHFFFAOYSA-O
norman_susdat_id: NS00052234
pubchem_cid: 165550
smiles: ON(O)O.C=1C=CC2=C(C1)NC3=C2C=C[N+]=4C=C5C(=CC34)CCCC5
inchi:
InChI=1/C19H16N2.H3NO3/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1;2-1(3)4/h3-4,7-12H,1-2,5-6H2;2-4H/p+1


name: Palmitic monoisopropanolamide, (R)-
cas: 179951-56-5
chebiid: CHEBI:156201
dtxsid: DTXSID30170886
formula: C19H39NO2
inchikey: VQNMGLLFMPXVFN-GOSISDBHSA-N
norman_susdat_id: NS00096593
smiles: CCCCCCCCCCCCCCCC(=O)NC[C@@H](C)O
inchi:
InChI=1S/C19H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(22)20-17-18(2)21/h18,21H,3-17H2,1-2H3,(H,20,22)/t18-/m1/s1


name: 3ß-(methoxymethoxy)androst-5-en-17-one
cas: 18000-76-5
dtxsid: DTXSID90939294
formula: C21H32O3
inchikey: JQWNLAOFJMUGBT-ZKHIMWLXSA-N
norman_susdat_id: NS00052236
pubchem_cid: 10830433
smiles: O=C1CCC2C3CC=C4CC(OCOC)CCC4(C)C3CCC12C
inchi:
InChI=1/C21H32O3/c1-20-10-8-15(24-13-23-3)12-14(20)4-5-16-17-6-7-19(22)21(17,2)11-9-18(16)20/h4,15-18H,5-13H2,1-3H3


name: Oleoyl-estrone
cas: 180003-17-2
dtxsid: DTXSID8041086
formula: C36H54O3
inchikey: IMIPDPVHGGHVNH-YWVHRCQQSA-N
norman_susdat_id: NS00071068
pubchem_cid: 6918373
smiles: CCCCCCCC/C=CCCCCCCCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
inchi:
InChI=1S/C36H54O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(38)39-29-20-22-30-28(27-29)19-21-32-31(30)25-26-36(2)33(32)23-24-34(36)37/h10-11,20,22,27,31-33H,3-9,12-19,21,23-26H2,1-2H3/b11-10-/t31-,32-,33+,36+/m1/s1


name: FUB-PB-22
cas: 1800098-36-5
chemspiderid: 29763736
formula: C25H17F1N2O2
inchikey: ROHVURVXAOMRJY-UHFFFAOYSA-N
norman_susdat_id: NS00017663
pubchem_cid: 91936864
smiles: C1=CC=C2C(=C1)C(=CN2CC3=CC=C(C=C3)F)C(=O)OC4=CC=CC5=C4N=CC=C5
inchi:
InChI=1S/C25H17FN2O2/c26-19-12-10-17(11-13-19)15-28-16-21(20-7-1-2-8-22(20)28)25(29)30-23-9-3-5-18-6-4-14-27-24(18)23/h1-14,16H,15H2


name: 5-Chloro NNEI
cas: 1800101-23-8
chemspiderid: 32055561
formula: C24H23Cl1N2O1
inchikey: SAZREAASVMJYTK-UHFFFAOYSA-N
norman_susdat_id: NS00017661
pubchem_cid: 125181395
smiles: O=C(C1=CN(CCCCCCl)C2=C1C=CC=C2)NC3=C(C=CC=C4)C4=CC=C3
inchi:
InChI=1S/C24H23ClN2O/c25-15-6-1-7-16-27-17-21(20-12-4-5-14-23(20)27)24(28)26-22-13-8-10-18-9-2-3-11-19(18)22/h2-5,8-14,17H,1,6-7,15-16H2,(H,26,28)


name: 5-Fluoro AB-PINACA
cas: 1800101-60-3
chemspiderid: 29763723
formula: C18H25F1N4O2
inchikey: WCBYXIBEPFZUBG-HNNXBMFYSA-N
norman_susdat_id: NS00017404
pubchem_cid: 91936927
smiles: CC(C)C(C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CCCCCF
inchi:
InChI=1S/C18H25FN4O2/c1-12(2)15(17(20)24)21-18(25)16-13-8-4-5-9-14(13)23(22-16)11-7-3-6-10-19/h4-5,8-9,12,15H,3,6-7,10-11H2,1-2H3,(H2,20,24)(H,21,25)/t15-/m0/s1


name: Minodronic acid
cas: 180064-38-4
dtxsid: DTXSID4048779
formula: C9H12N2O7P2
inchikey: VMMKGHQPQIEGSQ-UHFFFAOYSA-N
norman_susdat_id: NS00069233
pubchem_cid: 130956
smiles: O=P(O)(O)C(O)(Cc1cnc2ccccn12)P(=O)(O)O
inchi:
InChI=1S/C9H12N2O7P2/c12-9(19(13,14)15,20(16,17)18)5-7-6-10-8-3-1-2-4-11(7)8/h1-4,6,12H,5H2,(H2,13,14,15)(H2,16,17,18)


name: SB236057A
cas: 180083-49-2
chemspiderid: 4470914
formula: C33H34N4O3
inchikey: WXAKEEQOWUHGCI-UHFFFAOYSA-N
norman_susdat_id: NS00015636
pubchem_cid: 5311426
smiles: CCN1CCC2(CC1)COC3=CC4=C(C=C23)N(CC4)C(=O)C5=CC=C(C=C5)C6=C(C=C(C=C6)C7=NN=C(O7)C)C
inchi:
InChI=1S/C33H34N4O3/c1-4-36-15-12-33(13-16-36)20-39-30-18-25-11-14-37(29(25)19-28(30)33)32(38)24-7-5-23(6-8-24)27-10-9-26(17-21(27)2)31-35-34-22(3)40-31/h5-10,17-19H,4,11-16,20H2,1-3H3


name: Tributoxyoxovanadium
cas: 1801-76-9
formula: C12H27O4V
inchikey: VCEZGBKGUDOMPS-UHFFFAOYSA-N
norman_susdat_id: NS00083173
smiles: CCCCO[V](=O)(OCCCC)OCCCC
inchi:
InChI=1/3C4H9O.O.V/c3*1-2-3-4-5;;/h3*2-4H2,1H3;;/q3*-1;;+3/rC12H27O4V/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3


cas: 18013-23-5
chemspiderid: 78682
dtxsid: DTXSID40170918
formula: C29H25N3O7S2
inchikey: BUXGNIRDPOLYKO-UHFFFAOYSA-N
norman_susdat_id: NS00025924
pubchem_cid: 87400
smiles: CN(Cc1ccc(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(N)c(c2)S(=O)(=O)O)cc1)S(=O)(=O)c1ccc(C)cc1
name:
1-Amino-9,10-dihydro-4-((4-((methyl((4-methylphenyl)sulphonyl)amino)methyl)phenyl)amino)-9,10-dioxoanthracene-2-sulphonic acid

inchi:
InChI=1S/C29H25N3O7S2/c1-17-7-13-20(14-8-17)40(35,36)32(2)16-18-9-11-19(12-10-18)31-23-15-24(41(37,38)39)27(30)26-25(23)28(33)21-5-3-4-6-22(21)29(26)34/h3-15,31H,16,30H2,1-2H3,(H,37,38,39)


name: 5-Fluoro ABICA
cas: 1801338-26-0
chemspiderid: 30922443
dtxsid: DTXSID401016915
formula: C19H26F1N3O2
inchikey: GQYZBLMAONPUNX-KRWDZBQOSA-N
norman_susdat_id: NS00018436
pubchem_cid: 118796498
smiles: CC(C)C(C(=O)N)NC(=O)C1=CN(C2=CC=CC=C21)CCCCCF
inchi:
InChI=1S/C19H26FN3O2/c1-13(2)17(18(21)24)22-19(25)15-12-23(11-7-3-6-10-20)16-9-5-4-8-14(15)16/h4-5,8-9,12-13,17H,3,6-7,10-11H2,1-2H3,(H2,21,24)(H,22,25)/t17-/m0/s1


name: 1H-Thioxantheno[2,1,9-def]isoquinoline-1,3(2H)-dione, 5-methoxy-2-(3-methoxypropyl)-11-nitro-
cas: 18014-08-9
dtxsid: DTXSID5066295
formula: C23H19N2O6S
inchikey: YSDPVJADGZAOBX-UHFFFAOYSA-N
norman_susdat_id: NS00052237
pubchem_cid: 87402
smiles: O=C1C2=CC(OC)=C3SC=4C=CC=CC4C=5C3=C2C(=CC5[N+](=O)[O-])C(=O)N1CCCOC
inchi:
InChI=1/C23H18N2O6S/c1-30-9-5-8-24-22(26)13-10-15(25(28)29)19-12-6-3-4-7-17(12)32-21-16(31-2)11-14(23(24)27)18(13)20(19)21/h3-4,6-7,10-11H,5,8-9H2,1-2H3


