# cl_id

name: Oleic acid, compound with (Z)-2-(heptadec-8-enyl)-4,5-dihydro-1H-imidazole-1-ethanol (1:1)
cas: 52584-01-7
formula: C22H42N2O.C18H34O2
inchikey: WTAQLNDBXXAOPJ-QZOPMXJLSA-N
norman_susdat_id: NS00088978
smiles: CCCCCCCC\C=C/CCCCCCCC(=O)O.CCCCCCCC\C=C/CCCCCCCC1=NCCN1CCO
inchi:
InChI=1/C22H42N2O.C18H34O2/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;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10,25H,2-8,11-21H2,1H3;9-10H,2-8,11-17H2,1H3,(H,19,20)


name: 5-oxo-L-proline, compound with dodecyl 6-aminohexanoate (1:1)
cas: 52584-05-1
dtxsid: DTXSID20200560
formula: C18H37NO2
inchikey: QRXDCWZSODTMEF-HVDRVSQOSA-N
norman_susdat_id: NS00057655
pubchem_cid: 6452669
smiles: O=C(OCCCCCCCCCCCC)CCCCCN.O=C1NC(C(=O)O)CC1
inchi:
InChI=1/C18H37NO2.C5H7NO3/c1-2-3-4-5-6-7-8-9-10-14-17-21-18(20)15-12-11-13-16-19;7-4-2-1-3(6-4)5(8)9/h2-17,19H2,1H3;3H,1-2H2,(H,6,7)(H,8,9)


name: 5-ethyl-5,4'-tolylbarbituric acid
cas: 52584-39-1
dtxsid: DTXSID90967017
formula: C13H14N2O3
inchikey: ZYJDWGKPBQDCBX-UHFFFAOYSA-N
norman_susdat_id: NS00059101
pubchem_cid: 104245
smiles: O=C1NC(=O)C(C(=O)N1)(C2=CC=C(C=C2)C)CC
inchi:
InChI=1/C13H14N2O3/c1-3-13(9-6-4-8(2)5-7-9)10(16)14-12(18)15-11(13)17/h4-7H,3H2,1-2H3,(H2,14,15,16,17,18)


name: Sodium 4-{perfluoro[4-ethyl-3,4-dimethylhex-2-en-2-yl]oxy}benzene-1-sulfonate
cas: 52584-45-9
chemspiderid: NA
dtxsid: DTXSID1068770
formula: C16H5F19O4S1
inchikey: WOHXQLVTVQETQY-BQYQJAHWSA-N
norman_susdat_id: NS00011407
pubchem_cid: 3037221
inchi:
InChI=1S/C16H5F19O4S./c17-10(18,19)7(8(11(20,21)22)39-5-1-3-6(4-2-5)40(36,37)38)9(14(27,28)29,12(23,24)15(30,31)32)13(25,26)16(33,34)35;/h1-4H,(H,36,37,38);/q;+1/p-1/b8-7+;

smiles:
C1=C(OC(=C(/C(C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C=CC(=C1)[S]([O-])(=O)=O.[K+]


cas: 52584-47-1
dtxsid: DTXSID70886010
formula: C28H36Cl2N4O4S
inchikey: KLJZTSSCSBOTLK-UHFFFAOYSA-M
norman_susdat_id: NS00057656
pubchem_cid: 94553
smiles: [Na+].O=C1N(N=C(C)C1N=NC2=CC=C(C=C2)CCCCCCCCCCCC)C3=CC(Cl)=C(C=C3Cl)S(=O)(=O)[O-]
name:
Sodium 2,5-dichloro-4-[4-[(4-dodecylphenyl)azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonate

inchi:
InChI=1/C28H36Cl2N4O4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-21-14-16-22(17-15-21)31-32-27-20(2)33-34(28(27)35)25-18-24(30)26(19-23(25)29)39(36,37)38;/h14-19,27H,3-13H2,1-2H3,(H,36,37,38);/q;+1/p-1


name: Diginatin
cas: 52589-12-5
chebiid: CHEBI:27614
chemspiderid: 441855
formula: C41H64O15
inchikey: AASCKLXRKILUGL-KDVLELMDSA-N
norman_susdat_id: NS00093796
pubchem_cid: 390431
smiles:
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(C[C@@H]([C@@H]7C8=CC(=O)OC8)O)O)C)O)C)C)C)O)O


name: Tolpropamine hydrochloride
cas: 525-89-4
formula: C18H23N.ClH
inchikey: NKTYRULGQCXXSI-UHFFFAOYSA-N
norman_susdat_id: NS00083195
smiles: Cl.CN(C)CCC(c1ccccc1)c2ccc(C)cc2
inchi:
InChI=1/C18H23N.ClH/c1-15-9-11-17(12-10-15)18(13-14-19(2)3)16-7-5-4-6-8-16;/h4-12,18H,13-14H2,1-3H3;1H


name: 9,10-Anthracenedione, 2,2'-(1,3,4-oxadiazole-2,5-diyl)bis[1-amino-
cas: 52591-25-0
chemspiderid: 71143
dtxsid: DTXSID6068771
formula: C30H16N4O5
inchikey: HFLBGLHPZPFPAU-UHFFFAOYSA-N
norman_susdat_id: NS00032535
pubchem_cid: 104246
smiles: Nc1c(ccc2c1C(=O)c1c(cccc1)C2=O)c1nnc(o1)c1c(N)c2c(cc1)C(=O)c1c(cccc1)C2=O
inchi:
InChI=1S/C30H16N4O5/c31-23-19(11-9-17-21(23)27(37)15-7-3-1-5-13(15)25(17)35)29-33-34-30(39-29)20-12-10-18-22(24(20)32)28(38)16-8-4-2-6-14(16)26(18)36/h1-12H,31-32H2


name: 2,5-dimethoxy-4-morpholinobenzenediazonium tetrachlorozincate (2:1)
cas: 52593-56-3
formula: C12H16N3O3.1/2Cl4Zn
inchikey: JJWMNEYXBFVLAP-UHFFFAOYSA-J
norman_susdat_id: NS00089633
smiles: COc1cc(N2CCOCC2)c(OC)cc1[N+]#N.COc3cc(N4CCOCC4)c(OC)cc3[N+]#N.Cl[Zn-2](Cl)(Cl)Cl
inchi:
InChI=1/2C12H16N3O3.4ClH.Zn/c2*1-16-11-8-10(15-3-5-18-6-4-15)12(17-2)7-9(11)14-13;;;;;/h2*7-8H,3-6H2,1-2H3;4*1H;/q2*+1;;;;;+2/p-4/r2C12H16N3O3.Cl4Zn/c2*1-16-11-8-10(15-3-5-18-6-4-15)12(17-2)7-9(11)14-13;1-5(2,3)4/h2*7-8H,3-6H2,1-2H3;/q2*+1;-2


name: 2-(2-(2-(Dodecyloxy)ethoxy)ethoxy)ethyl dihydrogen phosphate
cas: 52598-24-0
chemspiderid: 94115
dtxsid: DTXSID30200571
formula: C18H39O7P1
inchikey: JQAGDVDTMKMJIR-UHFFFAOYSA-N
norman_susdat_id: NS00032537
pubchem_cid: 104250
smiles: CCCCCCCCCCCCOCCOCCOCCOP(=O)(O)O
inchi:
InChI=1S/C18H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-22-13-14-23-15-16-24-17-18-25-26(19,20)21/h2-18H2,1H3,(H2,19,20,21)


name: Sesamolin
cas: 526-07-8
chebiid: CHEBI:175751
dtxsid: DTXSID90878472
formula: C20H18O7
inchikey: ZZMNWJVJUKMZJY-AFHBHXEDSA-N
norman_susdat_id: NS00096654
smiles: C1[C@H]2[C@H](CO[C@@H]2OC3=CC4=C(C=C3)OCO4)[C@H](O1)C5=CC6=C(C=C5)OCO6
inchi:
InChI=1S/C20H18O7/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)27-12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1


name: Sulfaphenazole
cas: 526-08-9
chebiid: CHEBI:77780
chemspiderid: 5144
dtxsid: DTXSID2044131
formula: C15H14N4O2S1
inchikey: QWCJHSGMANYXCW-UHFFFAOYSA-N
norman_susdat_id: NS00006369
pubchem_cid: 5335
smiles: Nc1ccc(cc1)S(=O)(=O)Nc1ccnn1-c1ccccc1
inchi:
InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2


name: Xylometazoline
cas: 526-36-3
chebiid: CHEBI:10082
chemspiderid: NA
dtxsid: DTXSID8046957
formula: C16H24N2
inchikey: HUCJFAOMUPXHDK-UHFFFAOYSA-N
norman_susdat_id: NS00000479
pubchem_cid: 5709
smiles: CC1=CC(=CC(=C1CC2=NCCN2)C)C(C)(C)C
inchi:
InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)


cas: 52602-94-5
formula: C15H15N3O5S.ClH
inchikey: BWYCVCPPLDSRIO-XCBLFTOQSA-N
norman_susdat_id: NS00089197
smiles: Cl.CC1=C(N2[C@@H](SC1)[C@@H](N)C2=O)C(=O)OCc3ccc(cc3)[N+](=O)[O-]
name:
p-nitrobenzyl (6R-trans)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate monohydrochloride

inchi:
InChI=1/C15H15N3O5S.ClH/c1-8-7-24-14-11(16)13(19)17(14)12(8)15(20)23-6-9-2-4-10(5-3-9)18(21)22;/h2-5,11,14H,6-7,16H2,1H3;1H


name: Lead methacrylate
cas: 52609-46-8
formula: C4H6O2.xPb
inchikey: YBKWFQNMOCNHCJ-UHFFFAOYSA-N
norman_susdat_id: NS00089634
smiles: [Pb].CC(=C)C(O)=O
inchi:
InChI=1/C4H6O2.Pb.2H/c1-3(2)4(5)6;;;/h1H2,2H3,(H,5,6);;;/q;+4;;/rC4H6O2.H2Pb/c1-3(2)4(5)6;/h1H2,2H3,(H,5,6);1H2/q;+4


name: C.I. Disperse Orange 30
cas: 5261-31-4
chemspiderid: 71251
dtxsid: DTXSID4063745
formula: C19H17Cl2N5O4
inchikey: ROPYWXVRNREIQD-UHFFFAOYSA-N
norman_susdat_id: NS00019820
pubchem_cid: 78916
smiles: CC(=O)OCCN(CCC#N)c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-]
inchi:
InChI=1S/C19H17Cl2N5O4/c1-13(27)30-10-9-25(8-2-7-22)15-5-3-14(4-6-15)23-24-19-17(20)11-16(26(28)29)12-18(19)21/h3-6,11-12H,2,8-10H2,1H3/b24-23+


name: 2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]sulphonyl]ethyl hydrogen sulphate
cas: 52610-09-0
dtxsid: DTXSID00967043
formula: C11H10Cl2N4O6S2
inchikey: KARQWNJBJZMXNE-UHFFFAOYSA-N
norman_susdat_id: NS00058061
pubchem_cid: NA
smiles: O=S(=O)(O)OCCS(=O)(=O)C1=CC=C(C=C1)NC=2N=C(Cl)N=C(Cl)N2
inchi:
InChI=1/C11H10Cl2N4O6S2/c12-9-15-10(13)17-11(16-9)14-7-1-3-8(4-2-7)24(18,19)6-5-23-25(20,21)22/h1-4H,5-6H2,(H,20,21,22)(H,14,15,16,17)


name: N6-(1-Oxooctadecyl)-L-lysine
cas: 52616-32-7
chemspiderid: 94124
dtxsid: DTXSID90200597
formula: C24H48N2O3
inchikey: PQOQDGZTLPYXJD-QFIPXVFZSA-N
norman_susdat_id: NS00032542
pubchem_cid: 104260
smiles: CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)O
inchi:
InChI=1S/C24H48N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)26-21-18-17-19-22(25)24(28)29/h22H,2-21,25H2,1H3,(H,26,27)(H,28,29)/t22-/m0/s1


name: 9-fluoro-11ß,17,21-trihydroxy-16ß-methylpregna-1,4-diene-3,20-dione 21-pivalate
cas: 52619-02-0
formula: C27H37FO6
inchikey: XMQRFWOHEPJZPS-WDTKEXHNSA-N
norman_susdat_id: NS00057632
pubchem_cid: 104261
smiles: O=C1C=CC2(C(=C1)CCC3C4CC(C)C(O)(C(=O)COC(=O)C(C)(C)C)C4(C)CC(O)C32F)C
inchi:
InChI=1/C27H37FO6/c1-15-11-19-18-8-7-16-12-17(29)9-10-24(16,5)26(18,28)20(30)13-25(19,6)27(15,33)21(31)14-34-22(32)23(2,3)4/h9-10,12,15,18-20,30,33H,7-8,11,13-14H2,1-6H3


name: 9-chloro-11ß,17,21-trihydroxy-16ß-methylpregna-1,4-diene-3,20-dione 17-valerate
cas: 52619-18-8
dtxsid: DTXSID70967055
formula: C27H37ClO6
inchikey: CYBACPSHBXABHX-SUYDQAKGSA-N
norman_susdat_id: NS00057225
pubchem_cid: 104262
smiles: O=C1C=CC2(C(=C1)CCC3C4CC(C)C(OC(=O)CCCC)(C(=O)CO)C4(C)CC(O)C32Cl)C
inchi:
InChI=1/C27H37ClO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3


cas: 5262-09-9
dtxsid: DTXSID90967057
formula: C35H45N5O9S
inchikey: IIKFSOBAQUIBGK-LJWNLINESA-N
norman_susdat_id: NS00044818
pubchem_cid: 111053
smiles: O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)OC)CC=1C=CC=CC1)CC(=O)O)CCSC)CC2=CNC=3C=CC=CC32
name:
1-methyl N-[N-[N-[N-[(tert-butoxy)carbonyl]-L-tryptophyl]-L-methionyl]-L-a-aspartyl]-3-phenyl-L-alaninate

inchi:
InChI=1/C35H45N5O9S/c1-35(2,3)49-34(47)40-26(18-22-20-36-24-14-10-9-13-23(22)24)31(44)37-25(15-16-50-5)30(43)38-27(19-29(41)42)32(45)39-28(33(46)48-4)17-21-11-7-6-8-12-21/h6-14,20,25-28,36H,15-19H2,1-5H3,(H,37,44)(H,38,43)(H,39,45)(H,40,47)(H,41,42)


name: (2S-cis)-5-benzyl-3,6-dioxopiperazine-2-acetic acid
cas: 5262-10-2
dtxsid: DTXSID60200600
formula: C13H14N2O4
inchikey: VNHJXYUDIBQDDX-UWVGGRQHSA-N
norman_susdat_id: NS00044819
pubchem_cid: 111054
smiles: O=C(O)CC1NC(=O)C(NC1=O)CC=2C=CC=CC2
inchi:
InChI=1/C13H14N2O4/c16-11(17)7-10-13(19)14-9(12(18)15-10)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,14,19)(H,15,18)(H,16,17)


name: C.I. Disperse red 118
cas: 52623-75-3
chemspiderid: 21161919
formula: C16H15Br2Cl1N4O4
inchikey: NMNGPGUKCHNKOE-UHFFFAOYSA-N
norman_susdat_id: NS00021191
pubchem_cid: 6454204
smiles: OCCN(CCO)c1cc(Cl)c(cc1)N=Nc1c(Br)cc(cc1Br)[N+](=O)[O-]
inchi:
InChI=1S/C16H15Br2ClN4O4/c17-12-7-11(23(26)27)8-13(18)16(12)21-20-15-2-1-10(9-14(15)19)22(3-5-24)4-6-25/h1-2,7-9,24-25H,3-6H2/b21-20+


cas: 52624-57-4
dtxsid: DTXSID0049606
norman_susdat_id: NS00112863
name:
Oxirane, 2-methyl-, polymer with oxirane, ether with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol (3:1)


name: D-Glucitol, propoxylated
cas: 52625-13-5
chemspiderid: 149652
formula: C24H50O12
inchikey: OJZGCEDLMNSDNY-UHFFFAOYSA-N
norman_susdat_id: NS00004085
pubchem_cid: 171178
smiles: OCCCOCC(OCCCO)C(OCCCO)C(OCCCO)C(COCCCO)OCCCO
inchi:
InChI=1S/C24H50O12/c25-7-1-13-31-19-21(33-15-3-9-27)23(35-17-5-11-29)24(36-18-6-12-30)22(34-16-4-10-28)20-32-14-2-8-26/h21-30H,1-20H2


name: 10-Bromonaphth(2,3-c)acridine-5,8,14(13H)-trione
cas: 52636-59-6
chemspiderid: 94130
dtxsid: DTXSID50200614
formula: C21H10Br1N1O3
inchikey: PSDLWHWJRYDFNZ-UHFFFAOYSA-N
norman_susdat_id: NS00032543
pubchem_cid: 104267
smiles: Brc1cc2c([nH]c3c4C(=O)c5ccccc5C(=O)c4ccc3c2=O)cc1
inchi:
InChI=1S/C21H10BrNO3/c22-10-5-8-16-15(9-10)20(25)14-7-6-13-17(18(14)23-16)21(26)12-4-2-1-3-11(12)19(13)24/h1-9H,(H,23,25)


cas: 52636-61-0
chemspiderid: 94131
dtxsid: DTXSID1068776
formula: C26H22N4O8S2
inchikey: KGSAVDJVMKFBJP-UHFFFAOYSA-N
norman_susdat_id: NS00032544
pubchem_cid: 104268
smiles: Cc1ccc(cc1)S(=O)(=O)Oc1cc(C)c(cc1)N=Nc1ccc(Nc2c(cc(cc2)S(=O)(=O)O)[N+](=O)[O-])cc1
name:
Benzenesulfonic acid, 4-[[4-[[2-methyl-4-[[(4-methylphenyl)sulfonyl]oxy]phenyl]azo]phenyl]amino]-3-nitro-

inchi:
InChI=1S/C26H22N4O8S2/c1-17-3-10-22(11-4-17)40(36,37)38-21-9-13-24(18(2)15-21)29-28-20-7-5-19(6-8-20)27-25-14-12-23(39(33,34)35)16-26(25)30(31)32/h3-16,27H,1-2H3,(H,33,34,35)/b29-28-


name: Spiro[12H-benzo[a]xanthene-12,1'(3'H)-isobenzofuran]-3'-one, 9-(diethylamino)-
cas: 52636-82-5
chemspiderid: 104842
dtxsid: DTXSID10885365
formula: C28H23N1O3
inchikey: HMNGPLGXLQFPFN-UHFFFAOYSA-N
norman_susdat_id: NS00004866
pubchem_cid: 117321
smiles: CCN(CC)c1ccc2c(Oc3ccc4ccccc4c3C22OC(=O)c3ccccc23)c1
inchi:
InChI=1S/C28H23NO3/c1-3-29(4-2)19-14-15-23-25(17-19)31-24-16-13-18-9-5-6-10-20(18)26(24)28(23)22-12-8-7-11-21(22)27(30)32-28/h5-17H,3-4H2,1-2H3


name: 5-chloro-4-(cyclohexylmethylamino)-2-(trifluoromethyl)benzenediazonium tetrachlorozincate (2:1)
cas: 52638-78-5
formula: C14H16ClF3N3.1/2Cl4Zn
inchikey: LJCQOGFTMCSAOQ-UHFFFAOYSA-J
norman_susdat_id: NS00089431
inchi:
InChI=1/2C14H16ClF3N3.4ClH.Zn/c2*1-21(9-5-3-2-4-6-9)13-7-10(14(16,17)18)12(20-19)8-11(13)15;;;;;/h2*7-9H,2-6H2,1H3;4*1H;/q2*+1;;;;;+2/p-4/r2C14H16ClF3N3.Cl4Zn/c2*1-21(9-5-3-2-4-6-9)13-7-10(14(16,17)18)12(20-19)8-11(13)15;1-5(2,3)4/h2*7-9H,2-6H2,1H3;/q2*+1;-2

smiles:
CN(C1CCCCC1)c2cc(c(cc2Cl)[N+]#N)C(F)(F)F.CN(C3CCCCC3)c4cc(c(cc4Cl)[N+]#N)C(F)(F)F.Cl[Zn-2](Cl)(Cl)Cl


name: 3-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]-4-hydroxybenzenesulphonamide
cas: 5264-47-1
dtxsid: DTXSID20884142
formula: C16H15N5O4S
inchikey: NHWBSZWMFRVBEV-UHFFFAOYSA-N
norman_susdat_id: NS00045389
pubchem_cid: 106959
smiles: O=C1N(N=C(C)C1N=NC2=CC(=CC=C2O)S(=O)(=O)N)C=3C=CC=CC3
inchi:
InChI=1/C16H15N5O4S/c1-10-15(16(23)21(20-10)11-5-3-2-4-6-11)19-18-13-9-12(26(17,24)25)7-8-14(13)22/h2-9,15,22H,1H3,(H2,17,24,25)


name: 9,10-Anthracenedione, 1,4-diamino-2-(phenylsulfonyl)-
cas: 5264-55-1
chemspiderid: 71252
dtxsid: DTXSID4063747
formula: C20H14N2O4S1
inchikey: ZOYGTKBVXJRWLG-UHFFFAOYSA-N
norman_susdat_id: NS00032546
pubchem_cid: 78917
smiles: Nc1cc(c(N)c2c1C(=O)c1c(cccc1)C2=O)S(=O)(=O)c1ccccc1
inchi:
InChI=1S/C20H14N2O4S/c21-14-10-15(27(25,26)11-6-2-1-3-7-11)18(22)17-16(14)19(23)12-8-4-5-9-13(12)20(17)24/h1-10H,21-22H2


name: Permethrin
cas: 52645-53-1
chebiid: CHEBI:34911
chemspiderid: 36845
dtxsid: DTXSID8022292
formula: C21H20Cl2O3
inchikey: RLLPVAHGXHCWKJ-UHFFFAOYSA-N
norman_susdat_id: NS00000502
pubchem_cid: 40326
smiles: CC1(C)C(C=C(Cl)Cl)C1C(=O)OCC1=CC(OC2=CC=CC=C2)=CC=C1
eea_notation: CAS_52645-53-1
inchi:
InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3


name: Henicosapentaene
cas: 52655-31-9
formula: C21H34
inchikey: FPXCJLDGCPZYBW-UHFFFAOYSA-N
norman_susdat_id: NS00057624
pubchem_cid: 53436598
smiles: C=CC=CC=CC=CC=CCCCCCCCCCCC
inchi:
InChI=1/C21H34/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3,5,7,9,11,13,15,17,19H,1,4,6,8,10,12,14,16,18,20-21H2,2H3


name: Dimethyl 4-[(3-aminophenyl)hydroxymethyl]phthalate
cas: 52656-24-3
dtxsid: DTXSID60967084
formula: C17H17NO5
inchikey: UBZGJSFNOQCQJF-UHFFFAOYSA-N
norman_susdat_id: NS00058641
pubchem_cid: 103667
smiles: O=C(OC)C1=CC=C(C=C1C(=O)OC)C(O)C=2C=CC=C(N)C2
inchi:
InChI=1/C17H17NO5/c1-22-16(20)13-7-6-11(9-14(13)17(21)23-2)15(19)10-4-3-5-12(18)8-10/h3-9,15,19H,18H2,1-2H3


name: N-(tert-butoxycarbonyl)-L-leucine, compound with dicyclohexylamine (1:1)
cas: 52657-56-4
formula: C12H23N.C11H21NO4
inchikey: QDLJEGLFKNMTLN-WDBKTSHHSA-N
norman_susdat_id: NS00088970
smiles: CC(C)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;1-7(2)6-8(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: N,N-bis[2-(octylamino)ethyl]-glycine hydrochloride
cas: 52658-82-9
formula: C22H47N3O2.xClH
inchikey: UJGGQEYOOLJLOB-UHFFFAOYSA-N
norman_susdat_id: NS00088986
smiles: Cl.CCCCCCCCNCCN(CCNCCCCCCCC)CC(=O)O
inchi:
InChI=1/C22H47N3O2.ClH/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);1H


name: Aplysiatoxin
cas: 52659-57-1
chebiid: CHEBI:80716
dtxsid: DTXSID60880082
formula: C32H47BrO10
inchikey: RHJPBGWFGOAEID-FAXOFGCBSA-N
norman_susdat_id: NS00075604
inchi:
InChI=1/C32H47BrO10/c1-17(8-11-24(39-7)22-12-21(35)9-10-23(22)33)29-19(3)26-15-32(42-29)30(5,6)14-18(2)31(38,43-32)16-28(37)40-25(20(4)34)13-27(36)41-26/h9-10,12,17-20,24-26,29,34-35,38H,8,11,13-16H2,1-7H3/t17-,18+,19-,20+,24-,25+,26?,29+,31-,32-/s2

smiles:
[H][C@@]1(O[C@@]23CC(OC(=O)C[C@@]([H])(OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H](C)O)[C@@H]1C)[C@@H](C)CC[C@H](OC)C1=C(Br)C=CC(O)=C1


name: 3,9-bis(p-nonylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
cas: 52664-24-1
dtxsid: DTXSID50200639
formula: C35H54O6P2
inchikey: DTTQEPMYWLJIKN-UHFFFAOYSA-N
norman_susdat_id: NS00057625
pubchem_cid: 104277
smiles: O(C1=CC=C(C=C1)CCCCCCCCC)P2OCC3(CO2)COP(OC4=CC=C(C=C4)CCCCCCCCC)OC3
inchi:
InChI=1/C35H54O6P2/c1-3-5-7-9-11-13-15-17-31-19-23-33(24-20-31)40-42-36-27-35(28-37-42)29-38-43(39-30-35)41-34-25-21-32(22-26-34)18-16-14-12-10-8-6-4-2/h19-26H,3-18,27-30H2,1-2H3


name: O,O,O-Tris(4-aminophenyl) phosphorothioate
cas: 52664-35-4
chemspiderid: 94141
dtxsid: DTXSID70967095
formula: C18H18N3O3P1S1
inchikey: MBUAAMOJATXYKR-UHFFFAOYSA-N
norman_susdat_id: NS00004652
pubchem_cid: 104278
smiles: Nc1ccc(OP(=S)(Oc2ccc(N)cc2)Oc2ccc(N)cc2)cc1
inchi:
InChI=1S/C18H18N3O3PS/c19-13-1-7-16(8-2-13)22-25(26,23-17-9-3-14(20)4-10-17)24-18-11-5-15(21)6-12-18/h1-12H,19-21H2


name: Calcium ionophore
cas: 52665-69-7
chebiid: CHEBI:107643
chemspiderid: 10131749
dtxsid: DTXSID1040405
formula: C29H37N3O6
inchikey: HIYAVKIYRIFSCZ-CYEMHPAKSA-N
norman_susdat_id: NS00011828
pubchem_cid: 11957499
inchi:
InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16-,17-,18-,22-,27+,29+/m1/s1

smiles:
C[C@@H]1CC[C@]2([C@@H](C[C@H]([C@H](O2)[C@H](C)C(=O)c3ccc[nH]3)C)C)O[C@@H]1Cc4nc5c(o4)ccc(c5C(=O)O)NC


name: Tris[µ-[methanedisulphonato(2-)]]dialuminium
cas: 52667-15-9
formula: C3H6Al2O18S6
inchikey: NMTQHSJCFMAVNA-UHFFFAOYSA-H
norman_susdat_id: NS00088971
smiles: O=S1(=O)CS(=O)(=O)O[Al]2OS(=O)(=O)CS(=O)(=O)O[Al](OS(=O)(=O)CS(=O)(=O)O2)O1
inchi:
InChI=1/3CH4O6S2.2Al/c3*2-8(3,4)1-9(5,6)7;;/h3*1H2,(H,2,3,4)(H,5,6,7);;/q;;;2*+3/p-6/rC3H6Al2O18S6/c6-24(7)1-25(8,9)19-5-21-27(12,13)2-26(10,11)20-4(18-24)22-28(14,15)3-29(16,17)23-5/h1-3H2


name: 1,4,7,10-tetra-p-tosyl-1,4,7,10-tetraazacyclododecane
cas: 52667-88-6
chemspiderid: 2081231
dtxsid: DTXSID70384364
formula: C36H44N4O8S4
inchikey: SKTWVKMQYXXWNY-UHFFFAOYSA-N
norman_susdat_id: NS00001711
pubchem_cid: 2802555
inchi:
InChI=1S/C36H44N4O8S4/c1-29-5-13-33(14-6-29)49(41,42)37-21-23-38(50(43,44)34-15-7-30(2)8-16-34)25-27-40(52(47,48)36-19-11-32(4)12-20-36)28-26-39(24-22-37)51(45,46)35-17-9-31(3)10-18-35/h5-20H,21-28H2,1-4H3

smiles:
Cc1ccc(cc1)S(=O)(=O)N1CCN(CCN(CCN(CC1)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1


name: 9-fluoro-11ß,17,21-trihydroxy-16ß-methylpregna-1,4-diene-3,20-dione 21-(3,3-dimethylbutyrate)
cas: 52668-06-1
formula: C28H39FO6
inchikey: PQVDYPCHUGFHAR-XYWKZLDCSA-N
norman_susdat_id: NS00088762
inchi:
InChI=1/C28H39FO6/c1-16-11-20-19-8-7-17-12-18(30)9-10-25(17,5)27(19,29)21(31)13-26(20,6)28(16,34)22(32)15-35-23(33)14-24(2,3)4/h9-10,12,16,19-21,31,34H,7-8,11,13-15H2,1-6H3

smiles:
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)CC(C)(C)C


name: 2-chloro-4-(butylthio)-5-methoxybenzenediazonium tetrachlorozincate (2:1)
cas: 52669-69-9
dtxsid: DTXSID50967098
formula: C11H14ClN2OS
inchikey: WEKVMGKGAFMAFG-UHFFFAOYSA-J
norman_susdat_id: NS00057250
pubchem_cid: 6452692
smiles: N#[N+]C=1C=C(OC)C(SCCCC)=CC1Cl.N#[N+]C=1C=C(OC)C(SCCCC)=CC1Cl.Cl[Zn-2](Cl)(Cl)Cl
inchi:
InChI=1/2C11H14ClN2OS.4ClH.Zn/c2*1-3-4-5-16-11-6-8(12)9(14-13)7-10(11)15-2;;;;;/h2*6-7H,3-5H2,1-2H3;4*1H;/q2*+1;;;;;+2/p-4/r2C11H14ClN2OS.Cl4Zn/c2*1-3-4-5-16-11-6-8(12)9(14-13)7-10(11)15-2;1-5(2,3)4/h2*6-7H,3-5H2,1-2H3;/q2*+1;-2


name: 3,8-diamino-5-methyl-6-phenylphenanthridinium chloride
cas: 52671-18-8
formula: C20H18N3.Cl
inchikey: GKEJLMIOYHVQIT-UHFFFAOYSA-N
norman_susdat_id: NS00088770
smiles: [Cl-].C[n+]1c(c2ccccc2)c3cc(N)ccc3c4ccc(N)cc14
inchi:
InChI=1/C20H17N3.ClH/c1-23-19-12-15(22)8-10-17(19)16-9-7-14(21)11-18(16)20(23)13-5-3-2-4-6-13;/h2-12,22H,21H2,1H3;1H


cas: 52671-36-0
formula: C26H38O12Sn
inchikey: ACKAZRMDLVXHDX-GLPMUSQESA-K
norman_susdat_id: NS00057251
pubchem_cid: 53428599
smiles: O=C(OCC)C=CC(=O)O[Sn](OC(=O)C=CC(=O)OCC)(OC(=O)C=CC(=O)OCC)CCCCCCCC
name:
Ethyl (Z,Z,Z)-9-[(4-ethoxy-1,4-dioxobut-2-enyl)oxy]-9-octyl-4,7,11-trioxo-3,8,10-trioxa-9-stannatetradeca-5,12-dien-14-oate

inchi:
InChI=1/C8H17.3C6H8O4.Sn/c1-3-5-7-8-6-4-2;3*1-2-10-6(9)4-3-5(7)8;/h1,3-8H2,2H3;3*3-4H,2H2,1H3,(H,7,8);/q;;;;+3/p-3/rC26H38O12Sn/c1-5-9-10-11-12-13-20-39(36-24(30)17-14-21(27)33-6-2,37-25(31)18-15-22(28)34-7-3)38-26(32)19-16-23(29)35-8-4/h14-19H,5-13,20H2,1-4H3


name: 9,10-Anthracenedione, 2,2'-[1,4-phenylenebis(1,3,4-oxadiazole-5,2-diyl)]bis[1-amino-
cas: 52671-38-2
chemspiderid: 93431
dtxsid: DTXSID0068781
formula: C38H20N6O6
inchikey: KURKYSBFMTWTAP-UHFFFAOYSA-N
norman_susdat_id: NS00032551
pubchem_cid: 104283
smiles: Nc1c(ccc2c1C(=O)c1c(cccc1)C2=O)c1nnc(o1)c1ccc(cc1)c1nnc(o1)c1c(N)c2c(cc1)C(=O)c1c(cccc1)C2=O
inchi:
InChI=1S/C38H20N6O6/c39-29-25(15-13-23-27(29)33(47)21-7-3-1-5-19(21)31(23)45)37-43-41-35(49-37)17-9-11-18(12-10-17)36-42-44-38(50-36)26-16-14-24-28(30(26)40)34(48)22-8-4-2-6-20(22)32(24)46/h1-16H,39-40H2


name: 1,3-Dioxo-1H,3H-naphtho[1,8-cd]pyran-6,7-dicarboxylic acid
cas: 52671-72-4
chemspiderid: 116871
dtxsid: DTXSID20276326
formula: C14H6O7
inchikey: YQXRNSHBINARCY-UHFFFAOYSA-N
norman_susdat_id: NS00001202
pubchem_cid: 132336
smiles: OC(=O)c1ccc2C(=O)OC(=O)c3ccc(C(O)=O)c1c23
inchi:
InChI=1S/C14H6O7/c15-11(16)5-1-3-7-10-8(14(20)21-13(7)19)4-2-6(9(5)10)12(17)18/h1-4H,(H,15,16)(H,17,18)


name: Dihydrogen hexachloroplatinate, compound with 1,1,3,3-tetramethyl-1,3-divinyldisiloxane
cas: 52672-74-9
formula: C8H18OSi2.xCl6Pt.xH
inchikey: INSXLHQKELOYQM-UHFFFAOYSA-H
norman_susdat_id: NS00088972
smiles: C[Si](C)(O[Si](C)(C)C=C)C=C.Cl[Pt-2](Cl)(Cl)(Cl)(Cl)Cl
inchi:
InChI=1/C8H18OSi2.6ClH.Pt/c1-7-10(3,4)9-11(5,6)8-2;;;;;;;/h7-8H,1-2H2,3-6H3;6*1H;/q;;;;;;;+4/p-6/rC8H18OSi2.Cl6Pt/c1-7-10(3,4)9-11(5,6)8-2;1-7(2,3,4,5)6/h7-8H,1-2H2,3-6H3;/q;-2


name: 1-amino-4-[(4-methylphenyl)amino]-2-(phenylsulphonyl)anthraquinone
cas: 5268-51-9
dtxsid: DTXSID10200650
formula: C27H20N2O4S
inchikey: HGEORFVMRAZOSF-UHFFFAOYSA-N
norman_susdat_id: NS00044854
pubchem_cid: 78922
smiles: O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)C=4C=CC=CC4)NC5=CC=C(C=C5)C
inchi:
InChI=1/C27H20N2O4S/c1-16-11-13-17(14-12-16)29-21-15-22(34(32,33)18-7-3-2-4-8-18)25(28)24-23(21)26(30)19-9-5-6-10-20(19)27(24)31/h2-15,29H,28H2,1H3


cas: 52683-87-1
formula: C26H21BrN4O9S3
inchikey: HHHVICDYYBLIAG-UHFFFAOYSA-N
norman_susdat_id: NS00057293
pubchem_cid: 160089
name:
6-amino-5-[[4-[(2-bromo-1-oxoallyl)amino]-2-[(4-methyl-3-sulphophenyl)sulphonyl]phenyl]azo]naphthalene-2-sulphonic acid

inchi:
InChI=1/C26H21BrN4O9S3/c1-14-3-6-18(13-23(14)43(38,39)40)41(33,34)24-12-17(29-26(32)15(2)27)5-10-22(24)30-31-25-20-8-7-19(42(35,36)37)11-16(20)4-9-21(25)28/h3-13H,2,28H2,1H3,(H,29,32)(H,35,36,37)(H,38,39,40)

smiles:
O=C(NC1=CC=C(N=NC2=C(N)C=CC3=CC(=CC=C32)S(=O)(=O)O)C(=C1)S(=O)(=O)C4=CC=C(C(=C4)S(=O)(=O)O)C)C(Br)=C


cas: 52685-95-7
formula: C24H26N2O6S2Se2
inchi: -
inchikey: KRRAXFDCPBHIDG-UHFFFAOYSA-N
norman_susdat_id: NS00089455
smiles: [H+].[O-]S(=O)(=O)CCC[n+]3c4ccccc4[se]c3C=C(C)C=C2[Se]c1ccccc1N2CCCS([O-])(=O)=O
name:
Hydrogen 2-[2-methyl-3-[3-(3-sulphonatopropyl)-3H-benzoselenazol-2-ylidene]prop-1-enyl]-3-(3-sulphonatopropyl)benzoselenazolium


cas: 52686-09-6
dtxsid: DTXSID90886012
formula: C22H23N2O2S2
inchikey: HQUBHKNBGQLDPD-UHFFFAOYSA-M
norman_susdat_id: NS00057678
pubchem_cid: NA
smiles: [Br-].OCCN1C(SC=2C=CC=CC21)=CC(=CC=3SC=4C=CC=CC4[N+]3CCO)C
name:
3-(2-hydroxyethyl)-2-[3-[3-(2-hydroxyethyl)-3H-benzothiazol-2-ylidene]-2-methylprop-1-enyl]benzothiazolium bromide

inchi:
InChI=1/C22H23N2O2S2.BrH/c1-16(14-21-23(10-12-25)17-6-2-4-8-19(17)27-21)15-22-24(11-13-26)18-7-3-5-9-20(18)28-22;/h2-9,14-15,25-26H,10-13H2,1H3;1H/q+1;/p-1


name: AC1MIHGB
cas: 52694-55-0
chemspiderid: NA
dtxsid: DTXSID70388822
formula: C24H32N2
inchikey: IGBRRSIHEGCUEN-XMMPIXPASA-N
norman_susdat_id: NS00017625
pubchem_cid: 3044497
smiles: C1CCC(CC1)N2CCN(CC2)C(CC3=CC=CC=C3)C4=CC=CC=C4
inchi:
InChI=1S/C24H32N2/c1-4-10-21(11-5-1)20-24(22-12-6-2-7-13-22)26-18-16-25(17-19-26)23-14-8-3-9-15-23/h1-2,4-7,10-13,23-24H,3,8-9,14-20H2/t24-/m1/s1


name: Benzenesulfonic acid, 3-[[4-[(2-ethoxy-5-methylphenyl)azo]-1-naphthalenyl]azo]-
cas: 52695-54-2
chemspiderid: 94146
dtxsid: DTXSID0068783
formula: C25H22N4O4S1
inchikey: FYUIEFVEQGWFII-UHFFFAOYSA-N
norman_susdat_id: NS00032555
pubchem_cid: 104286
smiles: CCOc1c(cc(C)cc1)N=Nc1c2ccccc2c(cc1)N=Nc1cc(ccc1)S(=O)(=O)O
inchi:
InChI=1S/C25H22N4O4S/c1-3-33-25-14-11-17(2)15-24(25)29-28-23-13-12-22(20-9-4-5-10-21(20)23)27-26-18-7-6-8-19(16-18)34(30,31)32/h4-16H,3H2,1-2H3,(H,30,31,32)/b27-26+,29-28-


name: Acetamide, N-[2-[(2-bromo-4,6-dinitrophenyl)azo]-5-(diethylamino)phenyl]-
cas: 52697-38-8
chemspiderid: 94147
dtxsid: DTXSID5068784
formula: C18H19Br1N6O5
inchikey: WFFKSTRPZWRBEW-UHFFFAOYSA-N
norman_susdat_id: NS00019998
pubchem_cid: 104287
smiles: CCN(CC)c1cc(NC(=O)C)c(cc1)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-]
inchi:
InChI=1S/C18H19BrN6O5/c1-4-23(5-2)12-6-7-15(16(9-12)20-11(3)26)21-22-18-14(19)8-13(24(27)28)10-17(18)25(29)30/h6-10H,4-5H2,1-3H3,(H,20,26)/b22-21+


name: 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline, disulpho derivative, disodium salt
cas: 52698-84-7
formula: C26H20N2O6S2.2Na
inchikey: ASXWKADSLUNHDT-UHFFFAOYSA-L
norman_susdat_id: NS00088793
smiles: Cc1cc(c2ccccc2S(=O)(=O)O[Na])c3ccc4cc(c(C)nc4c3n1)c5cccc(c5)S(=O)(=O)O[Na]
inchi:
InChI=1/C26H20N2O6S2.2Na/c1-15-12-23(20-8-3-4-9-24(20)36(32,33)34)21-11-10-18-14-22(16(2)28-25(18)26(21)27-15)17-6-5-7-19(13-17)35(29,30)31;;/h3-14H,1-2H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/rC26H18N2Na2O6S2/c1-15-12-23(20-8-3-4-9-24(20)38(33,34)36-30)21-11-10-18-14-22(16(2)28-25(18)26(21)27-15)17-6-5-7-19(13-17)37(31,32)35-29/h3-14H,1-2H3


name: Copper di-D-gluconate
cas: 527-09-3
chebiid: CHEBI:31431
formula: C12H22CuO14
inchi: InChI=1/2C6H12O7.Cu/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2
inchikey: OCUCCJIRFHNWBP-IYEMJOQQSA-L
norman_susdat_id: NS00079813
smiles:
[Cu+2].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]


name: Erythromycin B
cas: 527-75-3
chebiid: CHEBI:28196
chemspiderid: 16736538
formula: C37H67N1O12
inchikey: IDRYSCOQVVUBIJ-PPGFLMPOSA-N
norman_susdat_id: NS00011669
pubchem_cid: 9918244
inchi:
InChI=1S/C37H67NO12/c1-14-26-20(4)29(40)21(5)28(39)18(2)16-36(9,44)33(50-35-30(41)25(38(11)12)15-19(3)46-35)22(6)31(23(7)34(43)48-26)49-27-17-37(10,45-13)32(42)24(8)47-27/h18-27,29-33,35,40-42,44H,14-17H2,1-13H3/t18-,19-,20+,21+,22+,23-,24+,25+,26-,27+,29+,30-,31+,32+,33-,35+,36-,37-/m1/s1

smiles:
CC[C@@H]1[C@@H]([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)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)C


name: 2-(4-Chloro-3-sulphamoylbenzoyl)benzoic acid
cas: 5270-74-6
chemspiderid: 71258
dtxsid: DTXSID00200669
formula: C14H10Cl1N1O5S1
inchikey: UKRADWWBRBBJLZ-UHFFFAOYSA-N
norman_susdat_id: NS00032556
pubchem_cid: 78924
smiles: NS(=O)(=O)c1c(Cl)ccc(c1)C(=O)c1c(cccc1)C(=O)O
inchi:
InChI=1S/C14H10ClNO5S/c15-11-6-5-8(7-12(11)22(16,20)21)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,(H,18,19)(H2,16,20,21)


name: alpha-Perfluoropropyl omega-perfluoroethyl poly(perfluoropropylene oxide)
cas: 52700-35-3
dtxsid: DTXSID00882883
inchi: InChI=1S/C8F18O2/c9-1(10,3(13,14)15)5(19,20)27-6(21,22)2(11,12)7(23,24)28-8(25,26)4(16,17)18
inchikey: REAKSGRGUVKNJO-UHFFFAOYSA-N
norman_susdat_id: NS00108913
smiles:
FC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F |lp:0:3,2:3,3:3,5:3,6:3,7:2,9:3,10:3,12:3,13:3,15:3,16:3,17:2,19:3,20:3,22:3,23:3,25:3,26:3,27:3,Sg:n:10,9,13,12,16,15,8,11,14,17::ht|


name: Sucrose trioleate
cas: 52701-72-1
formula: C66H118O14
inchikey: OWPUQRWFRFKAKG-WVKZOJLMSA-N
norman_susdat_id: NS00057727
pubchem_cid: NA
inchi:
InChI=1/C66H118O14/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(70)76-62-60(73)55(52-67)75-65(63(62)77-58(71)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)80-66(54-69)64(61(74)56(53-68)79-66)78-59(72)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,55-56,60-65,67-69,73-74H,4-24,31-54H2,1-3H3

smiles:
O=C(OC1C(OC(CO)C(O)C1OC(=O)CCCCCCCC=CCCCCCCCC)OC2(OC(CO)C(O)C2OC(=O)CCCCCCCC=CCCCCCCCC)CO)CCCCCCCC=CCCCCCCCC


name: 5-oxo-L-proline, compound with N-(2-hydroxyethyl)-N-methylguanidine (1:1)
cas: 52704-31-1
formula: C5H7NO3.C4H11N3O
inchikey: PNPHWDMUGQABKL-DFWYDOINSA-N
norman_susdat_id: NS00089457
smiles: CN(CCO)C(=N)N.OC(=O)[C@@H]1CCC(=O)N1
inchi:
InChI=1/C5H7NO3.C4H11N3O/c7-4-2-1-3(6-4)5(8)9;1-7(2-3-8)4(5)6/h3H,1-2H2,(H,6,7)(H,8,9);8H,2-3H2,1H3,(H3,5,6)


name: Ginsenoside Rd
cas: 52705-93-8
chebiid: CHEBI:67988
chemspiderid: 215876
formula: C48H82O18
inchikey: RLDVZILFNVRJTL-IWFVLDDISA-N
norman_susdat_id: NS00018047
pubchem_cid: 11679800
inchi:
InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,45-,46+,47+,48-/m0/s1

smiles:
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C


name: [1,1'-Biphenyl]-4-carbonitrile, 4'-nonyl-
cas: 52709-85-0
chemspiderid: 94150
dtxsid: DTXSID0068787
formula: C22H27N1
inchikey: REDSMJNHKIHBTE-UHFFFAOYSA-N
norman_susdat_id: NS00032559
pubchem_cid: 104290
smiles: CCCCCCCCCc1ccc(cc1)c1ccc(cc1)C#N
inchi:
InChI=1S/C22H27N/c1-2-3-4-5-6-7-8-9-19-10-14-21(15-11-19)22-16-12-20(18-23)13-17-22/h10-17H,2-9H2,1H3


name: 2,2,7,7-tetrabutyl-1,3,6,8,2,7-tetroxadistannecane
cas: 5271-60-3
dtxsid: DTXSID60200680
formula: C20H44O4Sn2
inchikey: BAFNLNDNPBJCKT-UHFFFAOYSA-N
norman_susdat_id: NS00044855
pubchem_cid: NA
smiles: O1CCO[Sn](OCCO[Sn]1(CCCC)CCCC)(CCCC)CCCC
inchi:
InChI=1/4C4H9.2C2H4O2.2Sn/c4*1-3-4-2;2*3-1-2-4;;/h4*1,3-4H2,2H3;2*1-2H2;;/q;;;;2*-2;2*+2/rC20H44O4Sn2/c1-5-9-17-25(18-10-6-2)21-13-15-23-26(19-11-7-3,20-12-8-4)24-16-14-22-25/h5-20H2,1-4H3


name: N-DL-methionyl-DL-methionine
cas: 52715-93-2
chebiid: CHEBI:74707
dtxsid: DTXSID50886013
formula: C10H20N2O3S2
inchikey: ZYTPOUNUXRBYGW-YUMQZZPRSA-N
norman_susdat_id: NS00058698
pubchem_cid: NA
smiles: O=C(O)C(NC(=O)C(N)CCSC)CCSC
inchi:
InChI=1/C10H20N2O3S2/c1-16-5-3-7(11)9(13)12-8(10(14)15)4-6-17-2/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15)


name: 7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-Pentadecafluorotridec-5-ene
cas: 52717-05-2
dtxsid: DTXSID90895422
formula: C13H11F15
inchikey: PBFFYNBAOSKDGF-UHFFFAOYSA-N
norman_susdat_id: NS00112087
smiles: CCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C13H11F15/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/h5-6H,2-4H2,1H3


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluoroheptadec-8-ene
cas: 52717-06-3
dtxsid: DTXSID70895485
formula: C17H19F15
inchikey: IQKOXEYYVMJQGE-UHFFFAOYSA-N
norman_susdat_id: NS00111409
smiles: CCCCCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C17H19F15/c1-2-3-4-5-6-7-8-9-10-11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h9-10H,2-8H2,1H3


name: Ethyl 3,7,12-trioxo-5ßcholan-24-oate
cas: 52718-49-7
dtxsid: DTXSID60967165
formula: C26H38O5
inchikey: JOLKBUSRBZYZEH-UHFFFAOYSA-N
norman_susdat_id: NS00058699
pubchem_cid: 4603261
smiles: O=C(OCC)CCC(C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C
inchi:
InChI=1/C26H38O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-16,18-20,24H,5-14H2,1-4H3


name: (4-methyl-1,3-phenylene)bis[iminocarbonyloxy(2-methyl-2,1-ethanediyl)] diacrylate
cas: 52723-96-3
dtxsid: DTXSID70967176
formula: C21H26N2O8
inchikey: XLUSIRDIYAYDCT-UHFFFAOYSA-N
norman_susdat_id: NS00057296
pubchem_cid: 104303
smiles: O=C(OCC(OC(=O)NC1=CC=C(C(=C1)NC(=O)OC(C)COC(=O)C=C)C)C)C=C
inchi:
InChI=1/C21H26N2O8/c1-6-18(24)28-11-14(4)30-20(26)22-16-9-8-13(3)17(10-16)23-21(27)31-15(5)12-29-19(25)7-2/h6-10,14-15H,1-2,11-12H2,3-5H3,(H,22,26)(H,23,27)


name: Tris(3-ethylphenyl) phosphate
cas: 52736-14-8
dtxsid: DTXSID00200720
formula: C24H27O4P
inchikey: QZWWNNQRBSJVLL-UHFFFAOYSA-N
norman_susdat_id: NS00058773
pubchem_cid: 104306
smiles: O=P(OC1=CC=CC(=C1)CC)(OC2=CC=CC(=C2)CC)OC3=CC=CC(=C3)CC
inchi:
InChI=1/C24H27O4P/c1-4-19-10-7-13-22(16-19)26-29(25,27-23-14-8-11-20(5-2)17-23)28-24-15-9-12-21(6-3)18-24/h7-18H,4-6H2,1-3H3


name: Ethanol, 2-[2-[(9Z)-9-octadecen-1-yloxy]ethoxy]-
cas: 5274-65-7
chemspiderid: 23351302
formula: C22H44O3
inchikey: MGYUQZIGNZFZJS-KTKRTIGZSA-N
norman_susdat_id: NS00022297
pubchem_cid: 13387455
smiles: CCCCCCCC/C=CCCCCCCCCOCCOCCO
inchi:
InChI=1S/C22H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-21-22-25-20-18-23/h9-10,23H,2-8,11-22H2,1H3/b10-9-


name: Tetraethylene glycol monododecyl ether
cas: 5274-68-0
chemspiderid: 71267
dtxsid: DTXSID3063752
formula: C20H42O5
inchikey: WPMWEFXCIYCJSA-UHFFFAOYSA-N
norman_susdat_id: NS00013816
pubchem_cid: 78933
smiles: CCCCCCCCCCCCOCCOCCOCCOCCO
inchi:
InChI=1S/C20H42O5/c1-2-3-4-5-6-7-8-9-10-11-13-22-15-17-24-19-20-25-18-16-23-14-12-21/h21H,2-20H2,1H3


cas: 52740-90-6
chemspiderid: 94168
dtxsid: DTXSID4068799
formula: C29H15Br1N2O5
inchikey: CNBMPLAEVDUBAN-UHFFFAOYSA-N
norman_susdat_id: NS00032568
pubchem_cid: 104308
smiles: Nc1c(ccc2c1C(=O)c1c(cccc1)C2=O)C(=O)Nc1c(Br)cc2C(=O)c3c(cccc3)C(=O)c2c1
name:
2-Anthracenecarboxamide, 1-amino-N-(3-bromo-9,10-dihydro-9,10-dioxo-2-anthracenyl)-9,10-dihydro-9,10-dioxo-

inchi:
InChI=1S/C29H15BrN2O5/c30-21-11-19-20(27(35)14-6-2-1-5-13(14)26(19)34)12-22(21)32-29(37)18-10-9-17-23(24(18)31)28(36)16-8-4-3-7-15(16)25(17)33/h1-12H,31H2,(H,32,37)


name: 1,4,5,8-Tetrakis(phenylthio)anthraquinone
cas: 52741-01-2
chemspiderid: 94169
dtxsid: DTXSID60200726
formula: C38H24O2S4
inchikey: WLEIVDIWTWFRLQ-UHFFFAOYSA-N
norman_susdat_id: NS00032569
pubchem_cid: 104309
smiles: O=C1c2c(C(=O)c3c(Sc4ccccc4)ccc(Sc4ccccc4)c13)c(Sc1ccccc1)ccc2Sc1ccccc1
inchi:
InChI=1S/C38H24O2S4/c39-37-33-29(41-25-13-5-1-6-14-25)21-22-30(42-26-15-7-2-8-16-26)34(33)38(40)36-32(44-28-19-11-4-12-20-28)24-23-31(35(36)37)43-27-17-9-3-10-18-27/h1-24H


name: 4,7-diphenyl-1,10-phenanthrolinium di(sodiosulphonate)
cas: 52746-49-3
formula: C24H16N2O6S2.2Na
inchikey: PFNPMHXHQCVXED-UHFFFAOYSA-L
norman_susdat_id: NS00089495
smiles: O.[Na+].[Na+].[O-]S(=O)(=O)c1ccc(cc1)c2ccnc3c2ccc4c(ccnc34)c5ccc(cc5)S(=O)(=O)[O-]
inchi:
InChI=1/C24H16N2O6S2.2Na.H2O/c27-33(28,29)17-5-1-15(2-6-17)19-11-13-25-23-21(19)9-10-22-20(12-14-26-24(22)23)16-3-7-18(8-4-16)34(30,31)32;;;/h1-14H,(H,27,28,29)(H,30,31,32);;;1H2/q;2*+1;/p-2


cas: 52747-01-0
norman_susdat_id: NS00113368
name:
4,4-Methylenediphenyl diisocyanate, oligomeric reaction products with [(methylethylene)bis (oxy)]dipropanol


name: Sodium 5-[(dimethylphenyl)azo]-6-hydroxynaphthalene-2-sulphonate
cas: 52749-23-2
formula: C18H16N2O4S
inchikey: LZGQLYPCTLDNCI-UHFFFAOYSA-M
norman_susdat_id: NS00057793
pubchem_cid: 3016773
smiles: [Na+].O=S(=O)([O-])C1=CC=C2C(C=CC(O)=C2N=NC3=CC=CC(=C3C)C)=C1
inchi:
InChI=1/C18H16N2O4S.Na/c1-11-4-3-5-16(12(11)2)19-20-18-15-8-7-14(25(22,23)24)10-13(15)6-9-17(18)21;/h3-10,21H,1-2H3,(H,22,23,24);/q;+1/p-1


name: Flamprop-isopropyl
cas: 52756-22-6
chemspiderid: 37022
dtxsid: DTXSID6041977
formula: C19H19Cl1F1N1O3
inchikey: IKVXBIIHQGXQRQ-UHFFFAOYSA-N
norman_susdat_id: NS00003047
pubchem_cid: 40520
smiles: CC(C)OC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1
inchi:
InChI=1S/C19H19ClFNO3/c1-12(2)25-19(24)13(3)22(15-9-10-17(21)16(20)11-15)18(23)14-7-5-4-6-8-14/h4-13H,1-3H3


name: Flamprop-methyl
cas: 52756-25-9
chemspiderid: 37023
dtxsid: DTXSID8040353
formula: C17H15ClFNO3
inchikey: RBNIGDFIUWJJEV-UHFFFAOYSA-N
norman_susdat_id: NS00073918
pubchem_cid: 40521
smiles: COC(=O)C(C)N(C(=O)C1=CC=CC=C1)C1=CC(Cl)=C(F)C=C1
inchi:
InChI=1S/C17H15ClFNO3/c1-11(17(22)23-2)20(13-8-9-15(19)14(18)10-13)16(21)12-6-4-3-5-7-12/h3-11H,1-2H3


name: 2-[4-(tert-butyl)-2-cyclopentylphenoxy]-N-(3,5-dichloro-2-hydroxy-p-tolyl)propionamide
cas: 52762-65-9
dtxsid: DTXSID10967211
formula: C25H31Cl2NO3
inchikey: PRNQILVHIGSAME-UHFFFAOYSA-N
norman_susdat_id: NS00058774
pubchem_cid: 103684
smiles: O=C(NC1=CC(Cl)=C(C(Cl)=C1O)C)C(OC2=CC=C(C=C2C3CCCC3)C(C)(C)C)C
inchi:
InChI=1/C25H31Cl2NO3/c1-14-19(26)13-20(23(29)22(14)27)28-24(30)15(2)31-21-11-10-17(25(3,4)5)12-18(21)16-8-6-7-9-16/h10-13,15-16,29H,6-9H2,1-5H3,(H,28,30)


name: 4-(4-(tert-Butyl)-2-cyclopentylphenoxy)butylamine
cas: 52762-69-3
chemspiderid: 94175
dtxsid: DTXSID60200746
formula: C19H31N1O1
inchikey: HQYSGCWZWRSPJJ-UHFFFAOYSA-N
norman_susdat_id: NS00032575
pubchem_cid: 104315
smiles: CC(C)(C)c1cc(C2CCCC2)c(OCCCCN)cc1
inchi:
InChI=1S/C19H31NO/c1-19(2,3)16-10-11-18(21-13-7-6-12-20)17(14-16)15-8-4-5-9-15/h10-11,14-15H,4-9,12-13,20H2,1-3H3


name: N-(4-(2-Cyclopentyl-4-(1,1-dimethylethyl)phenoxy)butyl)-1-hydroxynaphthalene-2-carboxamide
cas: 52762-70-6
chemspiderid: 94176
dtxsid: DTXSID20200747
formula: C30H37N1O3
inchikey: RYEGPDWPWAYFCQ-UHFFFAOYSA-N
norman_susdat_id: NS00032576
pubchem_cid: 104316
smiles: CC(C)(C)c1cc(C2CCCC2)c(OCCCCNC(=O)c2ccc3ccccc3c2O)cc1
inchi:
InChI=1S/C30H37NO3/c1-30(2,3)23-15-17-27(26(20-23)21-10-4-5-11-21)34-19-9-8-18-31-29(33)25-16-14-22-12-6-7-13-24(22)28(25)32/h6-7,12-17,20-21,32H,4-5,8-11,18-19H2,1-3H3,(H,31,33)


name: Ethyl N-benzyl-3-oxopiperidine-4-carboxylate hydrochloride
cas: 52763-21-0
formula: C15H19NO3.ClH
inchikey: UQOMEAWPKSISII-UHFFFAOYSA-N
norman_susdat_id: NS00089496
smiles: Cl.CCOC(=O)C1CCN(Cc2ccccc2)CC1=O
inchi:
InChI=1/C15H19NO3.ClH/c1-2-19-15(18)13-8-9-16(11-14(13)17)10-12-6-4-3-5-7-12;/h3-7,13H,2,8-11H2,1H3;1H


name: 3-[[4-[benzylmethylamino]phenyl]azo]dimethyl-1H-1,2,4-triazolium trichlorozincate(1-)
cas: 52769-39-8
dtxsid: DTXSID50904387
formula: C18H21N6
inchikey: LTWQAJGRFZZFDV-UHFFFAOYSA-K
norman_susdat_id: NS00057795
pubchem_cid: NA
smiles: Cl[Zn-](Cl)Cl.N(=NC1=CC=C(C=C1)N(C)CC=2C=CC=CC2)C=3N=C[N+](N3)(C)C
inchi:
InChI=1/C18H21N6.3ClH.Zn/c1-23(13-15-7-5-4-6-8-15)17-11-9-16(10-12-17)20-21-18-19-14-24(2,3)22-18;;;;/h4-12,14H,13H2,1-3H3;3*1H;/q+1;;;;+2/p-3/rC18H21N6.Cl3Zn/c1-23(13-15-7-5-4-6-8-15)17-11-9-16(10-12-17)20-21-18-19-14-24(2,3)22-18;1-4(2)3/h4-12,14H,13H2,1-3H3;/q+1;-1


name: Decyl[2-[(4-fluorophenyl)amino]-2-oxoethyl]dimethylammonium chloride
cas: 52771-02-5
dtxsid: DTXSID90967219
formula: C20H34FN2O
inchikey: VNGAZOUAQCBYRQ-UHFFFAOYSA-N
norman_susdat_id: NS00057342
pubchem_cid: 3016775
smiles: [Cl-].O=C(NC1=CC=C(F)C=C1)C[N+](C)(C)CCCCCCCCCC
inchi:
InChI=1/C20H33FN2O.ClH/c1-4-5-6-7-8-9-10-11-16-23(2,3)17-20(24)22-19-14-12-18(21)13-15-19;/h12-15H,4-11,16-17H2,1-3H3;1H


name: Benzyl (S)-(2-((2,5-dioxo-1-pyrrolidinyl)oxy)-2-oxo-1-((4-(benzyloxy)phenyl)methyl)ethyl)carbamate
cas: 52773-66-7
chemspiderid: 3312711
dtxsid: DTXSID90200754
formula: C28H26N2O7
inchikey: YFQGJQWXLNZGIA-DEOSSOPVSA-N
norman_susdat_id: NS00032581
pubchem_cid: 6452726
smiles: O=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1
inchi:
InChI=1S/C28H26N2O7/c31-25-15-16-26(32)30(25)37-27(33)24(29-28(34)36-19-22-9-5-2-6-10-22)17-20-11-13-23(14-12-20)35-18-21-7-3-1-4-8-21/h1-14,24H,15-19H2,(H,29,34)/t24-/m0/s1


name: Diethyl methyl(4-(2-thienylcarbonyl)phenyl)malonate
cas: 52779-57-4
chemspiderid: 94180
dtxsid: DTXSID70200757
formula: C19H20O5S1
inchikey: RSUSQCKVKWHQFM-UHFFFAOYSA-N
norman_susdat_id: NS00032582
pubchem_cid: 104320
smiles: CCOC(=O)C(C)(C(=O)OCC)c1ccc(cc1)C(=O)c1cccs1
inchi:
InChI=1S/C19H20O5S/c1-4-23-17(21)19(3,18(22)24-5-2)14-10-8-13(9-11-14)16(20)15-7-6-12-25-15/h6-12H,4-5H2,1-3H3


name: [4-(1-bromoethyl)phenyl]-2-thienyl ketone
cas: 52779-83-6
dtxsid: DTXSID70967232
formula: C25H20Br2OS2
inchikey: JRQJMRALKCMYNN-UHFFFAOYSA-N
norman_susdat_id: NS00057734
pubchem_cid: NA
smiles: O=C(C=1SC=CC1C2=CC=C(C=C2)C(Br)C)C=3SC=CC3C4=CC=C(C=C4)C(Br)C
inchi:
InChI=1/C25H20Br2OS2/c1-15(26)17-3-7-19(8-4-17)21-11-13-29-24(21)23(28)25-22(12-14-30-25)20-9-5-18(6-10-20)16(2)27/h3-16H,1-2H3


name: Sodium 2-[4-(2-thienylcarbonyl)phenyl]propionate
cas: 52779-97-2
formula: C14H12O3S.Na
inchikey: ADTGIGSPQHDPLT-UHFFFAOYSA-M
norman_susdat_id: NS00089052
smiles: [Na+].CC(C(=O)[O-])c1ccc(cc1)C(=O)c2cccs2
inchi:
InChI=1/C14H12O3S.Na/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12;/h2-9H,1H3,(H,16,17);/q;+1/p-1


name: Potassium [2-[[(3-methoxy-1-methyl-3-oxoprop-1-enyl)amino]methyl]phenyl]acetate
cas: 52786-76-2
formula: C14H17NO4
inchikey: JYXAWTDHRHNTNK-UHFFFAOYSA-M
norman_susdat_id: NS00058776
pubchem_cid: 3016778
smiles: [K+].O=C(OC)C=C(NCC=1C=CC=CC1CC(=O)[O-])C
inchi:
InChI=1/C14H17NO4.K/c1-10(7-14(18)19-2)15-9-12-6-4-3-5-11(12)8-13(16)17;/h3-7,15H,8-9H2,1-2H3,(H,16,17);/q;+1/p-1


name: Sodium hydrogen 4-amino-5-hydroxynaphthalene-1,3-disulphonate
cas: 52789-62-5
formula: C10H9NO7S2.Na
inchikey: JOVLEOXYYWEEEW-UHFFFAOYSA-L
norman_susdat_id: NS00088673
smiles: [Na+].Nc1c(cc(c2cccc(O)c12)S(=O)(=O)[O-])S(=O)(=O)[O-]
inchi:
InChI=1/C10H9NO7S2.Na/c11-10-8(20(16,17)18)4-7(19(13,14)15)5-2-1-3-6(12)9(5)10;/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18);/q;+1/p-2


name: 4,4'-[propane-1,3-diyldi(piperidine-1,4-diyl)]bis[7-nitroquinazoline]
cas: 52791-15-8
dtxsid: DTXSID70967252
formula: C29H34N8O4
inchikey: WITXHFAUVIACPR-UHFFFAOYSA-N
norman_susdat_id: NS00056644
pubchem_cid: 21117914
smiles: O=[N+]([O-])C=1C=CC=2C(=NC=NC2C3CCN(CCCN4CCC(C=5N=CN=C6C=C(C=CC65)[N+](=O)[O-])CC4)CC3)C1
inchi:
InChI=1/C29H32N8O4/c38-36(39)22-2-4-24-26(16-22)30-18-32-28(24)20-6-12-34(13-7-20)10-1-11-35-14-8-21(9-15-35)29-25-5-3-23(37(40)41)17-27(25)31-19-33-29/h2-5,16-21H,1,6-15H2


name: CAMPHOR BENZALKO- NIUM METHOSULFATE
cas: 52793-97-2
chemspiderid: 4939374
formula: C20H28N1O1
inchikey: QGISLNJSJIGSLZ-SSZFMOIBSA-N
norman_susdat_id: NS00013428
pubchem_cid: 6434452
smiles: CC1(C)C2CCC1(C)C(=O)C2=Cc3ccc(cc3)[N+](C)(C)C.C[S]([O-])(=O)=O
inchi:
InChI=1S/C20H28NO.CH4O3S/c1-19(2)17-11-12-20(19,3)18(22)16(17)13-14-7-9-15(10-8-14)21(4,5)6;1-5(2,3)4/h7-10,13,17H,11-12H2,1-6H3;1H3,(H,2,3,4)/q+1;/p-1/b16-13-;


name: Isooctadecanamide, N,N-bis(2-hydroxyethyl)-
cas: 52794-79-3
chemspiderid: 94188
dtxsid: DTXSID1068807
formula: C22H45N1O3
inchikey: XHUUHJFOYQREKL-UHFFFAOYSA-N
norman_susdat_id: NS00013793
pubchem_cid: 104328
smiles: CC(C)CCCCCCCCCCCCCCC(=O)N(CCO)CCO
inchi:
InChI=1S/C22H45NO3/c1-21(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(26)23(17-19-24)18-20-25/h21,24-25H,3-20H2,1-2H3


name: UDP-N-acetylglucosamine
cas: 528-04-1
chebiid: CHEBI:16264
chemspiderid: 10255
formula: C17H27N3O17P2
inchikey: LFTYTUAZOPRMMI-CFRASDGPSA-N
norman_susdat_id: NS00015645
pubchem_cid: 445675
smiles: CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
inchi:
InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1


name: Magnolol
cas: 528-43-8
chebiid: CHEBI:6643
chemspiderid: 65251
dtxsid: DTXSID0044076
formula: C18H18O2
inchikey: VVOAZFWZEDHOOU-UHFFFAOYSA-N
norman_susdat_id: NS00018055
pubchem_cid: 72300
smiles: C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)O
inchi:
InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2


name: D-cellobiose
cas: 528-50-7
dtxsid: DTXSID3045984
formula: C12H22O11
inchikey: DKXNBNKWCZZMJT-UHFFFAOYSA-N
norman_susdat_id: NS00043426
pubchem_cid: 303614
smiles: O=CC(O)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/h1,4-12,14-21H,2-3H2


name: 3,3',4',5,7-pentahydroxyflavylium chloride
cas: 528-58-5
formula: C15H11O6.Cl
inchikey: LZHKPMBLRNGMGC-UHFFFAOYSA-M
norman_susdat_id: NS00080093
smiles: [Cl-].Oc1cc(O)c2cc(O)c([o+]c2c1)c3ccc(O)c(O)c3
inchi:
InChI=1/C15H10O6.ClH/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7;/h1-6H,(H4-,16,17,18,19,20);1H


name: 2-(N-(o-Methylphenyl)carbamoyl)-3-naphthyl acetate
cas: 528-66-5
chemspiderid: 2282469
dtxsid: DTXSID70200777
formula: C20H17N1O3
inchikey: PMRFWCJXRSRVPS-UHFFFAOYSA-N
norman_susdat_id: NS00032601
pubchem_cid: 3562787
smiles: CC(=O)Oc1cc2c(cccc2)cc1C(=O)Nc1ccccc1C
inchi:
InChI=1S/C20H17NO3/c1-13-7-3-6-10-18(13)21-20(23)17-11-15-8-4-5-9-16(15)12-19(17)24-14(2)22/h3-12H,1-2H3,(H,21,23)


name: Calcium benzamidosalicylate
cas: 528-96-1
formula: C14H11NO4.1/2Ca
inchikey: XJUXBRCZUUHSKU-UHFFFAOYSA-L
norman_susdat_id: NS00080088
smiles: [Ca+2].O=C(O)c1ccc(cc1O)\N=C(/O)c2ccccc2.[O-]\C(=N/c1cc([O-])c(cc1)C(O)=O)c2ccccc2
inchi:
InChI=1/2C14H11NO4.Ca/c2*16-12-8-10(6-7-11(12)14(18)19)15-13(17)9-4-2-1-3-5-9;/h2*1-8,16H,(H,15,17)(H,18,19);/q;;+2/p-2


name: 2-(diethylamino)ethyl 4-(butylamino)salicylate monohydrochloride
cas: 528-97-2
dtxsid: DTXSID00967265
formula: C17H28N2O3
inchikey: JHYVOYPJWUFGKV-UHFFFAOYSA-N
norman_susdat_id: NS00043485
pubchem_cid: 3031787
smiles: Cl.O=C(OCCN(CC)CC)C1=CC=C(C=C1O)NCCCC
inchi:
InChI=1/C17H28N2O3.ClH/c1-4-7-10-18-14-8-9-15(16(20)13-14)17(21)22-12-11-19(5-2)6-3;/h8-9,13,18,20H,4-7,10-12H2,1-3H3;1H


name: 4-[(5-chloro-4-methyl-2-sulfophenyl)azo]-3-hydroxy-2-naphthalenecarboxylic acid
cas: 5280-66-0
chemspiderid: 11200993
formula: C18H13Cl1N2O6S1
inchikey: LZNMMJSXOXXHFD-QZQOTICOSA-N
norman_susdat_id: NS00005712
pubchem_cid: NA
smiles: Cc1cc(c(cc1Cl)N=Nc1c(O)c(cc2ccccc12)C(O)=O)S(O)(=O)=O
inchi:
InChI=1S/C18H13ClN2O6S/c1-9-6-15(28(25,26)27)14(8-13(9)19)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)/b21-20+


cas: 5280-68-2
dtxsid: DTXSID3063754
formula: C33H27ClN4O6
inchikey: HEKSHDRHZRCZBN-UHFFFAOYSA-N
norman_susdat_id: NS00044822
pubchem_cid: NA
smiles: O=C(NC=1C=CC=CC1)C2=CC=C(OC)C(N=NC3=C(O)C(=CC=4C=CC=CC43)C(=O)NC5=CC(OC)=C(Cl)C=C5OC)=C2
name:
N-(4-chloro-2,5-dimethoxyphenyl)-3-hydroxy-4-[[2-methoxy-5-[(phenylamino)carbonyl]phenyl]azo]naphthalene-2-carboxamide

inchi:
InChI=1/C33H27ClN4O6/c1-42-27-14-13-20(32(40)35-21-10-5-4-6-11-21)16-26(27)37-38-30-22-12-8-7-9-19(22)15-23(31(30)39)33(41)36-25-18-28(43-2)24(34)17-29(25)44-3/h4-18,39H,1-3H3,(H,35,40)(H,36,41)


name: Barium bis[3-nitro-4-[[1-(phenylcarbamoyl)acetonyl]azo]benzenesulphonate]
cas: 5280-69-3
dtxsid: DTXSID90890598
formula: C16H15N4O7S
inchikey: HRCWDEIZUGFKOT-UHFFFAOYSA-L
norman_susdat_id: NS00044857
pubchem_cid: 111056
inchi:
InChI=1/2C16H14N4O7S.Ba/c2*1-10(21)15(16(22)17-11-5-3-2-4-6-11)19-18-13-8-7-12(28(25,26)27)9-14(13)20(23)24;/h2*2-9,15H,1H3,(H,17,22)(H,25,26,27);/q;;+2/p-2

smiles:
[Ba+2].O=C(NC=1C=CC=CC1)C(N=NC2=CC=C(C=C2[N+](=O)[O-])S(=O)(=O)[O-])C(=O)C.O=C(NC=1C=CC=CC1)C(N=NC2=CC=C(C=C2[N+](=O)[O-])S(=O)(=O)[O-])C(=O)C


cas: 5280-74-0
chemspiderid: 21172129
dtxsid: DTXSID8063755
formula: C46H28Cl4N6O4
inchikey: XJAFNUYWDPNWST-UHFFFAOYSA-N
norman_susdat_id: NS00032588
pubchem_cid: NA
name:
2-Naphthalenecarboxamide, N,N'-(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis[4-[(2-chlorophenyl)azo]-3-hydroxy-

inchi:
InChI=1S/C46H28Cl4N6O4/c47-33-13-5-7-15-39(33)53-55-41-29-11-3-1-9-27(29)21-31(43(41)57)45(59)51-37-19-17-25(23-35(37)49)26-18-20-38(36(50)24-26)52-46(60)32-22-28-10-2-4-12-30(28)42(44(32)58)56-54-40-16-8-6-14-34(40)48/h1-24,53-54H,(H,51,59)(H,52,60)/b55-41-,56-42+

smiles:
Clc1ccccc1N/N=C1/C(=O)C(=Cc2ccccc12)C(=O)Nc1c(Cl)cc(cc1)c1cc(Cl)c(NC(=O)C2=Cc3ccccc3/C(=N/Nc3ccccc3Cl)/C2=O)cc1


name: 2-Naphthalenecarboxamide, N,N'-(2-chloro-1,4-phenylene)bis[4-[(2,5-dichlorophenyl)azo]-3-hydroxy-
cas: 5280-78-4
dtxsid: DTXSID3063756
formula: C40H23Cl5N6O4
inchikey: IJBLMBVNVKWXHY-UHFFFAOYSA-N
norman_susdat_id: NS00045408
pubchem_cid: NA
inchi:
InChI=1/C40H23Cl5N6O4/c41-22-9-12-29(43)33(17-22)48-50-35-25-7-3-1-5-20(25)15-27(37(35)52)39(54)46-24-11-14-32(31(45)19-24)47-40(55)28-16-21-6-2-4-8-26(21)36(38(28)53)51-49-34-18-23(42)10-13-30(34)44/h1-19,52-53H,(H,46,54)(H,47,55)

smiles:
O=C(NC1=CC=C(NC(=O)C2=CC=3C=CC=CC3C(N=NC4=CC(Cl)=CC=C4Cl)=C2O)C(Cl)=C1)C5=CC=6C=CC=CC6C(N=NC7=CC(Cl)=CC=C7Cl)=C5O


name: C.I. Pigment Yellow 95
cas: 5280-80-8
chemspiderid: 99305
dtxsid: DTXSID6052166
formula: C44H38Cl4N8O6
inchikey: MLIPLRICHBJSFY-DSZBTAPASA-N
norman_susdat_id: NS00006230
pubchem_cid: 110639
inchi:
InChI=1S/C44H38Cl4N8O6/c1-21-7-11-29(45)19-35(21)49-41(59)27-9-13-31(47)37(17-27)53-55-39(25(5)57)43(61)51-33-15-24(4)34(16-23(33)3)52-44(62)40(26(6)58)56-54-38-18-28(10-14-32(38)48)42(60)50-36-20-30(46)12-8-22(36)2/h7-20,39-40H,1-6H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)/b55-53+,56-54+

smiles:
CC(=O)C(/N=N/c1cc(ccc1Cl)C(=O)Nc1cc(Cl)ccc1C)C(=O)Nc1cc(C)c(NC(=O)C(/N=N/c2cc(ccc2Cl)C(=O)Nc2cc(Cl)ccc2C)C(=O)C)cc1C


name: Hydroxyflutamide
cas: 52806-53-8
chemspiderid: 82752
dtxsid: DTXSID8033562
formula: C11H11F3N2O4
inchikey: YPQLFJODEKMJEF-UHFFFAOYSA-N
norman_susdat_id: NS00008047
pubchem_cid: 91649
smiles: CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
inchi:
InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)


cas: 5281-04-9
dtxsid: DTXSID7027594
formula: C18H14N2O6S
inchikey: PZTQVMXMKVTIRC-UHFFFAOYSA-L
norman_susdat_id: NS00044157
pubchem_cid: 22139
smiles: [Ca+2].O=C([O-])C1=CC=2C=CC=CC2C(N=NC3=CC=C(C=C3S(=O)(=O)[O-])C)=C1O
name:
Calcium 3-hydroxy-4-[(4-methyl-2-sulfonatophenyl)diazenyl]naphthalene-2-carboxylate (D&amp;C Red No. 7)

inchi:
InChI=1/C18H14N2O6S.Ca/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: 3-hydroxy-4-[(4-methyl-2-sulphonatophenyl)azo]-2-naphthoate
cas: 5281-09-4
chemspiderid: 4514519
formula: C18H14N2O6S1
inchikey: RENVROUZTKMVRM-SILNSSARSA-N
norman_susdat_id: NS00003711
pubchem_cid: 5360492
smiles: Cc1ccc(NN=C2/C(=O)C(=Cc3ccccc23)C(O)=O)c(c1)S(O)(=O)=O
inchi:
InChI=1S/C18H14N2O6S/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/h2-9,19H,1H3,(H,22,23)(H,24,25,26)/b20-16-


name: Benzoic acid, 4-[(1-oxohexyl)oxy]-, 4-propylphenyl ester
cas: 52811-80-0
chemspiderid: 94189
dtxsid: DTXSID1068809
formula: C22H26O4
inchikey: KGYHDKQBNLIFKF-UHFFFAOYSA-N
norman_susdat_id: NS00032589
pubchem_cid: 104329
smiles: CCCCCC(=O)Oc1ccc(cc1)C(=O)Oc1ccc(CCC)cc1
inchi:
InChI=1S/C22H26O4/c1-3-5-6-8-21(23)25-19-15-11-18(12-16-19)22(24)26-20-13-9-17(7-4-2)10-14-20/h9-16H,3-8H2,1-2H3


name: Cyano(3-phenoxyphenyl)methyl 3-(2,2-dibromoethenyl)-2,2-dimethyl-cyclopropanecarboxylate
cas: 52820-00-5
dtxsid: DTXSID8041822
formula: C22H19Br2NO3
inchikey: OWZREIFADZCYQD-UHFFFAOYSA-N
norman_susdat_id: NS00076427
smiles: CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1
inchi:
InChI=1/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3


name: 2-(3-Hydroxypropyl)-6-((3-hydroxypropyl)amino)-1H-benz(de)isoquinoline-1,3(2H)-dione
cas: 52821-24-6
chemspiderid: 58886
dtxsid: DTXSID5041300
formula: C18H20N2O4
inchikey: WPQGAQRPOWJJGT-UHFFFAOYSA-N
norman_susdat_id: NS00019999
pubchem_cid: 65422
smiles: OCCCNc1ccc2c(=O)n(CCCO)c(=O)c3c2c1ccc3
inchi:
InChI=1S/C18H20N2O4/c21-10-2-8-19-15-7-6-14-16-12(15)4-1-5-13(16)17(23)20(18(14)24)9-3-11-22/h1,4-7,19,21-22H,2-3,8-11H2


cas: 52826-16-1
formula: C22H44O3
norman_susdat_id: NS00101850
name:
Poly(oxy-1,2-ethanediyl), .omega.-hydroxy-.omega.'-[(1-oxooctadecyl)oxy]-.alpha.,.alpha.'-1,4-butanediylbis-


name: Bis(2,2,6,6-tetramethyl-4-piperidyl) sebacate
cas: 52829-07-9
chemspiderid: 55865
dtxsid: DTXSID0028030
formula: C28H52N2O4
inchikey: XITRBUPOXXBIJN-UHFFFAOYSA-N
norman_susdat_id: NS00014950
pubchem_cid: 164282
smiles: CC1(CC(CC(N1)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(NC(C2)(C)C)(C)C)C
inchi:
InChI=1S/C28H52N2O4/c1-25(2)17-21(18-26(3,4)29-25)33-23(31)15-13-11-9-10-12-14-16-24(32)34-22-19-27(5,6)30-28(7,8)20-22/h21-22,29-30H,9-20H2,1-8H3


name: Benzoic acid, 2-[4-(diethylamino)-2-methylbenzoyl]-
cas: 52830-65-6
chemspiderid: 94191
dtxsid: DTXSID5068811
formula: C19H21N1O3
inchikey: IZHHSJHVOYVIRH-UHFFFAOYSA-N
norman_susdat_id: NS00032592
pubchem_cid: 104335
smiles: CCN(CC)c1cc(C)c(cc1)C(=O)c1c(cccc1)C(=O)O
inchi:
InChI=1S/C19H21NO3/c1-4-20(5-2)14-10-11-15(13(3)12-14)18(21)16-8-6-7-9-17(16)19(22)23/h6-12H,4-5H2,1-3H3,(H,22,23)


name: Benzoic acid, 2,3,4,5-tetrachloro-6-[4-(diethylamino)-2-methylbenzoyl]-
cas: 52830-71-4
chemspiderid: 93457
dtxsid: DTXSID0068812
formula: C19H17Cl4N1O3
inchikey: NCXVXMAFSITODE-UHFFFAOYSA-N
norman_susdat_id: NS00032593
pubchem_cid: 104336
smiles: CCN(CC)c1cc(C)c(cc1)C(=O)c1c(C(=O)O)c(Cl)c(Cl)c(Cl)c1Cl
inchi:
InChI=1S/C19H17Cl4NO3/c1-4-24(5-2)10-6-7-11(9(3)8-10)18(25)12-13(19(26)27)15(21)17(23)16(22)14(12)20/h6-8H,4-5H2,1-3H3,(H,26,27)


name: 3-[2,4-bis(dimethylamino)phenyl]-6-(dimethylamino)-3-[4-(dimethylamino)phenyl]phthalide
cas: 52830-74-7
dtxsid: DTXSID30886016
formula: C28H34N4O2
inchikey: WVSPCAHHSFSZOC-UHFFFAOYSA-N
norman_susdat_id: NS00057108
pubchem_cid: 103693
smiles: O=C1OC(C2=CC=C(C=C2)N(C)C)(C3=CC=C(C=C13)N(C)C)C4=CC=C(C=C4N(C)C)N(C)C
inchi:
InChI=1/C28H34N4O2/c1-29(2)20-11-9-19(10-12-20)28(25-16-14-22(31(5)6)18-26(25)32(7)8)24-15-13-21(30(3)4)17-23(24)27(33)34-28/h9-18H,1-8H3


name: 3-[2,4-bis(dimethylamino)phenyl]-3-[4-(diethylamino)-o-tolyl]phthalide
cas: 52830-80-5
dtxsid: DTXSID90886017
formula: C29H35N3O2
inchikey: YEWGFFJIKYOBSD-UHFFFAOYSA-N
norman_susdat_id: NS00058026
pubchem_cid: 23343365
smiles: O=C1OC(C=2C=CC=CC12)(C3=CC=C(C=C3N(C)C)N(C)C)C4=CC=C(C=C4C)N(CC)CC
inchi:
InChI=1/C29H35N3O2/c1-8-32(9-2)22-15-16-24(20(3)18-22)29(25-13-11-10-12-23(25)28(33)34-29)26-17-14-21(30(4)5)19-27(26)31(6)7/h10-19H,8-9H2,1-7H3


name: Oxirane, (heptadecafluorooctyl)-
cas: 52835-16-2
dtxsid: DTXSID00471973
formula: C10H3F17O
inchikey: WYQHIAPIABYQRN-UHFFFAOYSA-N
norman_susdat_id: NS00108806
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)C1CO1
inchi:
InChI=1S/C10H3F17O/c11-3(12,2-1-28-2)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h2H,1H2


name: 4,5-Dihydro-3-(pyridin-4-yl)-2H-benz(g)indazole
cas: 52837-55-5
chemspiderid: 94193
dtxsid: DTXSID10200832
formula: C16H13N3
inchikey: NNOXRNQSZZKVKE-UHFFFAOYSA-N
norman_susdat_id: NS00032595
pubchem_cid: 104337
smiles: C1Cc2c(cccc2)c2c1c(n[nH]2)c1ccncc1
inchi:
InChI=1S/C16H13N3/c1-2-4-13-11(3-1)5-6-14-15(18-19-16(13)14)12-7-9-17-10-8-12/h1-4,7-10H,5-6H2,(H,18,19)


name: 3,3'-(decane-1,10-diyl)bisbenzothiazolium diperchlorate
cas: 5284-75-3
dtxsid: DTXSID3063758
formula: C24H30N2S2
inchikey: FKXYCDHDQSLNPE-UHFFFAOYSA-L
norman_susdat_id: NS00045409
pubchem_cid: 79165
smiles: O=Cl(=O)(=O)[O-].O=Cl(=O)(=O)[O-].S1C=[N+](C=2C=CC=CC12)CCCCCCCCCC[N+]3=CSC=4C=CC=CC43
inchi:
InChI=1/C24H30N2S2.2ClHO4/c1(3-5-11-17-25-19-27-23-15-9-7-13-21(23)25)2-4-6-12-18-26-20-28-24-16-10-8-14-22(24)26;2*2-1(3,4)5/h7-10,13-16,19-20H,1-6,11-12,17-18H2;2*(H,2,3,4,5)/q+2;;/p-2


name: Cyclohexanone, 2,6-bis[(4-azidophenyl)methylene]-4-methyl-
cas: 5284-79-7
chemspiderid: 71497
dtxsid: DTXSID8063759
formula: C19H21N3O2
inchikey: MLIWQXBKMZNZNF-UHFFFAOYSA-N
norman_susdat_id: NS00032596
pubchem_cid: 79167
smiles: COc1ccc(cc1)C(=O)NNC1=NC(C)(C)Cc2c1cccc2
inchi:
InChI=1S/C19H21N3O2/c1-19(2)12-14-6-4-5-7-16(14)17(20-19)21-22-18(23)13-8-10-15(24-3)11-9-13/h4-11H,12H2,1-3H3,(H,20,21)(H,22,23)


name: Butanamide, N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-2-[2-(4-nitrophenyl)diazenyl]-3-oxo-
cas: 52846-56-7
chemspiderid: 93622
dtxsid: DTXSID20866286
formula: C17H14N6O5
inchikey: HXXOOSWHCMYQQV-UHFFFAOYSA-N
norman_susdat_id: NS00002511
pubchem_cid: 103697
smiles: CC(=O)C(N=Nc1ccc(cc1)[N+]([O-])=O)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
inchi:
InChI=1S/C17H14N6O5/c1-9(24)15(22-21-10-2-5-12(6-3-10)23(27)28)16(25)18-11-4-7-13-14(8-11)20-17(26)19-13/h2-8,15H,1H3,(H,18,25)(H2,19,20,26)


name: 4,4'-Bis(sec-butylamino)diphenylmethane
cas: 5285-60-9
dtxsid: DTXSID9041499
formula: C21H30N2
inchikey: YZZTZUHVGICSCS-UHFFFAOYSA-N
norman_susdat_id: NS00044927
pubchem_cid: 110640
smiles: C=1C=C(C=CC1NC(C)CC)CC2=CC=C(C=C2)NC(C)CC
inchi:
InChI=1/C21H30N2/c1-5-16(3)22-20-11-7-18(8-12-20)15-19-9-13-21(14-10-19)23-17(4)6-2/h7-14,16-17,22-23H,5-6,15H2,1-4H3


name: .beta.-Alanine, N-[5-(acetylamino)-2-methoxyphenyl]-, ethyl ester
cas: 52868-49-2
chemspiderid: 94199
dtxsid: DTXSID0068814
formula: C14H20N2O4
inchikey: NVGTWNRISAWCBH-UHFFFAOYSA-N
norman_susdat_id: NS00032602
pubchem_cid: 104343
smiles: CCOC(=O)CCNc1cc(NC(=O)C)ccc1OC
inchi:
InChI=1S/C14H20N2O4/c1-4-20-14(18)7-8-15-12-9-11(16-10(2)17)5-6-13(12)19-3/h5-6,9,15H,4,7-8H2,1-3H3,(H,16,17)


name: N-(9,10-dioxo-9,10-dihydroanthracen-2-yl)benzamide
cas: 52869-18-8
chemspiderid: 495862
dtxsid: DTXSID70341119
formula: C21H13N1O3
inchikey: SIGATAYQAZTAOH-UHFFFAOYSA-N
norman_susdat_id: NS00016609
pubchem_cid: 570342
smiles: C1=CC=C(C=C1)C(=O)NC2=CC3=C(C=C2)C(=O)C4=CC=CC=C4C3=O
inchi:
InChI=1S/C21H13NO3/c23-19-15-8-4-5-9-16(15)20(24)18-12-14(10-11-17(18)19)22-21(25)13-6-2-1-3-7-13/h1-12H,(H,22,25)


name: 1-[[4-(dimethylamino)phenyl]amino]-4-hydroxyanthraquinone
cas: 52869-31-5
dtxsid: DTXSID80886021
formula: C22H18N2O3
inchikey: UWDPSTRFRZUJGZ-UHFFFAOYSA-N
norman_susdat_id: NS00056717
pubchem_cid: 21117916
smiles: O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(O)C13)NC4=CC=C(C=C4)N(C)C
inchi:
InChI=1/C22H18N2O3/c1-24(2)14-9-7-13(8-10-14)23-17-11-12-18(25)20-19(17)21(26)15-5-3-4-6-16(15)22(20)27/h3-12,23,25H,1-2H3


name: 9,10-Anthracenedione, 1,4-bis((3-(dimethylamino)propyl)amino)-
cas: 52869-33-7
chemspiderid: 37065
dtxsid: DTXSID80200905
formula: C24H32N4O2
inchikey: VHYAWLPWWTTXKM-UHFFFAOYSA-N
norman_susdat_id: NS00032603
pubchem_cid: 40567
smiles: CN(C)CCCNc1c2C(=O)c3c(cccc3)C(=O)c2c(NCCCN(C)C)cc1
inchi:
InChI=1S/C24H32N4O2/c1-27(2)15-7-13-25-19-11-12-20(26-14-8-16-28(3)4)22-21(19)23(29)17-9-5-6-10-18(17)24(22)30/h5-6,9-12,25-26H,7-8,13-16H2,1-4H3


name: Potassium p-[2,2,2-trifluoro-1-(p-hydroxyphenyl)-1-(trifluoromethyl)ethyl]phenolate
cas: 52870-69-6
formula: C15H10F6O2.K
inchikey: BNMXZMYLDBRDSC-UHFFFAOYSA-M
norman_susdat_id: NS00088513
smiles: [K+].Oc1ccc(cc1)C(c2ccc([O-])cc2)(C(F)(F)F)C(F)(F)F
inchi:
InChI=1/C15H10F6O2.K/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10;/h1-8,22-23H;/q;+1/p-1


name: Calcium N-(hydroxymethyl)-DL-methionate (1:2)
cas: 52886-07-4
dtxsid: DTXSID40967345
formula: C6H13NO3S
inchikey: DULNDHRCEDKACN-XWKPRDGLSA-L
norman_susdat_id: NS00058042
pubchem_cid: 135273
smiles: O=C([O-])C(NCO)CCSC.O=C([O-])C(NCO)CCSC.[CaH2]
inchi:
InChI=1/2C6H13NO3S.Ca.2H/c2*1-11-3-2-5(6(9)10)7-4-8;;;/h2*5,7-8H,2-4H2,1H3,(H,9,10);;;/q;;+2;;/p-2/r2C6H13NO3S.CaH2/c2*1-11-3-2-5(6(9)10)7-4-8;/h2*5,7-8H,2-4H2,1H3,(H,9,10);1H2/q;;+2/p-2


name: Lithium tetradecyl sulphate
cas: 52886-14-3
formula: C14H30O4S.Li
inchikey: MLDSWUBFGPXMOM-UHFFFAOYSA-M
norman_susdat_id: NS00088701
smiles: [Li+].CCCCCCCCCCCCCCOS(=O)(=O)[O-]
inchi:
InChI=1/C14H30O4S.Li/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1


name: 20-Hydroxyecdysone
cas: 5289-74-7
chebiid: CHEBI:16587
dtxsid: DTXSID5040388
formula: C27H44O7
inchikey: NKDFYOWSKOHCCO-YPVLXUMRSA-N
norman_susdat_id: NS00097285
inchi:
InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1

smiles:
C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O


name: Pro-leu
cas: 52899-07-7
chebiid: CHEBI:74791
chemspiderid: 392116
dtxsid: DTXSID80393341
formula: C11H20N2O3
inchikey: ZKQOUHVVXABNDG-IUCAKERBSA-N
norman_susdat_id: NS00014907
pubchem_cid: NA
smiles: CC(C)CC(C(=O)O)NC(=O)C1CCCN1
inchi:
InChI=1S/C11H20N2O3/c1-7(2)6-9(11(15)16)13-10(14)8-4-3-5-12-8/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1


name: Benzoic acid, 4-(hexyloxy)-, 4-[(4-butyl-2-cyanophenoxy)carbonyl]phenyl ester
cas: 52899-27-1
chemspiderid: 94207
dtxsid: DTXSID5068815
formula: C31H33N1O5
inchikey: LUFFCZRQCYEJQL-UHFFFAOYSA-N
norman_susdat_id: NS00032608
pubchem_cid: 104352
smiles: CCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)C(=O)Oc1c(cc(CCCC)cc1)C#N
inchi:
InChI=1S/C31H33NO5/c1-3-5-7-8-20-35-27-15-11-24(12-16-27)30(33)36-28-17-13-25(14-18-28)31(34)37-29-19-10-23(9-6-4-2)21-26(29)22-32/h10-19,21H,3-9,20H2,1-2H3


name: 4-Carboxyphenyl 4-(hexyloxy)benzoate
cas: 52899-68-0
chemspiderid: 94209
dtxsid: DTXSID10200938
formula: C20H22O5
inchikey: VQLWORYWCJWAAP-UHFFFAOYSA-N
norman_susdat_id: NS00032610
pubchem_cid: 104354
smiles: CCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)C(=O)O
inchi:
InChI=1S/C20H22O5/c1-2-3-4-5-14-24-17-10-8-16(9-11-17)20(23)25-18-12-6-15(7-13-18)19(21)22/h6-13H,2-5,14H2,1H3,(H,21,22)


name: Cocaethylene
cas: 529-38-4
chebiid: CHEBI:174315
chemspiderid: 559082
dtxsid: DTXSID20873213
formula: C18H23N1O4
inchikey: NMPOSNRHZIWLLL-XUWVNRHRSA-N
norman_susdat_id: NS00010399
pubchem_cid: 644006
smiles: O=C(O[C@H]1C[C@H]2N(C)[C@@H]([C@H]1C(=O)OCC)CC2)c3ccccc3
inchi:
InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/t13-,14+,15-,16+/m0/s1


name: Sakuranin
cas: 529-39-5
chebiid: CHEBI:81054
chemspiderid: 16736003
formula: C22H24O10
inchikey: NEPMMBQHELYZIW-YMTXFHFDSA-N
norman_susdat_id: NS00015853
pubchem_cid: 73607
smiles: COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O
inchi:
InChI=1S/C22H24O10/c1-29-12-6-15-18(13(25)8-14(30-15)10-2-4-11(24)5-3-10)16(7-12)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,14,17,19-24,26-28H,8-9H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1


name: Myricetin
cas: 529-44-2
chebiid: CHEBI:18152
chemspiderid: 4444991
dtxsid: DTXSID8022400
formula: C15H10O8
inchikey: IKMDFBPHZNJCSN-UHFFFAOYSA-N
norman_susdat_id: NS00014642
pubchem_cid: 5281672
smiles: C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
inchi:
InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H


name: Prunin
cas: 529-55-5
chebiid: CHEBI:28327
chemspiderid: 8086418
formula: C21H22O10
inchikey: DLIKSSGEMUFQOK-SFTVRKLSSA-N
norman_susdat_id: NS00015840
pubchem_cid: 92794
smiles: C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O
inchi:
InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1


name: Genistin
cas: 529-59-9
chebiid: CHEBI:27514
chemspiderid: 4444736
dtxsid: DTXSID3022324
formula: C21H20O10
inchikey: ZCOLJUOHXJRHDI-CMWLGVBASA-N
norman_susdat_id: NS00094678
pubchem_cid: 5281377
smiles: OC[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
inchi:
InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1


name: 1-Naphthalenol, 4-[(4-nitrophenyl)azo]-
cas: 5290-62-0
chemspiderid: 4510494
dtxsid: DTXSID7063760
formula: C16H11N3O3
inchikey: MDLLSWJQIIAUQU-UHFFFAOYSA-N
norman_susdat_id: NS00032611
pubchem_cid: NA
smiles: [O-][N+](=O)c1ccc(N/N=C/2C=CC(=O)c3ccccc23)cc1
inchi:
InChI=1S/C16H11N3O3/c20-16-10-9-15(13-3-1-2-4-14(13)16)18-17-11-5-7-12(8-6-11)19(21)22/h1-10,17H/b18-15+


name: Disodium N-(2-carboxyethyl)-N-(1-oxododecyl)-ß-alaninate
cas: 52900-31-9
dtxsid: DTXSID70200954
formula: C18H33NO5
inchikey: JFVDODCSAFMQMH-UHFFFAOYSA-L
norman_susdat_id: NS00057153
pubchem_cid: 4141482
smiles: [Na+].[Na+].O=C([O-])CCN(C(=O)CCCCCCCCCCC)CCC(=O)O.O=C([O-])CCN(C(=O)CCCCCCCCCCC)CCC(=O)O
inchi:
InChI=1/2C18H33NO5.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-16(20)19(14-12-17(21)22)15-13-18(23)24;;/h2*2-15H2,1H3,(H,21,22)(H,23,24);;/q;;2*+1/p-2


name: N,N'-(Ethylene)bis[4,5-dibromohexahydro-3,6-methanophthalimide]
cas: 52907-07-0
chemspiderid: 84213
dtxsid: DTXSID6052168
formula: C20H20Br4N2O4
inchikey: WOFYQUJNULCFLN-UHFFFAOYSA-N
norman_susdat_id: NS00001724
pubchem_cid: 93281
smiles: BrC1C(Br)C2CC1C1C2C(=O)N(CCN2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)C1=O
inchi:
InChI=1S/C20H20Br4N2O4/c21-13-5-3-6(14(13)22)10-9(5)17(27)25(18(10)28)1-2-26-19(29)11-7-4-8(12(11)20(26)30)16(24)15(7)23/h5-16H,1-4H2


name: Nonanediamide, N,N,N',N'-tetrakis(2-hydroxyethyl)-
cas: 52914-63-3
chemspiderid: 94212
dtxsid: DTXSID5068817
formula: C17H34N2O6
inchikey: PQHUNAMOLSBIAU-UHFFFAOYSA-N
norman_susdat_id: NS00032612
pubchem_cid: 104357
smiles: OCCN(CCO)C(=O)CCCCCCCC(=O)N(CCO)CCO
inchi:
InChI=1S/C17H34N2O6/c20-12-8-18(9-13-21)16(24)6-4-2-1-3-5-7-17(25)19(10-14-22)11-15-23/h20-23H,1-15H2


name: 8-[(methylphenyl)amino]naphthalene-1-sulphonic acid
cas: 52918-29-3
formula: C17H15NO3S
inchikey: ZRZHMUUVTMPBLB-UHFFFAOYSA-N
norman_susdat_id: NS00057258
pubchem_cid: 9926826
smiles: O=S(=O)(O)C1=CC=CC2=CC=CC(NC=3C=CC=CC3C)=C21
inchi:
InChI=1/C17H15NO3S/c1-12-6-2-3-9-14(12)18-15-10-4-7-13-8-5-11-16(17(13)15)22(19,20)21/h2-11,18H,1H3,(H,19,20,21)


name: Deltamethrin
cas: 52918-63-5
chebiid: CHEBI:4388
chemspiderid: 37079
dtxsid: DTXSID8020381
formula: C22H19Br2N1O3
inchikey: OWZREIFADZCYQD-NSHGMRRFSA-N
norman_susdat_id: NS00009182
pubchem_cid: 40585
smiles: CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1
eea_notation: CAS_52918-63-5
inchi:
InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1


cas: 52927-74-9
dtxsid: DTXSID50967396
formula: C20H23N3O2
inchikey: QBYYWAACEVWMKS-UHFFFAOYSA-N
norman_susdat_id: NS00057169
pubchem_cid: 103704
smiles: N#CC(C#N)=C1CC2C3=CC(OC)=C(OC)C=C3CCN2CC1CC
name:
trans-(±)-(3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-ylidene)malononitrile

inchi:
InChI=1/C20H23N3O2/c1-4-13-12-23-6-5-14-7-19(24-2)20(25-3)9-17(14)18(23)8-16(13)15(10-21)11-22/h7,9,13,18H,4-6,8,12H2,1-3H3


name: (hydroxymethyl)triphenylphosphonium chloride
cas: 5293-83-4
dtxsid: DTXSID30967399
formula: C19H18OP
inchikey: VTXFLDLWTNQCAL-UHFFFAOYSA-M
norman_susdat_id: NS00044614
pubchem_cid: 3083895
smiles: [Cl-].OC[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3
inchi:
InChI=1/C19H18OP.ClH/c20-16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;/h1-15,20H,16H2;1H/q+1;/p-1


name: (chloromethyl)triphenylphosphonium chloride
cas: 5293-84-5
dtxsid: DTXSID80967400
formula: C19H17ClP
inchikey: SXYFAZGVNNYGJQ-UHFFFAOYSA-M
norman_susdat_id: NS00045360
pubchem_cid: 197823
smiles: [Cl-].ClC[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3
inchi:
InChI=1/C19H17ClP.ClH/c20-16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;/h1-15H,16H2;1H/q+1;/p-1


name: (3ß,4a,16a)-3,16,23-trihydroxyolean-12-en-28-oic acid
cas: 52936-64-8
dtxsid: DTXSID40967406
formula: C30H48O5
inchikey: FABOBEOYNMHSHB-UAWZMHPWSA-N
norman_susdat_id: NS00057172
pubchem_cid: 104361
smiles: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC1O
inchi:
InChI=1/C30H48O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)


name: 2-(1-Piperazinyl)-NÂ·(2,6-dimethylphenyl)acetamide (DMPIPA)
cas: 5294-61-1
chemspiderid: 1937956
formula: C14H21N3O1
inchikey: NJKRFQIWDJSYOK-UHFFFAOYSA-N
norman_susdat_id: NS00007185
pubchem_cid: 2608606
smiles: Cc1cccc(C)c1NC(=O)CN1CCNCC1
inchi:
InChI=1S/C14H21N3O/c1-11-4-3-5-12(2)14(11)16-13(18)10-17-8-6-15-7-9-17/h3-5,15H,6-10H2,1-2H3,(H,16,18)


name: 3-[2,4-bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-o-tolyl]phthalide
cas: 52941-80-7
dtxsid: DTXSID60886024
formula: C29H31Cl4N3O2
inchikey: LZWSYWIGDLCLBE-UHFFFAOYSA-N
norman_susdat_id: NS00058098
pubchem_cid: 103705
smiles: O=C1OC(C2=CC=C(C=C2N(C)C)N(C)C)(C3=CC=C(C=C3C)N(CC)CC)C=4C(Cl)=C(Cl)C(Cl)=C(Cl)C14
inchi:
InChI=1/C29H31Cl4N3O2/c1-8-36(9-2)18-11-12-19(16(3)14-18)29(20-13-10-17(34(4)5)15-21(20)35(6)7)23-22(28(37)38-29)24(30)26(32)27(33)25(23)31/h10-15H,8-9H2,1-7H3


name: N-(2-aminoethyl)-N'-[2-(4,5-dihydro-2-undecyl-1H-imidazol-1-yl)ethyl]ethylenediamine
cas: 52948-41-1
dtxsid: DTXSID70200994
formula: C20H43N5
inchikey: RWMGNSBXHBQLGU-UHFFFAOYSA-N
norman_susdat_id: NS00057173
pubchem_cid: 104363
smiles: N1=C(N(CC1)CCNCCNCCN)CCCCCCCCCCC
inchi:
InChI=1/C20H43N5/c1-2-3-4-5-6-7-8-9-10-11-20-24-17-19-25(20)18-16-23-15-14-22-13-12-21/h22-23H,2-19,21H2,1H3


name: (Perfluoro-9-methyldecyl)ethyl acrylate
cas: 52956-81-7
chemspiderid: 94219
dtxsid: DTXSID50200997
formula: C16H7F23O2
inchikey: SFACOKSPHOGYDO-UHFFFAOYSA-N
norman_susdat_id: NS00010995
pubchem_cid: 104367
smiles: C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)COC(C=C)=O
inchi:
InChI=1S/C16H7F23O2/c1-2-5(40)41-4-3-6(17,18)8(20,21)10(24,25)12(28,29)14(32,33)13(30,31)11(26,27)9(22,23)7(19,15(34,35)36)16(37,38)39/h2H,1,3-4H2


name: 2-(Perfluoro-11-methyldodecyl)ethyl propenoate
cas: 52956-82-8
chemspiderid: 94220
dtxsid: DTXSID10880456
formula: C18H7F27O2
inchikey: YVLOLDWQUHHGGU-UHFFFAOYSA-N
norman_susdat_id: NS00010999
pubchem_cid: 104368
inchi:
InChI=1S/C18H7F27O2/c1-2-5(46)47-4-3-6(19,20)8(22,23)10(26,27)12(30,31)14(34,35)16(38,39)15(36,37)13(32,33)11(28,29)9(24,25)7(21,17(40,41)42)18(43,44)45/h2H,1,3-4H2

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


name: 2,2',2'',2'''-(1,4-Dithiane-2,5-diylidenetetrakis(thio))tetrakisacetic acid
cas: 52959-43-0
chemspiderid: 94222
dtxsid: DTXSID70200999
formula: C12H16O8S6
inchikey: ZGLLJEKDAHITBE-UHFFFAOYSA-N
norman_susdat_id: NS00032625
pubchem_cid: 104370
smiles: OC(=O)CSC1(CSC(CS1)(SCC(=O)O)SCC(=O)O)SCC(=O)O
inchi:
InChI=1S/C12H16O8S6/c13-7(14)1-21-11(22-2-8(15)16)5-26-12(6-25-11,23-3-9(17)18)24-4-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)


cas: 5297-05-2
dtxsid: DTXSID80967440
formula: C35H54O11
inchikey: NTSBMKIZRSBFTA-UHFFFAOYSA-N
norman_susdat_id: NS00045350
pubchem_cid: 5255791
smiles: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(O)C(O)C7)C(O)C6)CCC5(C)C4CC(O)C23C
name:
3ß-[[2,6-dideoxy-4-O-(2,6-dideoxy-ß-D-ribo-hexopyranosyl)-ß-D-ribo-hexopyranosyl]oxy]-12ß,14-dihydroxy-5ß-card-20(22)-enolide

inchi:
InChI=1/C35H54O11/c1-17-31(40)25(36)14-30(43-17)46-32-18(2)44-29(15-26(32)37)45-21-7-9-33(3)20(12-21)5-6-23-24(33)13-27(38)34(4)22(8-10-35(23,34)41)19-11-28(39)42-16-19/h11,17-18,20-27,29-32,36-38,40-41H,5-10,12-16H2,1-4H3


cas: 5297-10-9
dtxsid: DTXSID40967441
formula: C41H66O14
inchikey: QYVJGQUFXQMOOE-UHFFFAOYSA-N
norman_susdat_id: NS00045351
pubchem_cid: 92217
name:
Cardanolide, 3-[(O-2,6-dideoxy-ß-d-ribo-hexopyranosyl-(1<U+2192>4)-O-2,6-dideoxy-ß-d-ribo-hexopyranosyl-(1<U+2192>4)-2,6-dideoxy-ß-d-ribo-hexopyranosyl)oxy]-12,14-dihydroxy-, (3ß,5ß,12ß)-

inchi:
InChI=1/C41H66O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h19-31,33-38,42-45,47-48H,6-18H2,1-5H3

smiles:
O=C1OCC(C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(O)C(O)C8)C(O)C7)C(O)C6)CCC5(C)C4CC(O)C23C


name: 6,7-Dihydro-5,8-dimethyl-dibenzo(b,j)(1,10)phenanthroline
cas: 5298-71-5
chemspiderid: 144916
dtxsid: DTXSID80201018
formula: C22H18N2
inchikey: RWOUETIZGZHNKY-UHFFFAOYSA-N
norman_susdat_id: NS00032632
pubchem_cid: 165304
smiles: Cc1c2CCc3c(nc4ccccc4c3C)c2nc2ccccc12
inchi:
InChI=1S/C22H18N2/c1-13-15-7-3-5-9-19(15)23-21-17(13)11-12-18-14(2)16-8-4-6-10-20(16)24-22(18)21/h3-10H,11-12H2,1-2H3


name: 4-oleoylmorpholine
cas: 5299-52-5
formula: C22H41NO2
inchikey: RZLQCNYCMRDLBA-KTKRTIGZSA-N
norman_susdat_id: NS00044660
pubchem_cid: 6437597
smiles: O=C(N1CCOCC1)CCCCCCCC=CCCCCCCCC
inchi:
InChI=1/C22H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(24)23-18-20-25-21-19-23/h9-10H,2-8,11-21H2,1H3


name: Tetrahydrocortisol
cas: 53-02-1
chebiid: CHEBI:28320
dtxsid: DTXSID601018917
formula: C21H34O5
inchikey: AODPIQQILQLWGS-GXBDJPPSSA-N
norman_susdat_id: NS00079117
smiles: C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23
inchi:
InChI=1/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-16,18,22-24,26H,3-11H2,1-2H3


name: Prednisone
cas: 53-03-2
chebiid: CHEBI:8382
chemspiderid: 5656
dtxsid: DTXSID4021185
formula: C21H26O5
inchikey: XOFYZVNMUHMLCC-ZPOLXVRWSA-N
norman_susdat_id: NS00007844
pubchem_cid: 5865
smiles: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
inchi:
InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1


name: Tetrahydrocortisone
cas: 53-05-4
chebiid: CHEBI:9901
dtxsid: DTXSID70878591
formula: C21H32O5
inchikey: SYGWGHVTLUBCEM-ZIZPXRJBSA-N
norman_susdat_id: NS00101165
smiles: CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C)O
inchi:
InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,18,22-23,26H,3-11H2,1-2H3/t12-,13-,14+,15+,18-,19+,20+,21+/m1/s1


name: Cortisone
cas: 53-06-5
chebiid: CHEBI:16962
chemspiderid: 193441
dtxsid: DTXSID5022857
formula: C21H28O5
inchikey: MFYSYFVPBJMHGN-ZPOLXVRWSA-N
norman_susdat_id: NS00010356
pubchem_cid: 222786
smiles: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C
inchi:
InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1


name: Estrone
cas: 53-16-7
chebiid: CHEBI:17263
chemspiderid: 5660
dtxsid: DTXSID4022367
formula: C18H22O2
inchikey: DNXHEGUUPJUMQT-CBZIJGRNSA-N
norman_susdat_id: NS00010299
pubchem_cid: 5870
smiles: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O
eea_notation: CAS_53-16-7
inchi:
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1


name: Bietaserpine
cas: 53-18-9
chebiid: CHEBI:125518
formula: C39H53N3O9
inchikey: WFTSRDISOMSAQC-ZNFOTRSXSA-N
norman_susdat_id: NS00041162
pubchem_cid: 20054848
smiles: O=C(OC1CC2CN3CCC=4C=5C=CC(OC)=CC5N(C4C3CC2C(C(=O)OC)C1OC)CCN(CC)CC)C6=CC(OC)=C(OC)C(OC)=C6
inchi:
InChI=1/C39H53N3O9/c1-9-40(10-2)15-16-42-29-20-25(45-3)11-12-26(29)27-13-14-41-22-24-19-33(37(49-7)34(39(44)50-8)28(24)21-30(41)35(27)42)51-38(43)23-17-31(46-4)36(48-6)32(18-23)47-5/h11-12,17-18,20,24,28,30,33-34,37H,9-10,13-16,19,21-22H2,1-8H3


name: Cocaine hydrochloride
cas: 53-21-4
chebiid: CHEBI:613010
formula: C17H21NO4.ClH
inchikey: PIQVDUKEQYOJNR-VZXSFKIWSA-N
norman_susdat_id: NS00078986
smiles: Cl.COC(=O)[C@H]1[C@H](C[C@@H]2CC[C@H]1N2C)OC(=O)c3ccccc3
inchi:
InChI=1/C17H21NO4.ClH/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11;/h3-7,12-15H,8-10H2,1-2H3;1H


name: Medibazine [INN:DCF]
cas: 53-31-6
chebiid: CHEBI:135607
chemspiderid: 28736
dtxsid: DTXSID70201042
formula: C25H26N2O2
inchikey: ORAUEDBBTFLQSK-UHFFFAOYSA-N
norman_susdat_id: NS00032712
pubchem_cid: 30974
smiles: C(N1CCN(CC1)C(c1ccccc1)c1ccccc1)c1cc2c(OCO2)cc1
inchi:
InChI=1S/C25H26N2O2/c1-3-7-21(8-4-1)25(22-9-5-2-6-10-22)27-15-13-26(14-16-27)18-20-11-12-23-24(17-20)29-19-28-23/h1-12,17,25H,13-16,18-19H2


name: Paramethasone
cas: 53-33-8
chebiid: CHEBI:7922
dtxsid: DTXSID3023421
formula: C22H29FO5
inchikey: MKPDWECBUAZOHP-AFYJWTTESA-N
norman_susdat_id: NS00041037
pubchem_cid: 5875
smiles: O=C1C=CC2(C(=C1)C(F)CC3C4CC(C)C(O)(C(=O)CO)C4(C)CC(O)C32)C
inchi:
InChI=1/C22H29FO5/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-24/h4-5,7,11,13-14,16-17,19,24,26,28H,6,8-10H2,1-3H3


name: Fluprednisolone
cas: 53-34-9
chemspiderid: 5665
dtxsid: DTXSID5046067
formula: C21H27F1O5
inchikey: MYYIMZRZXIQBGI-UHFFFAOYSA-N
norman_susdat_id: NS00040602
pubchem_cid: 5876
smiles: CC12CC(O)C3C(CC(F)C4=CC(=O)C=CC34C)C1CCC2(O)C(=O)CO
inchi:
InChI=1S/C21H27FO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,23,25,27H,4,6,8-10H2,1-2H3


name: 6beta-Hydroxycortisol
cas: 53-35-0
chebiid: CHEBI:139271
chemspiderid: 5254712
dtxsid: DTXSID80425873
formula: C21H30O6
inchikey: GNFTWPCIRXSCQF-UJXAPRPESA-N
norman_susdat_id: NS00015365
pubchem_cid: 6852390
smiles: CC12CCC(=O)C=C1C(CC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O)O
inchi:
InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t12-,13-,15+,16-,18+,19-,20-,21-/m0/s1


name: Methylprednisolone acetate
cas: 53-36-1
chebiid: CHEBI:6889
chemspiderid: 5666
dtxsid: DTXSID7023302
formula: C24H32O6
inchikey: PLBHSZGDDKCEHR-LFYFAGGJSA-N
norman_susdat_id: NS00014368
pubchem_cid: 446541
smiles: C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)C)O
inchi:
InChI=1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3/t13-,16-,17-,19-,21+,22-,23-,24-/m0/s1


name: Oxandrolone
cas: 53-39-4
chemspiderid: 5667
dtxsid: DTXSID8023399
formula: C19H30O3
inchikey: QSLJIVKCVHQPLV-UHFFFAOYSA-N
norman_susdat_id: NS00014351
pubchem_cid: 249098
smiles: C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)OC[C@]4(C)[C@H]3CC[C@]12C
inchi:
InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1


name: Androsterone
cas: 53-41-8
chebiid: CHEBI:16032
chemspiderid: 5668
dtxsid: DTXSID3036525
formula: C19H30O2
inchikey: QGXBDMJGAMFCBF-HLUDHZFRSA-N
norman_susdat_id: NS00010906
pubchem_cid: 5879
smiles: C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O
inchi:
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1


name: Dehydroepiandrosterone
cas: 53-43-0
chebiid: CHEBI:28689
chemspiderid: 5670
dtxsid: DTXSID4020379
formula: C19H28O2
inchikey: FMGSKLZLMKYGDP-USOAJAOKSA-N
norman_susdat_id: NS00000508
pubchem_cid: 5881
smiles: O=C3[C@]2(CC[C@@H]1[C@@]4(C(=C/C[C@H]1[C@@H]2CC3)C[C@@H](O)CC4)C)C
inchi:
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1


name: Methanthelinium bromide
cas: 53-46-3
chebiid: CHEBI:6818
formula: C21H26NO3.Br
inchikey: PQMWYJDJHJQZDE-UHFFFAOYSA-M
norman_susdat_id: NS00078846
smiles: [Br-].CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc3ccccc13
inchi:
InChI=1/C21H26NO3.BrH/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20;/h6-13,20H,4-5,14-15H2,1-3H3;1H/q+1;/p-1


name: NADPH
cas: 53-57-6
chebiid: CHEBI:16474
chemspiderid: 17215925
formula: C21H30N7O17P3
inchikey: ACFIXJIJDZMPPO-NNYOXOHSSA-N
norman_susdat_id: NS00015230
pubchem_cid: 5884
smiles: C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O
inchi:
InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1


name: Nadide phosphate
cas: 53-59-8
chebiid: CHEBI:44409
formula: C21H28N7O17P3
inchikey: XJLXINKUBYWONI-NNYOXOHSSA-N
norman_susdat_id: NS00078934
inchi:
InChI=1/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)

smiles:
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@H]([C@H](OP(=O)(O)O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O


name: Promazine hydrochloride
cas: 53-60-1
chebiid: CHEBI:8460
formula: C17H20N2S.ClH
inchikey: JIVSXRLRGOICGA-UHFFFAOYSA-N
norman_susdat_id: NS00078987
smiles: Cl.CN(C)CCCN1c2ccccc2Sc3ccccc13
inchi:
InChI=1/C17H20N2S.ClH/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19;/h3-6,8-11H,7,12-13H2,1-2H3;1H


name: Angiotensinamide
cas: 53-73-6
chebiid: CHEBI:135950
formula: C49H70N14O11
inchikey: JYPVVOOBQVVUQV-CGHBYZBKSA-N
norman_susdat_id: NS00041168
pubchem_cid: 10351092
inchi:
InChI=1/C49H70N14O11/c1-26(2)39(61-42(67)33(12-8-18-55-49(52)53)57-41(66)32(50)23-38(51)65)45(70)58-34(20-29-14-16-31(64)17-15-29)43(68)62-40(27(3)4)46(71)59-35(22-30-24-54-25-56-30)47(72)63-19-9-13-37(63)44(69)60-36(48(73)74)21-28-10-6-5-7-11-28/h5-7,10-11,14-17,24-27,32-37,39-40,64H,8-9,12-13,18-23,50H2,1-4H3,(H2,51,65)(H,54,56)(H,57,66)(H,58,70)(H,59,71)(H,60,69)(H,61,67)(H,62,68)(H,73,74)(H4,52,53,55)

smiles:
O=C(O)C(NC(=O)C1N(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CC(=O)N)CCCNC(=N)N)C(C)C)CC2=CC=C(O)C=C2)C(C)C)CC=3N=CNC3)CCC1)CC=4C=CC=CC4


name: 6-thioinosine 5'-monophosphate
cas: 53-83-8
formula: C10H13N4O7PS
inchikey: ZKRFOXLVOKTUTA-UHFFFAOYSA-N
norman_susdat_id: NS00041038
pubchem_cid: NA
smiles: O=P(O)(O)OCC1OC(N2C=NC=3C(S)=NC=NC32)C(O)C1O
inchi:
InChI=1/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)


name: Nadide
cas: 53-84-9
chemspiderid: 5681
dtxsid: DTXSID2045236
formula: C21H28N7O14P2
inchikey: BAWFJGJZGIEFAR-UHFFFAOYSA-N
norman_susdat_id: NS00008868
pubchem_cid: 4231851
smiles: NC(=O)c1ccc[n+](c1)C1OC(COP([O-])(=O)OP(O)(=O)OCC2OC(C(O)C2O)n2cnc3c(N)ncnc23)C(O)C1O
inchi:
InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)


name: Dichlororibobenzimidazole
cas: 53-85-0
dtxsid: DTXSID50967472
formula: C12H12Cl2N2O4
inchikey: XHSQDZXAVJRBMX-DDHJBXDOSA-N
norman_susdat_id: NS00069515
pubchem_cid: 5894
smiles: OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
inchi:
InChI=1S/C12H12Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(18)9(3-17)20-12/h1-2,4,9-12,17-19H,3H2/t9-,10-,11-,12-/m1/s1


name: Indomethacin
cas: 53-86-1
chebiid: CHEBI:49662
chemspiderid: 3584
dtxsid: DTXSID9020740
formula: C19H16Cl1N1O4
inchikey: CGIGDMFJXJATDK-UHFFFAOYSA-N
norman_susdat_id: NS00000217
pubchem_cid: 3715
smiles: COC1=CC2=C(C=C1)N(C(=O)C3=CC=C(Cl)C=C3)C(C)=C2CC(O)=O
inchi:
InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)


name: Benzpiperylon
cas: 53-89-4
chebiid: CHEBI:135469
chemspiderid: 88969
dtxsid: DTXSID90201044
formula: C22H25N3O1
inchikey: KMGARVOVYXNAOF-UHFFFAOYSA-N
norman_susdat_id: NS00032865
pubchem_cid: 98514
smiles: CN1CCC(CC1)n1[nH]c(c(Cc2ccccc2)c1=O)c1ccccc1
inchi:
InChI=1S/C22H25N3O/c1-24-14-12-19(13-15-24)25-22(26)20(16-17-8-4-2-5-9-17)21(23-25)18-10-6-3-7-11-18/h2-11,19,23H,12-16H2,1H3


name: 1-[4-(ß-D-glucopyranosyloxy)phenyl]ethan-1-one
cas: 530-14-3
chebiid: CHEBI:8199
formula: C14H18O7
inchikey: GOZCEKPKECLKNO-RKQHYHRCSA-N
norman_susdat_id: NS00042936
pubchem_cid: 92123
smiles: O=C(C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)C
inchi:
InChI=1/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3


name: Chloramphenicol palmitate
cas: 530-43-8
chebiid: CHEBI:3605
chemspiderid: 391613
dtxsid: DTXSID9048699
formula: C27H42Cl2N2O6
inchikey: PXKHGMGELZGJQE-ILBGXUMGSA-N
norman_susdat_id: NS00002811
pubchem_cid: 443382
smiles: CCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O
inchi:
InChI=1S/C27H42Cl2N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(32)37-20-23(30-27(34)26(28)29)25(33)21-16-18-22(19-17-21)31(35)36/h16-19,23,25-26,33H,2-15,20H2,1H3,(H,30,34)/t23-,25-/m1/s1


name: 2-Carboxyphenyl 2-(acetyloxy)benzoate
cas: 530-75-6
chebiid: CHEBI:94629
chemspiderid: 10292
dtxsid: DTXSID5074977
formula: C16H12O6
inchikey: DDSFKIFGAPZBSR-UHFFFAOYSA-N
norman_susdat_id: NS00015094
pubchem_cid: 10745
smiles: CC(=O)OC1=CC=CC=C1C(=O)OC2=CC=CC=C2C(=O)O
inchi:
InChI=1S/C16H12O6/c1-10(17)21-14-9-5-3-7-12(14)16(20)22-13-8-4-2-6-11(13)15(18)19/h2-9H,1H3,(H,18,19)


name: 9-cis Retinoic acid
cas: 5300-03-8
chebiid: CHEBI:50648
dtxsid: DTXSID6040404
formula: C20H28O2
inchikey: SHGAZHPCJJPHSC-ZVCIMWCZSA-N
norman_susdat_id: NS00070820
pubchem_cid: 449171
smiles: CC1=C(/C=C/C(C)=CC=CC(C)=CC(=O)O)C(C)(C)CCC1
inchi:
InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+


name: Salinomycin
cas: 53003-10-4
chebiid: CHEBI:80025
chemspiderid: 2342058
dtxsid: DTXSID4048486
formula: C42H70O11
inchikey: KQXDHUJYNAXLNZ-XQSDOZFQSA-N
norman_susdat_id: NS00007817
pubchem_cid: 3085092
inchi:
InChI=1S/C42H70O11/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47)/t23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37-,39-,40+,41-,42-/m0/s1

smiles:
CC[C@H]([C@H]1CC[C@H](C)[C@@H](O1)[C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]1O[C@@]2(O[C@@]3(CC[C@](C)(O3)[C@H]3CC[C@](O)(CC)[C@H](C)O3)[C@H](O)C=C2)[C@H](C)C[C@@H]1C)C(O)=O


cas: 53014-11-2
dtxsid: DTXSID60967509
formula: C33H35Cl2N4O4S
inchikey: QURZVYYMLRHGOA-UHFFFAOYSA-N
norman_susdat_id: NS00058166
pubchem_cid: NA
smiles: [Br-].O=C(NS(=O)(=O)CCCCN1C2=CC(Cl)=C(Cl)C=C2N(C1=CC=CC=3OC4=CC=C(C=C4[N+]3CC)C=5C=CC=CC5)CC)C
name:
2-[3-[1-[4-[(acetamido)sulphonyl]butyl]-5,6-dichloro-3-ethyl-1,3-dihydro-2H-benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-5-phenylbenzoxazolium bromide

inchi:
InChI=1/C33H34Cl2N4O4S.BrH/c1-4-37-28-21-26(34)27(35)22-29(28)39(18-9-10-19-44(41,42)36-23(3)40)32(37)14-11-15-33-38(5-2)30-20-25(16-17-31(30)43-33)24-12-7-6-8-13-24;/h6-8,11-17,20-22H,4-5,9-10,18-19H2,1-3H3;1H


cas: 53014-38-3
formula: C23H26O5
inchikey: GAIVGINVGXHEIA-ZAAJWPAISA-N
norman_susdat_id: NS00097205
smiles: CC[C@H](C)/C=C(C)/C=C/C1=CC2=CC(=O)[C@]3([C@@H](C2=CO1)[C@@H](C(=O)O3)C(=O)C)C
name:
(6aR,9R,9aR)-9-Acetyl-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadien-1-yl]-6a-methyl-9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione

inchi:
InChI=1S/C23H26O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19(25)23(5)21(18(16)12-27-17)20(15(4)24)22(26)28-23/h7-13,20-21H,6H2,1-5H3/b8-7+,14-9+/t13-,20-,21-,23-/m0/s1


name: Norelgestromin
cas: 53016-31-2
chemspiderid: 7843336
dtxsid: DTXSID9046788
formula: C21H29N1O2
inchikey: ISHXLNHNDMZNMC-VTKCIJPMSA-N
norman_susdat_id: NS00006288
pubchem_cid: 9568628
smiles: CC[C@]12CC[C@H]3[C@@H](CCC4=CC(CC[C@H]34)=NO)[C@@H]1CC[C@@]2(O)C#C
inchi:
InChI=1S/C21H29NO2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23-24H,3,5-12H2,1H3/b22-15+/t16-,17+,18+,19-,20-,21-/m0/s1


name: 3-ethyl-2-methylnaphtho[2,1-d]thiazolium toluene-p-sulphonate
cas: 53019-76-4
formula: C14H14NS.C7H7O3S
inchikey: ZHJSCTBAIQQVLN-UHFFFAOYSA-M
norman_susdat_id: NS00088768
smiles: CC[n+]1c(C)sc2c3ccccc3ccc12.Cc4ccc(cc4)S(=O)(=O)[O-]
inchi:
InChI=1/C14H14NS.C7H8O3S/c1-3-15-10(2)16-14-12-7-5-4-6-11(12)8-9-13(14)15;1-6-2-4-7(5-3-6)11(8,9)10/h4-9H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1


name: Disodium (Z,E)-(±)-4-(7-methoxy-3,7-dimethyloctylidene)-3-methylpent-2-ene-1,5-dioate
cas: 53023-59-9
formula: C17H28O5.2Na
inchikey: IWKNJYKHJUQZSN-UHFFFAOYSA-L
norman_susdat_id: NS00088769
smiles: COC(C)(C)CCCC(C)CC=C(C(=CC(=O)O[Na])C)C(=O)O[Na]
inchi:
InChI=1/C17H28O5.2Na/c1-12(7-6-10-17(3,4)22-5)8-9-14(16(20)21)13(2)11-15(18)19;;/h9,11-12H,6-8,10H2,1-5H3,(H,18,19)(H,20,21);;/q;2*+1/p-2


cas: 53026-27-0
formula: C60H116O9
norman_susdat_id: NS00101755
name:
Poly(oxy-1,2-ethanediyl), .alpha.-hydro-.omega.-hydroxy-, ether with D-glucitol (6:1), trioctadecanoate


name: Octadecanoic acid, dodecyl ester
cas: 5303-25-3
chemspiderid: 4489055
dtxsid: DTXSID2063765
formula: C27H18N2O3S1
inchikey: ZUFLXGKRKMOPFG-CPNJWEJPSA-N
norman_susdat_id: NS00013836
pubchem_cid: 5331905
smiles: CCOc1ccccc1C=C(C#N)c2scc(n2)C3=Cc4c(OC3=O)ccc5ccccc45
inchi:
InChI=1S/C27H18N2O3S/c1-2-31-24-10-6-4-8-18(24)13-19(15-28)26-29-23(16-33-26)22-14-21-20-9-5-3-7-17(20)11-12-25(21)32-27(22)30/h3-14,16H,2H2,1H3/b19-13+


name: Ibuterol
cas: 53034-85-8
formula: C20H31NO5
inchikey: WKHOPHIMYDJVSA-UHFFFAOYSA-N
norman_susdat_id: NS00058167
pubchem_cid: 68698
smiles: O=C(OC=1C=C(OC(=O)C(C)C)C=C(C1)C(O)CNC(C)(C)C)C(C)C
inchi:
InChI=1/C20H31NO5/c1-12(2)18(23)25-15-8-14(17(22)11-21-20(5,6)7)9-16(10-15)26-19(24)13(3)4/h8-10,12-13,17,21-22H,11H2,1-7H3


cas: 53034-92-7
dtxsid: DTXSID90967537
formula: C34H30N6O8
inchikey: DGVAZNMIYQGJJV-UHFFFAOYSA-N
norman_susdat_id: NS00058168
pubchem_cid: NA
name:
1,3-bis[3-[[[[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]oxy]carbonyl]amino]-p-tolyl]-1,3-diazetidine-2,4-dione

inchi:
InChI=1/C34H30N6O8/c1-17-7-9-25(15-27(17)35-31(43)47-37-23-11-19(3)29(41)20(4)12-23)39-33(45)40(34(39)46)26-10-8-18(2)28(16-26)36-32(44)48-38-24-13-21(5)30(42)22(6)14-24/h7-16H,1-6H3,(H,35,43)(H,36,44)

smiles:
O=C(ON=C1C=C(C(=O)C(=C1)C)C)NC2=CC(=CC=C2C)N3C(=O)N(C3=O)C4=CC=C(C(=C4)NC(=O)ON=C5C=C(C(=O)C(=C5)C)C)C


name: 5-oxo-L-proline, compound with dodecyl 3-hydroxy-L-tyrosinate (1:1)
cas: 53036-49-0
dtxsid: DTXSID70201082
formula: C21H35NO4
inchikey: QDUOSUWOCPXLMQ-ZZAUXRJKSA-N
norman_susdat_id: NS00057246
pubchem_cid: 6452762
smiles: O=C(O)C1NC(=O)CC1.O=C(OCCCCCCCCCCCC)C(N)CC1=CC=C(O)C(O)=C1
inchi:
InChI=1/C21H35NO4.C5H7NO3/c1-2-3-4-5-6-7-8-9-10-11-14-26-21(25)18(22)15-17-12-13-19(23)20(24)16-17;7-4-2-1-3(6-4)5(8)9/h12-13,16,18,23-24H,2-11,14-15,22H2,1H3;3H,1-2H2,(H,6,7)(H,8,9)


name: Austidiol
cas: 53043-28-0
chebiid: CHEBI:174211
dtxsid: DTXSID70201087
formula: C12H12O5
inchikey: QVMUHZHZYCDMAI-RYUDHWBXSA-N
norman_susdat_id: NS00097091
smiles: CC1=CC2=C(C(=O)[C@]([C@H](C2=CO1)O)(C)O)C=O
inchi:
InChI=1S/C12H12O5/c1-6-3-7-8(4-13)10(14)12(2,16)11(15)9(7)5-17-6/h3-5,11,15-16H,1-2H3/t11-,12-/m0/s1


name: 1-[2-[[4-[(2,6-dichloro-4-nitrophenyl)azo]phenyl]ethylamino]ethyl]-1,1-dimethylhydrazinium chloride
cas: 53048-62-7
formula: C18H24Cl2N6O2
inchikey: MLBVVWMPXHPGKJ-UHFFFAOYSA-M
norman_susdat_id: NS00058145
pubchem_cid: 104390
smiles: [Cl-].O=[N+]([O-])C1=CC(Cl)=C(N=NC2=CC=C(C=C2)N(CC)CC[N+](N)(C)C)C(Cl)=C1
inchi:
InChI=1/C18H23Cl2N6O2.ClH/c1-4-24(9-10-26(2,3)21)14-7-5-13(6-8-14)22-23-18-16(19)11-15(25(27)28)12-17(18)20;/h5-8,11-12H,4,9-10,21H2,1-3H3;1H/q+1;/p-1


cas: 53050-46-7
formula: C28H23N9O10S3
inchikey: UAMHCFKHQOHFEO-UHFFFAOYSA-K
norman_susdat_id: NS00056839
pubchem_cid: 135570856
name:
Trisodium 4-amino-3-[[4-[(2,4-diaminophenyl)azo]phenyl]azo]-5-hydroxy-6-[(4-sulphonatophenyl)azo]naphthalene-2,7-disulphonate

inchi:
InChI=1/C28H23N9O10S3.3Na/c29-15-1-10-21(20(30)13-15)35-32-16-2-4-17(5-3-16)33-36-26-22(49(42,43)44)11-14-12-23(50(45,46)47)27(28(38)24(14)25(26)31)37-34-18-6-8-19(9-7-18)48(39,40)41;;;/h1-13,38H,29-31H2,(H,39,40,41)(H,42,43,44)(H,45,46,47);;;/q;3*+1/p-3

smiles:
[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=C(O)C=3C(C=C2S(=O)(=O)[O-])=CC(=C(N=NC4=CC=C(N=NC5=CC=C(N)C=C5N)C=C4)C3N)S(=O)(=O)[O-])C=C1


name: (5Z,13E,15S)-11a,15-bis(1-ethoxyethoxy)-9a-hydroxyprosta-5,13-dien-1-oic acid
cas: 53053-56-8
formula: C28H50O7
inchikey: WLQQERQCJCWANE-SRILUVNOSA-N
norman_susdat_id: NS00058213
pubchem_cid: 6437019
smiles: O=C(O)CCCC=CCC1C(O)CC(OC(OCC)C)C1C=CC(OC(OCC)C)CCCCC
inchi:
InChI=1/C28H50O7/c1-6-9-12-15-23(34-21(4)32-7-2)18-19-25-24(16-13-10-11-14-17-28(30)31)26(29)20-27(25)35-22(5)33-8-3/h10,13,18-19,21-27,29H,6-9,11-12,14-17,20H2,1-5H3,(H,30,31)


name: 2,4,5-trichlorophenyl N-[N-[(1,1-dimethylethoxy)carbonyl]-L-alanyl]glycinate
cas: 53054-11-8
dtxsid: DTXSID70967550
formula: C16H19Cl3N2O5
inchikey: QTPKBIWTFSCUID-QMMMGPOBSA-N
norman_susdat_id: NS00057347
pubchem_cid: 104393
smiles: O=C(OC(C)(C)C)NC(C(=O)NCC(=O)OC1=CC(Cl)=C(Cl)C=C1Cl)C
inchi:
InChI=1/C16H19Cl3N2O5/c1-8(21-15(24)26-16(2,3)4)14(23)20-7-13(22)25-12-6-10(18)9(17)5-11(12)19/h5-6,8H,7H2,1-4H3,(H,20,23)(H,21,24)


name: 14-(p-isooctylphenoxy)-3,6,9,12-tetraoxatetradecan-1-ol
cas: 53061-21-5
dtxsid: DTXSID00967563
formula: C24H42O6
inchikey: IYOVNRHKIGBOOO-UHFFFAOYSA-N
norman_susdat_id: NS00056882
pubchem_cid: 104399
smiles: OCCOCCOCCOCCOCCOC1=CC=C(C=C1)CCCCCC(C)C
inchi:
InChI=1/C24H42O6/c1-22(2)6-4-3-5-7-23-8-10-24(11-9-23)30-21-20-29-19-18-28-17-16-27-15-14-26-13-12-25/h8-11,22,25H,3-7,12-21H2,1-2H3


name: Moxaprindine
cas: 53076-26-9
formula: C23H32N2O
inchikey: QQGGXAOUSKREAE-UHFFFAOYSA-N
norman_susdat_id: NS00089265
smiles: CCN(CC)CCCN(C1Cc2ccccc2C1OC)c3ccccc3
inchi:
InChI=1/C23H32N2O/c1-4-24(5-2)16-11-17-25(20-13-7-6-8-14-20)22-18-19-12-9-10-15-21(19)23(22)26-3/h6-10,12-15,22-23H,4-5,11,16-18H2,1-3H3


name: 4-(2-(6-Methoxy-2-naphthyl)-1-thioxoethyl)morpholine
cas: 53077-21-7
chemspiderid: 94256
dtxsid: DTXSID20201158
formula: C17H19N1O2S1
inchikey: ZUOMFDWEUYBZOW-UHFFFAOYSA-N
norman_susdat_id: NS00032648
pubchem_cid: 104407
smiles: COc1ccc2cc(CC(=S)N3CCOCC3)ccc2c1
inchi:
InChI=1S/C17H19NO2S/c1-19-16-5-4-14-10-13(2-3-15(14)12-16)11-17(21)18-6-8-20-9-7-18/h2-5,10,12H,6-9,11H2,1H3


name: Manganese distearate
cas: 530-82-6
formula: C18H36O2.1/2Mn
inchikey: SZINCDDYCOIOJQ-UHFFFAOYSA-L
norman_susdat_id: NS00082860
smiles: [Mn+2].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-]
inchi:
InChI=1/2C18H36O2.Mn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2


name: Dexindoprofen
cas: 53086-13-8
formula: C17H15NO3
inchikey: RJMIEHBSYVWVIN-NSHDSACASA-N
norman_susdat_id: NS00088820
smiles: C[C@H](C(=O)O)c1ccc(cc1)N2Cc3ccccc3C2=O
inchi:
InChI=1/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21)


name: 4,4'-methylenebisbenzenediazonium bis(tetrafluoroborate)
cas: 53091-46-6
dtxsid: DTXSID40201170
formula: C13H10N4
inchikey: GPVFQJGKMHMJIH-UHFFFAOYSA-N
norman_susdat_id: NS00058217
pubchem_cid: 11732010
smiles: N#[N+]C1=CC=C(C=C1)CC2=CC=C([N+]#N)C=C2.F[B-](F)(F)F.F[B-](F)(F)F
inchi:
InChI=1/C13H10N4.2BF4/c14-16-12-5-1-10(2-6-12)9-11-3-7-13(17-15)8-4-11;2*2-1(3,4)5/h1-8H,9H2;;/q+2;2*-1


name: (2E,4E)-(±)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid
cas: 53092-52-7
chebiid: CHEBI:91685
dtxsid: DTXSID10886034
formula: C16H28O3
inchikey: MNYBEULOKRVZKY-UHFFFAOYSA-N
norman_susdat_id: NS00057267
pubchem_cid: 4111
smiles: O=C(O)C=C(C=CCC(C)CCCC(OC)(C)C)C
inchi:
InChI=1/C16H28O3/c1-13(10-7-11-16(3,4)19-5)8-6-9-14(2)12-15(17)18/h6,9,12-13H,7-8,10-11H2,1-5H3,(H,17,18)


name: 18-carboxy-8,13-diethyl-3,7,12,17-tetramethyl-21H,23H-porphine-2-propionic acid
cas: 531-12-4
formula: C32H40N4O4
inchikey: WEBXLTRVGVQZQZ-UHFFFAOYSA-N
norman_susdat_id: NS00042980
pubchem_cid: 69005090
smiles: O=C(O)C=1C2=NC(=CC3=NC(=CC4=NC(=CC5=NC(=C2)C(=C5C)CCC(=O)O)C(=C4CC)C)C(=C3CC)C)C1C
inchi:
InChI=1/C32H32N4O4/c1-7-19-15(3)22-11-23-17(5)21(9-10-30(37)38)28(35-23)14-29-31(32(39)40)18(6)25(36-29)13-27-20(8-2)16(4)24(34-27)12-26(19)33-22/h11-14H,7-10H2,1-6H3,(H,37,38)(H,39,40)


name: 3,8,13,18-tetramethyl-21H,23H-porphine-2,7,12,17-tetrapropionic acid
cas: 531-14-6
dtxsid: DTXSID90883425
formula: C36H44N4O8
inchikey: NQBIKNWQKZFJFX-UHFFFAOYSA-N
norman_susdat_id: NS00043523
pubchem_cid: NA
smiles: O=C(O)CCC=1C=2N=C(C=C3N=C(C=C4N=C(C=C5N=C(C2)C(=C5CCC(=O)O)C)C(=C4CCC(=O)O)C)C(=C3CCC(=O)O)C)C1C
inchi:
InChI=1/C36H36N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)


name: Coniferin
cas: 531-29-3
chebiid: CHEBI:16220
formula: C16H22O8
inchikey: SFLMUHDGSQZDOW-FAOXUISGSA-N
norman_susdat_id: NS00097552
smiles: COC1=C(C=CC(=C1)/C=C/CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
inchi:
InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1


name: 3-amino-7-dimethylaminophenothiazin-5-ium chloride
cas: 531-53-3
chebiid: CHEBI:87637
dtxsid: DTXSID2040157
formula: C14H14N3S
inchikey: PGWTYMLATMNCCZ-UHFFFAOYSA-M
norman_susdat_id: NS00042981
pubchem_cid: NA
smiles: [Cl-].N=1C2=CC=C(N)C=C2[S+]=C3C=C(C=CC13)N(C)C
inchi:
InChI=1/C14H14N3S.ClH/c1-17(2)10-4-6-12-14(8-10)18-13-7-9(15)3-5-11(13)16-12;/h3-8H,15H2,1-2H3;1H/q+1;/p-1


name: 3-amino-7-methylaminophenothiazin-5-ium chloride
cas: 531-57-7
chebiid: CHEBI:87641
dtxsid: DTXSID2040159
formula: C13H12N3S
inchikey: OBKVLZKRUVYQNQ-UHFFFAOYSA-M
norman_susdat_id: NS00042998
pubchem_cid: NA
smiles: [Cl-].N=1C2=CC=C(N)C=C2[S+]=C3C=C(C=CC13)NC
inchi:
InChI=1/C13H12N3S.ClH/c1-15-9-3-5-11-13(7-9)17-12-6-8(14)2-4-10(12)16-11;/h2-7,15H,14H2,1H3;1H/q+1;/p-1


name: Cichoriin
cas: 531-58-8
chebiid: CHEBI:3693
chemspiderid: 390629
dtxsid: DTXSID50201181
formula: C15H16O9
inchikey: WNBCMONIPIJTSB-TVKJYDDYSA-N
norman_susdat_id: NS00094719
pubchem_cid: 442101
smiles: OC[C@H]1O[C@@H](OC2=C(O)C=C3C=CC(=O)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O
inchi:
InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1


name: Esculin
cas: 531-75-9
chebiid: CHEBI:4853
chemspiderid: 4444765
dtxsid: DTXSID7045318
formula: C15H16O9
inchikey: XHCADAYNFIFUHF-TVKJYDDYSA-N
norman_susdat_id: NS00009922
pubchem_cid: 5281417
smiles: OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O
inchi:
InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1


name: [1,1'-Biphenyl]-4,4'-diamine, N,N'-diphenyl-
cas: 531-91-9
chemspiderid: 61577
dtxsid: DTXSID0060197
formula: C24H20N2
inchikey: FDRNXKXKFNHNCA-UHFFFAOYSA-N
norman_susdat_id: NS00032676
pubchem_cid: 68280
smiles: N(c1ccccc1)c1ccc(cc1)c1ccc(Nc2ccccc2)cc1
inchi:
InChI=1S/C24H20N2/c1-3-7-21(8-4-1)25-23-15-11-19(12-16-23)20-13-17-24(18-14-20)26-22-9-5-2-6-10-22/h1-18,25-26H


name: N-(2-((4-((Dimethylamino)sulphonyl)-2-nitrophenyl)thio)phenyl)formamide
cas: 53106-13-1
chemspiderid: 2250
dtxsid: DTXSID60201192
formula: C15H15N3O5S2
inchikey: KWISCMZQXDJACS-UHFFFAOYSA-N
norman_susdat_id: NS00032655
pubchem_cid: 104414
smiles: CN(C)S(=O)(=O)c1cc(c(Sc2c(NC=O)cccc2)cc1)[N+](=O)[O-]
inchi:
InChI=1S/C15H15N3O5S2/c1-17(2)25(22,23)11-7-8-15(13(9-11)18(20)21)24-14-6-4-3-5-12(14)16-10-19/h3-10H,1-2H3,(H,16,19)


name: 5-(3,5-di-sec-butylcyclopent-1-enyl)-5-hydroxy-3-oxovaleric acid
cas: 53109-18-5
chebiid: CHEBI:171925
dtxsid: DTXSID60967640
formula: C18H30O4
inchikey: MQETZQLZTJUQHR-UHFFFAOYSA-N
norman_susdat_id: NS00057269
pubchem_cid: 103739
smiles: O=C(O)CC(=O)CC(O)C1=CC(CC1C(C)CC)C(C)CC
inchi:
InChI=1/C18H30O4/c1-5-11(3)13-7-15(12(4)6-2)16(8-13)17(20)9-14(19)10-18(21)22/h8,11-13,15,17,20H,5-7,9-10H2,1-4H3,(H,21,22)


name: 3-(1h-imidazol-4-ylmethyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione
cas: 53109-32-3
chebiid: CHEBI:90039
dtxsid: DTXSID60866301
formula: C11H14N4O2
inchikey: NAKUGCPAQTUSBE-IUCAKERBSA-N
norman_susdat_id: NS00069934
pubchem_cid: 449094
smiles: O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@@H]12
inchi:
InChI=1S/C11H14N4O2/c16-10-9-2-1-3-15(9)11(17)8(14-10)4-7-5-12-6-13-7/h5-6,8-9H,1-4H2,(H,12,13)(H,14,16)/t8-,9-/m0/s1


name: (Z)-1-[bis(4-fluorophenyl)methyl]-4-(cinnamyl)piperazine hydrochloride
cas: 53114-47-9
formula: C26H26F2N2.xClH
inchikey: NFKPPSNTQMFDIW-ZULQGGHCSA-N
norman_susdat_id: NS00088596
smiles: Cl.Fc1ccc(cc1)C(N2CCN(C\C=C/c3ccccc3)CC2)c4ccc(F)cc4
inchi:
InChI=1/C26H26F2N2.ClH/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21;/h1-15,26H,16-20H2;1H


name: (E,Z)-3,13-Octadecadien-1-ol acetate
cas: 53120-26-6
chemspiderid: 4515627
dtxsid: DTXSID7035301
formula: C20H36O2
inchikey: VVJPJXKHBZNADP-ZSTZHTMOSA-N
norman_susdat_id: NS00032656
pubchem_cid: 5363259
smiles: CCCC/C=CCCCCCCCC/C=C/CCOC(=O)C
inchi:
InChI=1S/C20H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h6-7,16-17H,3-5,8-15,18-19H2,1-2H3/b7-6-,17-16+


cas: 53122-42-2
chemspiderid: NA
dtxsid: DTXSID70880457
formula: C37H27F38N3O3S2
inchikey: KOTYYFRBCSIWOF-UHFFFAOYSA-N
norman_susdat_id: NS00019115
pubchem_cid: 85470765
name:
1,3-Bis(2-(perfluoro-7-methyloctyl)-1-ethylsulfanyl)propan-2-yl {4-methyl-3-[(2-methylaziridine-1-carbonyl)amino]phenyl}carbamate

inchi:
InChI=1S/C37H27F38N3O3S2/c1-13-3-4-15(9-17(13)77-18(79)78-10-14(78)2)76-19(80)81-16(11-82-7-5-20(38,39)24(44,45)28(52,53)32(60,61)30(56,57)26(48,49)22(42,34(64,65)66)35(67,68)69)12-83-8-6-21(40,41)25(46,47)29(54,55)33(62,63)31(58,59)27(50,51)23(43,36(70,71)72)37(73,74)75/h3-4,9,14,16H,5-8,10-12H2,1-2H3,(H,76,80)(H,77,79)

smiles:
CC1CN1C(=O)NC1=CC(NC(=O)OC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)=CC=C1C


name: 9,10-dihydro-9,10-dioxoanthracenedisulphonic acid
cas: 53123-81-2
formula: C14H8O8S2
inchikey: PTKWYSNDTXDBIZ-UHFFFAOYSA-N
norman_susdat_id: NS00057348
pubchem_cid: 13710653
smiles: O=C1C=2C=CC=CC2C(=O)C=3C1=CC=C(C3S(=O)(=O)O)S(=O)(=O)O
inchi:
InChI=1/C14H8O8S2/c15-12-7-3-1-2-4-8(7)13(16)11-9(12)5-6-10(23(17,18)19)14(11)24(20,21)22/h1-6H,(H,17,18,19)(H,20,21,22)


name: Sirolimus
cas: 53123-88-9
chebiid: CHEBI:91355
chemspiderid: 10482078
dtxsid: DTXSID5023582
formula: C51H79N1O13
inchikey: QFJCIRLUMZQUOT-UHFFFAOYSA-N
norman_susdat_id: NS00008180
pubchem_cid: 5040
inchi:
InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3

smiles:
COC1CC(CC(C)C2CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C(C)C(CC3CCC(C)C(O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)OC)CCC1O


name: Satratoxin G
cas: 53126-63-9
chemspiderid: 10204342
dtxsid: DTXSID50891844
formula: C29H36O10
inchikey: GTONGKBINDTWOM-QXMOYCCXSA-N
norman_susdat_id: NS00094916
pubchem_cid: 6437354
smiles: CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C/C=CC(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O
inchi:
InChI=1S/C29H36O10/c1-16-7-9-26-14-34-23(32)22-28(39-22)10-11-35-27(17(2)30,24(28)33)8-5-4-6-21(31)38-18-13-20(37-19(26)12-16)29(15-36-29)25(18,26)3/h4-6,8,12,17-20,22,24,30,33H,7,9-11,13-15H2,1-3H3/b6-4-,8-5+


name: Satratoxin H
cas: 53126-64-0
chemspiderid: 16736977
dtxsid: DTXSID10891845
formula: C29H36O9
inchikey: MUACSCLQRGEGOE-PQGPUMQGSA-N
norman_susdat_id: NS00011686
pubchem_cid: 20055491
inchi:
InChI=1S/C29H36O9/c1-17-7-10-27-15-34-24(32)13-19-8-11-35-28(18(2)30,25(19)33)9-5-4-6-23(31)38-20-14-22(37-21(27)12-17)29(16-36-29)26(20,27)3/h4-6,9,12-13,18,20-22,25,30,33H,7-8,10-11,14-16H2,1-3H3/b6-4-,9-5+,19-13+/t18-,20+,21+,22+,25+,26+,27+,28+,29+/m0/s1

smiles:
CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C/4CCO[C@]([C@@H]4O)(/C=C/C=CC(=O)O[C@H]5[C@]3([C@@]6(CO6)[C@@H](C5)O2)C)[C@H](C)O


name: N-(1,5-Dihydro-3-methyl-5-thioxo-4H-1,2,4-triazol-4-yl)sulphanilicacid
cas: 53131-82-1
chemspiderid: 2299145
dtxsid: DTXSID00201217
formula: C9H10N4O3S2
inchikey: JBIWGBFDOSSLHQ-UHFFFAOYSA-N
norman_susdat_id: NS00032659
pubchem_cid: 3034732
smiles: Cc1n[nH]c(=S)n1Nc1ccc(cc1)S(=O)(=O)O
inchi:
InChI=1S/C9H10N4O3S2/c1-6-10-11-9(17)13(6)12-7-2-4-8(5-3-7)18(14,15)16/h2-5,12H,1H3,(H,11,17)(H,14,15,16)


cas: 53132-01-7
dtxsid: DTXSID30967657
formula: C31H34N6O4
inchikey: DRVDEOONJSBAPO-UHFFFAOYSA-N
norman_susdat_id: NS00057310
pubchem_cid: NA
smiles: [Br-].N#CC1=CC=C2C(=C1)N(C(=CC=CC3N(C4=CC(C#N)=CC=C4[NH+]3CC)CCOC(=O)C)N2CC)CCOC(=O)C
name:
3-[2-(acetoxy)ethyl]-2-[3-[3-[2-(acetoxy)ethyl]-5-cyano-1-ethyl-1,3-dihydro-2H-benzimidazol-2-ylidene]-1-propenyl]-5-cyano-1-ethyl-1H-benzimidazolium bromide

inchi:
InChI=1/C31H34N6O4.BrH/c1-5-34-26-12-10-24(20-32)18-28(26)36(14-16-40-22(3)38)30(34)8-7-9-31-35(6-2)27-13-11-25(21-33)19-29(27)37(31)15-17-41-23(4)39;/h7-13,18-19,30H,5-6,14-17H2,1-4H3;1H


name: Cyclohexane-1,4-diylbismethylene bis(2-ethylhexanoate)
cas: 53148-32-6
formula: C24H44O4
inchikey: WZCWEBVKSPNNNN-UHFFFAOYSA-N
norman_susdat_id: NS00057312
pubchem_cid: 103744
smiles: O=C(OCC1CCC(COC(=O)C(CC)CCCC)CC1)C(CC)CCCC
inchi:
InChI=1/C24H44O4/c1-5-9-11-21(7-3)23(25)27-17-19-13-15-20(16-14-19)18-28-24(26)22(8-4)12-10-6-2/h19-22H,5-18H2,1-4H3


name: 4-[(4-chloro-2-methylphenyl)azo]-N-(3-chlorophenyl)-3-hydroxynaphthalene-2-carboxamide
cas: 53151-01-2
formula: C24H17Cl2N3O2
inchikey: QBXIINPDMOXVKS-UHFFFAOYSA-N
norman_susdat_id: NS00056932
pubchem_cid: 104418
smiles: O=C(NC=1C=CC=C(Cl)C1)C2=CC=3C=CC=CC3C(N=NC4=CC=C(Cl)C=C4C)=C2O
inchi:
InChI=1/C24H17Cl2N3O2/c1-14-11-17(26)9-10-21(14)28-29-22-19-8-3-2-5-15(19)12-20(23(22)30)24(31)27-18-7-4-6-16(25)13-18/h2-13,30H,1H3,(H,27,31)


name: 1H-Isoindol-3-amine, 1-(2-amino-4-imino-5(4H)-thiazolylidene)-
cas: 53151-84-1
chemspiderid: 21161529
dtxsid: DTXSID9068829
formula: C11H9N5S1
inchikey: PWNSYKFZCBUUTH-UHFFFAOYSA-N
norman_susdat_id: NS00032664
pubchem_cid: 54211973
smiles: NC1=NC(=N)S/C/1=C1/N=C(N)c2ccccc12
inchi:
InChI=1S/C11H9N5S/c12-9-6-4-2-1-3-5(6)7(15-9)8-10(13)16-11(14)17-8/h1-4H,(H2,12,15)(H3,13,14,16)/b8-7+


name: Buprenorphine hydrochloride
cas: 53152-21-9
chebiid: CHEBI:652822
dtxsid: DTXSID2048905
formula: C29H42ClNO4
inchikey: UAIXRPCCYXNJMQ-RZIPZOSSSA-N
norman_susdat_id: NS00076239
inchi:
InChI=1S/C29H41NO4.ClH/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28;/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3;1H/t20-,21-,24-,26+,27-,28+,29-;/m1./s1

smiles:
Cl.[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]11CC[C@@]2(OC)[C@]([H])(C1)C(C)(O)C(C)(C)C


name: 3-hydroxy-2,2-bis(hydroxymethyl)propyl docosanoate
cas: 53161-46-9
dtxsid: DTXSID10886039
formula: C27H54O5
inchikey: ZKIVRAADAKTRIO-UHFFFAOYSA-N
norman_susdat_id: NS00056933
pubchem_cid: 104420
smiles: O=C(OCC(CO)(CO)CO)CCCCCCCCCCCCCCCCCCCCC
inchi:
InChI=1/C27H54O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)32-25-27(22-28,23-29)24-30/h28-30H,2-25H2,1H3


name: Acemetacin
cas: 53164-05-9
chebiid: CHEBI:31162
chemspiderid: 1904
dtxsid: DTXSID7022540
formula: C21H18Cl1N1O6
inchikey: FSQKKOOTNAMONP-UHFFFAOYSA-N
norman_susdat_id: NS00000533
pubchem_cid: 1981
smiles: Clc1ccc(cc1)C(=O)n3c2ccc(OC)cc2c(c3C)CC(=O)OCC(=O)O
inchi:
InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25)


name: 3-benzyl-2-[3-[3-benzyl-3H-benzoxazol-2-ylidene]prop-1-enyl]benzoxazolium bromide
cas: 53167-78-5
dtxsid: DTXSID00967689
formula: C31H25N2O2
inchikey: RYESWUOSHWMOBG-UHFFFAOYSA-M
norman_susdat_id: NS00058302
pubchem_cid: NA
smiles: [Br-].O1C=2C=CC=CC2N(C1=CC=CC=3OC=4C=CC=CC4[N+]3CC=5C=CC=CC5)CC=6C=CC=CC6
inchi:
InChI=1/C31H25N2O2.BrH/c1-3-12-24(13-4-1)22-32-26-16-7-9-18-28(26)34-30(32)20-11-21-31-33(23-25-14-5-2-6-15-25)27-17-8-10-19-29(27)35-31;/h1-21H,22-23H2;1H/q+1;/p-1


name: Didocosylamine
cas: 53171-44-1
chemspiderid: 94268
dtxsid: DTXSID00201237
formula: C44H91N1
inchikey: QUISWUAUMRRNFA-UHFFFAOYSA-N
norman_susdat_id: NS00032668
pubchem_cid: 104422
smiles: CCCCCCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCCCCCC
inchi:
InChI=1S/C44H91N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45H,3-44H2,1-2H3


name: Nisoxetine
cas: 53179-07-0
chebiid: CHEBI:73410
chemspiderid: 4344
dtxsid: DTXSID0045175
formula: C17H21N1O2
inchikey: ITJNARMNRKSWTA-UHFFFAOYSA-N
norman_susdat_id: NS00002148
pubchem_cid: 4500
smiles: CNCCC(Oc1ccccc1OC)c1ccccc1
inchi:
InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3


name: Loperamide
cas: 53179-11-6
chebiid: CHEBI:6532
chemspiderid: 3818
dtxsid: DTXSID6045165
formula: C29H33Cl1N2O2
inchikey: RDOIQAHITMMDAJ-UHFFFAOYSA-N
norman_susdat_id: NS00002516
pubchem_cid: 3955
smiles: CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1
inchi:
InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3


name: 1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea dihydrochloride
cas: 5318-76-3
formula: C19H20N6O.2ClH
inchikey: MLRXMTYSQKIKAK-UHFFFAOYSA-N
norman_susdat_id: NS00081449
smiles: Cl.Cl.O=C(Nc1cccc(c1)C2=NCCN2)Nc3cccc(c3)C4=NCCN4
inchi:
InChI=1/C19H20N6O.2ClH/c26-19(24-15-5-1-3-13(11-15)17-20-7-8-21-17)25-16-6-2-4-14(12-16)18-22-9-10-23-18;;/h1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26);2*1H


name: [2-hydroxy-3-[(1-oxohexadecyl)oxy]propyl] hydrogen 2,3-diacetoxysuccinate
cas: 53183-57-6
dtxsid: DTXSID00967700
formula: C27H46O11
inchikey: GZLVZMUTEZRBOV-UHFFFAOYSA-N
norman_susdat_id: NS00058303
pubchem_cid: 103750
smiles: O=C(OC(C(=O)O)C(OC(=O)C)C(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCC)C
inchi:
InChI=1/C27H46O11/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(31)35-18-22(30)19-36-27(34)25(38-21(3)29)24(26(32)33)37-20(2)28/h22,24-25,30H,4-19H2,1-3H3,(H,32,33)


name: Isopropylidenedi-p-phenylenebis[bis[(3-ethyl-3-oxetanyl)methyl]phosphine]
cas: 53184-75-1
dtxsid: DTXSID3068835
formula: C39H58O10P2
inchikey: PUAGNYNQTTXELE-UHFFFAOYSA-N
norman_susdat_id: NS00056935
pubchem_cid: 104426
smiles: O(C1=CC=C(C=C1)C(C2=CC=C(OP(OCC3(COC3)CC)OCC4(COC4)CC)C=C2)(C)C)P(OCC5(COC5)CC)OCC6(COC6)CC
inchi:
InChI=1/C39H58O10P2/c1-7-36(19-40-20-36)27-44-50(45-28-37(8-2)21-41-22-37)48-33-15-11-31(12-16-33)35(5,6)32-13-17-34(18-14-32)49-51(46-29-38(9-3)23-42-24-38)47-30-39(10-4)25-43-26-39/h11-18H,7-10,19-30H2,1-6H3


name: 1,3-Di-6-quinolylurea
cas: 532-05-8
chemspiderid: 61578
dtxsid: DTXSID60201253
formula: C19H14N4O1
inchikey: MJNIRKGFUIUCQO-UHFFFAOYSA-N
norman_susdat_id: NS00032678
pubchem_cid: 68281
smiles: O=C(Nc1cc2cccnc2cc1)Nc1cc2cccnc2cc1
inchi:
InChI=1S/C19H14N4O/c24-19(22-15-5-7-17-13(11-15)3-1-9-20-17)23-16-6-8-18-14(12-16)4-2-10-21-18/h1-12H,(H2,22,23,24)


name: 4-allyl-2-methoxyphenyl cinnamate
cas: 532-08-1
formula: C19H18O3
inchikey: SJKFNIODBSUYID-ACCUITESSA-N
norman_susdat_id: NS00042968
pubchem_cid: 5355899
smiles: O=C(OC1=CC=C(C=C1OC)CC=C)C=CC=2C=CC=CC2
inchi:
InChI=1/C19H18O3/c1-3-7-16-10-12-17(18(14-16)21-2)22-19(20)13-11-15-8-5-4-6-9-15/h3-6,8-14H,1,7H2,2H3


name: Thiamine nitrate
cas: 532-43-4
formula: C12H17N4OS.NO3
inchikey: UIERGBJEBXXIGO-UHFFFAOYSA-N
norman_susdat_id: NS00080123
smiles: Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.[O-][N+](=O)[O-]
inchi:
InChI=1/C12H17N4OS.NO3/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;2-1(3)4/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);/q+1;-1


name: 3-(dimethylamino)-1,2-dimethylpropyl p-aminobenzoate monohydrochloride
cas: 532-62-7
formula: C14H22N2O2.ClH
inchikey: ZGKJESGFAPAQKB-UHFFFAOYSA-N
norman_susdat_id: NS00080130
smiles: Cl.CC(CN(C)C)C(C)OC(=O)c1ccc(N)cc1
inchi:
InChI=1/C14H22N2O2.ClH/c1-10(9-16(3)4)11(2)18-14(17)12-5-7-13(15)8-6-12;/h5-8,10-11H,9,15H2,1-4H3;1H


name: [2-(benzoyloxy)propyl]cyclohexylammonium chloride
cas: 532-76-3
formula: C16H23NO2.ClH
inchikey: MTFCPNHRBINLRQ-UHFFFAOYSA-N
norman_susdat_id: NS00079863
smiles: [Cl-].CC(C[NH2+]C1CCCCC1)OC(=O)c2ccccc2
inchi:
InChI=1/C16H23NO2.ClH/c1-13(12-17-15-10-6-3-7-11-15)19-16(18)14-8-4-2-5-9-14;/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3;1H


name: Hexylcaine
cas: 532-77-4
chebiid: CHEBI:34791
chemspiderid: 10315
dtxsid: DTXSID1047863
formula: C16H23N1O2
inchikey: DKLKMKYDWHYZTD-UHFFFAOYSA-N
norman_susdat_id: NS00006142
pubchem_cid: 10770
smiles: CC(CNC1CCCCC1)OC(=O)c1ccccc1
inchi:
InChI=1S/C16H23NO2/c1-13(12-17-15-10-6-3-7-11-15)19-16(18)14-8-4-2-5-9-14/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3


name: 4-(5-Methyl-1-methylene-4-hexenyl)-1-(4-methylpent-3-enyl)cyclohexene
cas: 532-87-6
chemspiderid: 91936
dtxsid: DTXSID0052172
formula: C20H32
inchikey: GJYJYFHBOBUTBY-UHFFFAOYSA-N
norman_susdat_id: NS00012075
pubchem_cid: 101750
smiles: CC(C)=CCCC(=C)C1CCC(=CC1)CCC=C(C)C
inchi:
InChI=1S/C20H32/c1-16(2)8-6-10-18(5)20-14-12-19(13-15-20)11-7-9-17(3)4/h8-9,12,20H,5-7,10-11,13-15H2,1-4H3


name: Benzoic acid, 4-hydroxy-, 1,1'-(1,4-phenylene) ester
cas: 53201-62-0
chemspiderid: 9210666
formula: C20H14O6
inchikey: WDNYOQDNYCWKPU-UHFFFAOYSA-N
norman_susdat_id: NS00005454
pubchem_cid: 11035492
smiles: Oc1ccc(cc1)C(=O)Oc1ccc(OC(=O)c2ccc(O)cc2)cc1
inchi:
InChI=1S/C20H14O6/c21-15-5-1-13(2-6-15)19(23)25-17-9-11-18(12-10-17)26-20(24)14-3-7-16(22)8-4-14/h1-12,21-22H


name: 2-ethylhexyl 5,5-dibutyl-12-ethyl-9-oxo-10-oxa-4,6-dithia-5-stannahexadecanoate
cas: 53202-61-2
dtxsid: DTXSID80886041
formula: C30H60O4S2Sn
inchikey: RFPITRAFRHNSRB-UHFFFAOYSA-L
norman_susdat_id: NS00057406
pubchem_cid: NA
smiles: O=C(OCC(CC)CCCC)CCS[Sn](SCCC(=O)OCC(CC)CCCC)(CCCC)CCCC
inchi:
InChI=1/2C11H22O2S.2C4H9.Sn/c2*1-3-5-6-10(4-2)9-13-11(12)7-8-14;2*1-3-4-2;/h2*10,14H,3-9H2,1-2H3;2*1,3-4H2,2H3;/q;;;;+2/p-2/rC30H60O4S2Sn/c1-7-13-17-27(11-5)25-33-29(31)19-21-35-37(23-15-9-3,24-16-10-4)36-22-20-30(32)34-26-28(12-6)18-14-8-2/h27-28H,7-26H2,1-6H3


name: Oleic acid, compound with dioctadecylamine (1:1)
cas: 53214-30-5
formula: C36H75N.C18H34O2
inchikey: QVERUPVHTFLVID-SVMKZPJVSA-N
norman_susdat_id: NS00088798
smiles: CCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCC.CCCCCCCC\C=C/CCCCCCCC(=O)O
inchi:
InChI=1/C36H75N.C18H34O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h37H,3-36H2,1-2H3;9-10H,2-8,11-17H2,1H3,(H,19,20)


name: Ditridecyl peroxydicarbonate
cas: 53220-21-6
dtxsid: DTXSID10967756
formula: C28H54O6
inchikey: TUXIOAHIBIEZAG-UHFFFAOYSA-N
norman_susdat_id: NS00056410
pubchem_cid: 104446
smiles: O=C(OOC(=O)OCCCCCCCCCCCCC)OCCCCCCCCCCCCC
inchi:
InChI=1/C28H54O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-31-27(29)33-34-28(30)32-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3


name: Peroxydicarbonic acid, C,C'-ditetradecyl ester
cas: 53220-22-7
chemspiderid: 94293
dtxsid: DTXSID8068838
formula: C30H58O6
inchikey: CSKKAINPUYTTRW-UHFFFAOYSA-N
norman_susdat_id: NS00001145
pubchem_cid: 104447
smiles: CCCCCCCCCCCCCCOC(=O)OOC(=O)OCCCCCCCCCCCCCC
inchi:
InChI=1S/C30H58O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-29(31)35-36-30(32)34-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3


name: 5alpha-androst-1-en-3
cas: 5323-27-3
dtxsid: DTXSID60627737
formula: C19H30O2
inchikey: RZFGPAMUAXASRE-YSZCXEEOSA-N
norman_susdat_id: NS00072770
pubchem_cid: 11300765
smiles: C[C@]12C=C[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
inchi:
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12-17,20-21H,3-6,8,10-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1


name: Sodium (R)-12-hydroxyoleate
cas: 5323-95-5
formula: C18H34O3.Na
inchikey: IJRHDFLHUATAOS-DPMBMXLASA-M
norman_susdat_id: NS00081471
smiles: [Na+].CCCCCC[C@@H](O)C\C=C/CCCCCCCC(=O)[O-]
inchi:
InChI=1/C18H34O3.Na/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);/q;+1/p-1


name: Mefloquine
cas: 53230-10-7
chebiid: CHEBI:63681
chemspiderid: 3906
dtxsid: DTXSID4037168
formula: C17H16F6N2O1
inchikey: XEEQGYMUWCZPDN-UHFFFAOYSA-N
norman_susdat_id: NS00005035
pubchem_cid: 4046
smiles: OC(C1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F
inchi:
InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2


name: Pinaverium bromide
cas: 53251-94-8
dtxsid: DTXSID2048614
formula: C26H41BrNO4
inchikey: IKGXLCMLVINENI-UHFFFAOYSA-M
norman_susdat_id: NS00056412
pubchem_cid: 40703
smiles: [Br-].BrC=1C=C(OC)C(OC)=CC1C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2
inchi:
InChI=1/C26H41BrNO4.BrH/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27;/h15,17,19,21-22H,5-14,16,18H2,1-4H3;1H/q+1;/p-1


name: Cifenline
cas: 53267-01-9
chemspiderid: 2645
dtxsid: DTXSID9022819
formula: C18H18N2
inchikey: IPOBOOXFSRWSHL-UHFFFAOYNA-N
norman_susdat_id: NS00032698
pubchem_cid: NA
smiles: C1C(C2=NCCN2)C1(c1ccccc1)c1ccccc1
inchi:
InChI=1S/C18H18N2/c1-3-7-14(8-4-1)18(15-9-5-2-6-10-15)13-16(18)17-19-11-12-20-17/h1-10,16H,11-13H2,(H,19,20)/t16-/m0/s1


name: 11ß,21-dihydroxypregna-4,17(20)-dien-3-one 21-acetate
cas: 5327-59-3
formula: C23H32O4
inchikey: SUFJHQFIKDZJAJ-VQHCNBGJSA-N
norman_susdat_id: NS00045936
pubchem_cid: 5354213
smiles: O=C(OCC=C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C)C
inchi:
InChI=1/C23H32O4/c1-14(24)27-11-9-15-5-7-19-18-6-4-16-12-17(25)8-10-22(16,2)21(18)20(26)13-23(15,19)3/h9,12,18-21,26H,4-8,10-11,13H2,1-3H3


name: 6-O-(2,3,4,6-tetra-O-acetyl-ß-D-glucopyranosyl)-D-glucose 2,3,4,5-tetraacetate
cas: 53270-74-9
dtxsid: DTXSID70967853
formula: C28H38O19
inchikey: NGOPFJZOLWDVPH-KHVMGGNZSA-N
norman_susdat_id: NS00056414
pubchem_cid: 104455
smiles: O=CC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)COC1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C
inchi:
InChI=1/C28H38O19/c1-12(30)38-10-22-25(44-17(6)35)26(45-18(7)36)27(46-19(8)37)28(47-22)39-11-21(41-14(3)32)24(43-16(5)34)23(42-15(4)33)20(9-29)40-13(2)31/h9,20-28H,10-11H2,1-8H3


name: Prontoglucal
cas: 53274-53-6
chemspiderid: 16735836
formula: C12H18N2O7S1
inchikey: RMCYKIOWPVOBJX-RMPHRYRLSA-N
norman_susdat_id: NS00011891
pubchem_cid: 16122563
smiles: c1cc(ccc1N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)S(=O)(=O)N
inchi:
InChI=1S/C12H18N2O7S/c13-22(19,20)7-3-1-6(2-4-7)14-12-11(18)10(17)9(16)8(5-15)21-12/h1-4,8-12,14-18H,5H2,(H2,13,19,20)/t8-,9-,10+,11-,12-/m1/s1


name: 3,5,7,9,9-Pentachloro-2,2,3,4,4,5,6,6,7,8,8,9-dodecafluorononanoic acid
cas: 53281-25-7
chemspiderid: NA
dtxsid: DTXSID60881352
formula: C9H1Cl5F12O2
inchikey: JWSKHORSAVUYNT-UHFFFAOYSA-N
norman_susdat_id: NS00019116
pubchem_cid: NA
smiles: OC(=O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)Cl
inchi:
InChI=1S/C9HCl5F12O2/c10-3(17,2(15,16)1(27)28)6(20,21)4(11,18)7(22,23)5(12,19)8(24,25)9(13,14)26/h(H,27,28)


name: 3,5,7,9,11,11-Hexachloro-2,2,3,4,4,5,6,6,7,8,8,9,10,10,11-pentadecafluoroundecanoic acid
cas: 53281-37-1
chemspiderid: NA
dtxsid: DTXSID00881356
formula: C11H1Cl6F15O2
inchikey: RRGASYCLEKMGFM-UHFFFAOYSA-N
norman_susdat_id: NS00019117
pubchem_cid: NA
smiles: OC(=O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)Cl
inchi:
InChI=1S/C11HCl6F15O2/c12-3(20,2(18,19)1(33)34)7(24,25)4(13,21)8(26,27)5(14,22)9(28,29)6(15,23)10(30,31)11(16,17)32/h(H,33,34)


name: (E,E)-[3-methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)penta-2,4-dienyl]triphenylphosphonium chloride
cas: 53282-28-3
formula: C33H38P.Cl
inchikey: CWNBBYCRJLETKC-IUKQBHTCSA-M
norman_susdat_id: NS00090041
smiles: [Cl-].C\C(=C/C[P+](c1ccccc1)(c2ccccc2)c3ccccc3)\C=C\C4=C(C)CCCC4(C)C
inchi:
InChI=1/C33H38P.ClH/c1-27(22-23-32-28(2)15-14-25-33(32,3)4)24-26-34(29-16-8-5-9-17-29,30-18-10-6-11-19-30)31-20-12-7-13-21-31;/h5-13,16-24H,14-15,25-26H2,1-4H3;1H/q+1;/p-1


name: Sodium [(7-hydroxy-4-methyl-2-oxo-2H-1-benzopyran-6-yl)oxy]acetate
cas: 53285-61-3
formula: C12H10O6.Na
inchikey: UTRDATDGJKWVBG-UHFFFAOYSA-M
norman_susdat_id: NS00090006
smiles: [Na+].CC1=CC(=O)Oc2cc(O)c(OCC(=O)[O-])cc12
inchi:
InChI=1/C12H10O6.Na/c1-6-2-12(16)18-9-4-8(13)10(3-7(6)9)17-5-11(14)15;/h2-4,13H,5H2,1H3,(H,14,15);/q;+1/p-1


name: 4,4'-propane-2,2-diylbis(2-nitrophenol)
cas: 5329-21-5
chemspiderid: 190706
dtxsid: DTXSID40277355
formula: C15H14N2O6
inchikey: LISYARSNTHASDG-UHFFFAOYSA-N
norman_susdat_id: NS00009368
pubchem_cid: 219958
smiles: CC(C)(c1ccc(O)c(c1)[N+]([O-])=O)c1ccc(O)c(c1)[N+]([O-])=O
inchi:
InChI=1S/C15H14N2O6/c1-15(2,9-3-5-13(18)11(7-9)16(20)21)10-4-6-14(19)12(8-10)17(22)23/h3-8,18-19H,1-2H3


name: CPG-52852
cas: 532959-63-0
dtxsid: DTXSID20201416
formula: C17H23N5O2S
inchikey: YZOQZEXYFLXNKA-UHFFFAOYSA-N
norman_susdat_id: NS00072277
smiles: CCc1nc2c(N)nc3ccccc3c2n1CCCCNS(C)(=O)=O
inchi:
InChI=1S/C17H23N5O2S/c1-3-14-21-15-16(12-8-4-5-9-13(12)20-17(15)18)22(14)11-7-6-10-19-25(2,23)24/h4-5,8-9,19H,3,6-7,10-11H2,1-2H3,(H2,18,20)


cas: 533-22-2
formula: C16H16N4O
inchikey: HPLUMRXCPMTSQW-UHFFFAOYSA-N
norman_susdat_id: NS00042970
pubchem_cid: 254253
smiles: O=S(=O)(O)CCO.N=C(N)C1=CC=C(C=C1)C=CC2=CC=C(C=C2O)C(=N)N
name:
2-hydroxyethanesulphonic acid, compound with 4-[2-(4-amidinophenyl)vinyl]-3-hydroxybenzenecarboxamidine (2:1)

inchi:
InChI=1/C16H16N4O.C2H6O4S/c17-15(18)12-5-2-10(3-6-12)1-4-11-7-8-13(16(19)20)9-14(11)21;3-1-2-7(4,5)6/h1-9,21H,(H3,17,18)(H3,19,20);3H,1-2H2,(H,4,5,6)


name: N,N-diethyl-N'-(6-methoxy-4-methyl-8-quinolyl)hexane-1,6-diamine dihydrochloride
cas: 5330-29-0
dtxsid: DTXSID80967884
formula: C21H33N3O
inchikey: AFMFKGVIHLNIEO-UHFFFAOYSA-N
norman_susdat_id: NS00045938
pubchem_cid: 42548
smiles: Cl.Cl.N=1C=CC(=C2C=C(OC)C=C(NCCCCCCN(CC)CC)C12)C
inchi:
InChI=1/C21H33N3O.2ClH/c1-5-24(6-2)14-10-8-7-9-12-22-20-16-18(25-4)15-19-17(3)11-13-23-21(19)20;;/h11,13,15-16,22H,5-10,12,14H2,1-4H3;2*1H


name: 7H-benzimidazo[2,1-a]benzo[3,4][2]benzothiopyrano[7,8,1-def]isoquinolin-7-one
cas: 53304-32-8
dtxsid: DTXSID2068840
formula: C24H12N2OS
inchikey: ILJFZTTYWNIYPS-UHFFFAOYSA-N
norman_susdat_id: NS00059904
pubchem_cid: 104461
smiles: O=C1C2=CC=C3C=4C=CC=CC4SC=5C=CC(C6=NC=7C=CC=CC7N16)=C2C53
inchi:
InChI=1/C24H12N2OS/c27-24-16-10-9-14-13-5-1-4-8-19(13)28-20-12-11-15(21(16)22(14)20)23-25-17-6-2-3-7-18(17)26(23)24/h1-12H


name: 8H-benzimidazo[2,1-a]thioxanthene[2,1,9-def]isoquinolin-8-one
cas: 53304-33-9
dtxsid: DTXSID7068841
formula: C24H12N2OS
inchikey: JJPFKJSNRLSDKT-UHFFFAOYSA-N
norman_susdat_id: NS00060944
pubchem_cid: 104462
smiles: O=C1C2=CC=C3SC=4C=CC=CC4C=5C=CC(C6=NC=7C=CC=CC7N16)=C2C35
inchi:
InChI=1/C24H12N2OS/c27-24-16-11-12-20-22-14(13-5-1-4-8-19(13)28-20)9-10-15(21(16)22)23-25-17-6-2-3-7-18(17)26(23)24/h1-12H


name: 4,11-diamino-2-(2,3-diphenylpropyl)-1H-naphth(2,3-f]isoindole-1,3,5,10(2H)-tetrone
cas: 53304-43-1
dtxsid: DTXSID20886045
formula: C31H23N3O4
inchikey: XJZVJDLFBCQWIK-UHFFFAOYSA-N
norman_susdat_id: NS00059342
pubchem_cid: 103770
smiles: O=C1C=2C=CC=CC2C(=O)C=3C(N)=C4C(=O)N(C(=O)C4=C(N)C13)CC(C=5C=CC=CC5)CC=6C=CC=CC6
inchi:
InChI=1/C31H23N3O4/c32-26-22-23(29(36)21-14-8-7-13-20(21)28(22)35)27(33)25-24(26)30(37)34(31(25)38)16-19(18-11-5-2-6-12-18)15-17-9-3-1-4-10-17/h1-14,19H,15-16,32-33H2


name: p-[(4-amino-2,5-xylyl)azo]benzenesulphonic acid
cas: 53305-44-5
formula: C14H15N3O3S
inchikey: NYYPWMILHLXKDH-UHFFFAOYSA-N
norman_susdat_id: NS00059343
pubchem_cid: 104463
smiles: O=S(=O)(O)C1=CC=C(N=NC=2C(=CC(N)=CC2C)C)C=C1
inchi:
InChI=1/C14H15N3O3S/c1-9-7-11(15)8-10(2)14(9)17-16-12-3-5-13(6-4-12)21(18,19)20/h3-8H,15H2,1-2H3,(H,18,19,20)


name: Bis(2-propylheptyl) phthalate
cas: 53306-54-0
chemspiderid: 83367
dtxsid: DTXSID5052173
formula: C28H46O4
inchikey: MTYUOIVEVPTXFX-UHFFFAOYSA-N
norman_susdat_id: NS00008091
pubchem_cid: 92344
smiles: CCCCCC(CCC)COC(=O)c1ccccc1C(=O)OCC(CCC)CCCCC
inchi:
InChI=1S/C28H46O4/c1-5-9-11-17-23(15-7-3)21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-24(16-8-4)18-12-10-6-2/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3


name: 3,4-bis(4-methoxyphenyl)hexan-3-ol
cas: 5331-23-7
dtxsid: DTXSID40967901
formula: C20H26O3
inchikey: SVTHZCYFDSJXPQ-UHFFFAOYSA-N
norman_susdat_id: NS00044689
pubchem_cid: 94771
smiles: OC(C1=CC=C(OC)C=C1)(CC)C(C2=CC=C(OC)C=C2)CC
inchi:
InChI=1/C20H26O3/c1-5-19(15-7-11-17(22-3)12-8-15)20(21,6-2)16-9-13-18(23-4)14-10-16/h7-14,19,21H,5-6H2,1-4H3


name: Cefrotil
cas: 5331-58-8
chemspiderid: 61946
formula: C20H22N4O4S1
inchikey: QFTZCQVZVRVDTD-DNVCBOLYSA-N
norman_susdat_id: NS00011592
pubchem_cid: 68692
smiles: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)Cc3ccc(cc3)C4=NCCCN4)SC1)C(=O)O
inchi:
InChI=1S/C20H22N4O4S/c1-11-10-29-19-15(18(26)24(19)16(11)20(27)28)23-14(25)9-12-3-5-13(6-4-12)17-21-7-2-8-22-17/h3-6,15,19H,2,7-10H2,1H3,(H,21,22)(H,23,25)(H,27,28)/t15-,19-/m1/s1


name: Sodium docosanoate
cas: 5331-77-1
formula: C22H44O2.Na
inchikey: CVYDEWKUJFCYJO-UHFFFAOYSA-M
norman_susdat_id: NS00081075
smiles: [Na+].CCCCCCCCCCCCCCCCCCCCCC(=O)[O-]
inchi:
InChI=1/C22H44O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;/h2-21H2,1H3,(H,23,24);/q;+1/p-1


cas: 53317-61-6
dtxsid: DTXSID10895782
norman_susdat_id: NS00075861
name:
1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-, polymer with 1,3-diisocyanatomethylbenzene and 2,2'-oxybis[ethanol]


name: Sodium hydrogen 3-aminonaphthalene-2,7-disulphonate
cas: 5332-41-2
formula: C10H9NO6S2.Na
inchikey: SBRWTQONIUBBNF-UHFFFAOYSA-L
norman_susdat_id: NS00081076
smiles: [Na+].Nc1cc2ccc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-]
inchi:
InChI=1/C10H9NO6S2.Na/c11-9-4-6-1-2-8(18(12,13)14)3-7(6)5-10(9)19(15,16)17;/h1-5H,11H2,(H,12,13,14)(H,15,16,17);/q;+1/p-2


name: N-[[5-(dimethylamino)-1-naphthyl]sulphonyl]-L-alanine, compound with cyclohexylamine (1:1)
cas: 53332-27-7
dtxsid: DTXSID30201482
formula: C15H18N2O4S
inchikey: CZUBQNQWSOLSJH-PPHPATTJSA-N
norman_susdat_id: NS00059828
pubchem_cid: 629477
smiles: O=C(O)C(NS(=O)(=O)C1=CC=CC=2C1=CC=CC2N(C)C)C.NC1CCCCC1
inchi:
InChI=1/C15H18N2O4S.C6H13N/c1-10(15(18)19)16-22(20,21)14-9-5-6-11-12(14)7-4-8-13(11)17(2)3;7-6-4-2-1-3-5-6/h4-10,16H,1-3H3,(H,18,19);6H,1-5,7H2


name: N-[[5-(dimethylamino)-1-naphthyl]sulphonyl]L-serine, compound with cyclohexylamine (1:1)
cas: 53332-28-8
formula: C15H18N2O5S.C6H13N
inchikey: NEVMXASXEDTEQO-YDALLXLXSA-N
norman_susdat_id: NS00090523
smiles: CN(C)c1cccc2c(cccc12)S(=O)(=O)N[C@@H](CO)C(=O)O.NC3CCCCC3
inchi:
InChI=1/C15H18N2O5S.C6H13N/c1-17(2)13-7-3-6-11-10(13)5-4-8-14(11)23(21,22)16-12(9-18)15(19)20;7-6-4-2-1-3-5-6/h3-8,12,16,18H,9H2,1-2H3,(H,19,20);6H,1-5,7H2


name: N-[[5-(dimethylamino)-1-naphthyl]sulphonyl]-L-methionine, compound with cyclohexylamine (1:1)
cas: 53332-30-2
formula: C17H22N2O4S2.C6H13N
inchikey: JVYRCTROPFAGGR-UQKRIMTDSA-N
norman_susdat_id: NS00090058
smiles: CSCC[C@H](NS(=O)(=O)c1cccc2c(cccc12)N(C)C)C(=O)O.NC3CCCCC3
inchi:
InChI=1/C17H22N2O4S2.C6H13N/c1-19(2)15-8-4-7-13-12(15)6-5-9-16(13)25(22,23)18-14(17(20)21)10-11-24-3;7-6-4-2-1-3-5-6/h4-9,14,18H,10-11H2,1-3H3,(H,20,21);6H,1-5,7H2


cas: 53332-87-9
formula: C29H35Cl4N4O6S2
inchikey: DBMJQEHWZMGJTQ-UHFFFAOYSA-O
norman_susdat_id: NS00090014
smiles: OS(=O)(=O)CCCCN3c4cc(Cl)c(Cl)cc4[NH+](CC)C3C=CC=C2N(CC)c1cc(Cl)c(Cl)cc1N2CCCCS(O)(=O)=O
name:
5,6-dichloro-2-[3-[5,6-dichloro-1-ethyl-1,3-dihydro-3-(4-sulphobutyl)-2H-benzimidazol-2-ylidene]-1-propenyl]-1-ethyl-3-(4-sulphobutyl)-1H-benzimidazolium

inchi:
InChI=1/C29H36Cl4N4O6S2/c1-3-34-24-16-20(30)22(32)18-26(24)36(12-5-7-14-44(38,39)40)28(34)10-9-11-29-35(4-2)25-17-21(31)23(33)19-27(25)37(29)13-6-8-15-45(41,42)43/h9-11,16-19,28H,3-8,12-15H2,1-2H3,(H,38,39,40)(H,41,42,43)/p+1


name: Cyclohexyl 2-isobutyl phthalate
cas: 5334-09-8
chemspiderid: 71578
dtxsid: DTXSID4063793
formula: C18H24O4
inchikey: ACVHLWLOORYJEE-UHFFFAOYSA-N
norman_susdat_id: NS00015580
pubchem_cid: 79253
smiles: CC(C)COC(=O)C1=CC=CC=C1C(=O)OC2CCCCC2
inchi:
InChI=1S/C18H24O4/c1-13(2)12-21-17(19)15-10-6-7-11-16(15)18(20)22-14-8-4-3-5-9-14/h6-7,10-11,13-14H,3-5,8-9,12H2,1-2H3


name: 5-amino-9-(diethylamino)benzo[a]phenoxazin-7-ium perchlorate
cas: 53340-16-2
chebiid: CHEBI:52164
formula: C20H20N3O.ClO4
inchikey: PXAWBBITGJLNFP-UHFFFAOYSA-M
norman_susdat_id: NS00089757
smiles: CCN(CC)c1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1.[O-]Cl(=O)(=O)=O
inchi:
InChI=1/C20H20N3O.ClHO4/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17;2-1(3,4)5/h5-12H,3-4,21H2,1-2H3;(H,2,3,4,5)/q+1;/p-1


name: 2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-1,3-dimethyl-1H-benzimidazole trichlorozincate
cas: 53350-83-7
formula: C22H24N3O2.Cl3Zn
inchikey: DYQABTKJBUEGLG-UHFFFAOYSA-K
norman_susdat_id: NS00090015
smiles: CCN(CC)c1ccc2C=C(C3N(C)c4ccccc4N3C)C(=O)Oc2c1.Cl[Zn-](Cl)Cl
inchi:
InChI=1/C22H25N3O2.3ClH.Zn/c1-5-25(6-2)16-12-11-15-13-17(22(26)27-20(15)14-16)21-23(3)18-9-7-8-10-19(18)24(21)4;;;;/h7-14,21H,5-6H2,1-4H3;3*1H;/q;;;;+2/p-3/rC22H25N3O2.Cl3Zn/c1-5-25(6-2)16-12-11-15-13-17(22(26)27-20(15)14-16)21-23(3)18-9-7-8-10-19(18)24(21)4;1-4(2)3/h7-14,21H,5-6H2,1-4H3;/q;-1


name: Durantoside II
cas: 533526-66-2
chemspiderid: 6443018
formula: C27H34O14
inchikey: DVQVHBAATHWQAS-OALRNCSFSA-N
norman_susdat_id: NS00093961
pubchem_cid: 4947060
smiles:
C[C@@]1([C@H](C[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)OC)O


name: N-(benzyloxycarbonyl)-L-leucine, compound with dicyclohexylamine (1:1)
cas: 53363-87-4
formula: C14H19NO4.C12H23N
inchikey: FOULZFSGIVQTHX-YDALLXLXSA-N
norman_susdat_id: NS00090059
smiles: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)O.C2CCC(CC2)NC3CCCCC3
inchi:
InChI=1/C14H19NO4.C12H23N/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17);11-13H,1-10H2


name: Decyl isooctyl phthalate
cas: 53363-96-5
chemspiderid: 94318
dtxsid: DTXSID30201528
formula: C26H42O4
inchikey: GMPAVBYNZCOKOX-UHFFFAOYSA-N
norman_susdat_id: NS00032731
pubchem_cid: 104473
smiles: CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C
inchi:
InChI=1S/C26H42O4/c1-4-5-6-7-8-9-10-15-20-29-25(27)23-18-13-14-19-24(23)26(28)30-21-16-11-12-17-22(2)3/h13-14,18-19,22H,4-12,15-17,20-21H2,1-3H3


name: N-[[5-(dimethylamino)-1-naphthyl]sulphonyl]-L-isoleucine, compound with cyclohexylamine (1:1)
cas: 53369-40-7
formula: C18H24N2O4S.C6H13N
inchikey: YSWPFEXUKBSNGY-YYEGJJRBSA-N
norman_susdat_id: NS00090549
smiles: CCC(C)[C@H](NS(=O)(=O)c1cccc2c(cccc12)N(C)C)C(=O)O.NC3CCCCC3
inchi:
InChI=1/C18H24N2O4S.C6H13N/c1-5-12(2)17(18(21)22)19-25(23,24)16-11-7-8-13-14(16)9-6-10-15(13)20(3)4;7-6-4-2-1-3-5-6/h6-12,17,19H,5H2,1-4H3,(H,21,22);6H,1-5,7H2


name: Boric acid, tri-o-chlorophenyl ester
cas: 5337-60-0
chemspiderid: 20138
dtxsid: DTXSID40201534
formula: C18H12B1Cl3O3
inchikey: JNEZJAAADKQBBD-UHFFFAOYSA-N
norman_susdat_id: NS00032739
pubchem_cid: 21427
smiles: Clc1ccccc1OB(Oc1ccccc1Cl)Oc1ccccc1Cl
inchi:
InChI=1S/C18H12BCl3O3/c20-13-7-1-4-10-16(13)23-19(24-17-11-5-2-8-14(17)21)25-18-12-6-3-9-15(18)22/h1-12H


name: Disilver(1+) 3,3'-methylenebisnaphthalene-2-sulphonate
cas: 53370-43-7
formula: C21H16O6S2.2Ag
inchikey: BROSRFATIJCNNM-UHFFFAOYSA-L
norman_susdat_id: NS00090550
smiles: [Ag+].[Ag+].[O-]S(=O)(=O)c1cc2ccccc2cc1Cc3cc4ccccc4cc3S(=O)(=O)[O-]
inchi:
InChI=1/C21H16O6S2.2Ag/c22-28(23,24)20-12-16-7-3-1-5-14(16)9-18(20)11-19-10-15-6-2-4-8-17(15)13-21(19)29(25,26)27;;/h1-10,12-13H,11H2,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2


name: Butyl 5-sulphamoyl-o-anisate
cas: 53371-99-6
chemspiderid: 94325
dtxsid: DTXSID80201538
formula: C12H17N1O5S1
inchikey: OJHOGRODYNCEGX-UHFFFAOYSA-N
norman_susdat_id: NS00032737
pubchem_cid: 104480
smiles: CCCCOC(=O)c1c(OC)ccc(c1)S(=O)(=O)N
inchi:
InChI=1S/C12H17NO5S/c1-3-4-7-18-12(14)10-8-9(19(13,15)16)5-6-11(10)17-2/h5-6,8H,3-4,7H2,1-2H3,(H2,13,15,16)


name: 2-methoxy-4-nitrophenyl 5-oxo-L-prolinate
cas: 53375-50-1
dtxsid: DTXSID70968022
formula: C12H13N2O6
inchikey: ZKPBFAPKUAHRCU-QMMMGPOBSA-N
norman_susdat_id: NS00059859
pubchem_cid: 21117859
smiles: O=C(OC1=CC=C(C=C1OC)[N+](=O)[O-])C2NC(=O)CC2
inchi:
InChI=1/C12H12N2O6/c1-19-10-6-7(14(17)18)2-4-9(10)20-12(16)8-3-5-11(15)13-8/h2,4,6,8H,3,5H2,1H3,(H,13,15)


name: Dimethyl 4,4'-(1,2-ethanediylbis(oxy))bis(3-chlorobenzoate)
cas: 53384-42-2
chemspiderid: 94327
dtxsid: DTXSID50201545
formula: C18H16Cl2O6
inchikey: MMRCXPIWRDKMHH-UHFFFAOYSA-N
norman_susdat_id: NS00032741
pubchem_cid: 104482
smiles: COC(=O)c1cc(Cl)c(OCCOc2c(Cl)cc(cc2)C(=O)OC)cc1
inchi:
InChI=1S/C18H16Cl2O6/c1-23-17(21)11-3-5-15(13(19)9-11)25-7-8-26-16-6-4-12(10-14(16)20)18(22)24-2/h3-6,9-10H,7-8H2,1-2H3


name: Erteberel
cas: 533884-09-2
dtxsid: DTXSID70201547
formula: C18H18O3
inchikey: XIESSJVMWNJCGZ-VKJFTORMSA-N
norman_susdat_id: NS00070542
pubchem_cid: 10286159
smiles: Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CCC[C@@H]32)cc1
inchi:
InChI=1S/C18H18O3/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(20)8-9-17(16)21-18/h4-10,14-15,18-20H,1-3H2/t14-,15+,18+/m1/s1


name: 3,3-Bis(4-(dimethylamino)phenyl)phthalide
cas: 5339-80-0
chemspiderid: 71605
dtxsid: DTXSID60201556
formula: C24H24N2O2
inchikey: QUINKWASVQHVID-UHFFFAOYSA-N
norman_susdat_id: NS00032745
pubchem_cid: 79281
smiles: CN(C)c1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)N(C)C
inchi:
InChI=1S/C24H24N2O2/c1-25(2)19-13-9-17(10-14-19)24(18-11-15-20(16-12-18)26(3)4)22-8-6-5-7-21(22)23(27)28-24/h5-16H,1-4H3


name: Disodium carboxylatemethanide
cas: 534-12-3
formula: C2H3O2.Na.Na
inchikey: JQGWFDYYHHXUKB-UHFFFAOYSA-M
norman_susdat_id: NS00080167
smiles: [Na]CC(=O)O[Na]
inchi:
InChI=1/C2H3O2.2Na/c1-2(3)4;;/h1H2,(H,3,4);;/q;;+1/p-1/rC2H3NaO2.Na/c3-1-2(4)5;/h1H2,(H,4,5);/q;+1/p-1


cas: 534-61-2
formula: C16H18O9
inchikey: CWVRJTMFETXNAD-UHFFFAOYSA-N
norman_susdat_id: NS00080142
smiles: OC1CC(O)(CC(OC(=O)C=Cc2ccc(O)c(O)c2)C1O)C(=O)O
name:
[1S-(1a,3ß,4ß,5a)]-3-[[3-(3,4-dihydroxyphenyl)-1-oxoallyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid

inchi:
InChI=1/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)


name: 1-(4-ammonio-2-methylpyrimidin-5-yl)-3-(2-hydroxyethyl)-2-methylpyridinium dibromide
cas: 534-64-5
dtxsid: DTXSID80968058
formula: C13H17N4O
inchikey: HSKZJOLRIRIARM-UHFFFAOYSA-M
norman_susdat_id: NS00043014
pubchem_cid: NA
smiles: [Br-].[Br-].OCCC=1C=CC=[N+](C=2C=NC(=NC2[NH3+])C)C1C
inchi:
InChI=1/C13H17N4O.2BrH/c1-9-11(5-7-18)4-3-6-17(9)12-8-15-10(2)16-13(12)14;;/h3-4,6,8,18H,5,7H2,1-2H3,(H2,14,15,16);2*1H/q+1;;/p-1


name: D-arabino-hexosulose bis(phenylhydrazone)
cas: 534-97-4
formula: C18H22N4O4
inchikey: BZVNQJMWJJOFFB-UHFFFAOYSA-N
norman_susdat_id: NS00042573
pubchem_cid: 6399158
smiles: OCC(O)C(O)C(O)C(=NNC=1C=CC=CC1)C=NNC=2C=CC=CC2
inchi:
InChI=1/C18H22N4O4/c23-12-16(24)18(26)17(25)15(22-21-14-9-5-2-6-10-14)11-19-20-13-7-3-1-4-8-13/h1-11,16-18,20-21,23-26H,12H2


name: Pyridofylline
cas: 53403-97-7
dtxsid: DTXSID90201569
formula: C9H12N4O6S
inchikey: WXFJHNDXYIDTAF-UHFFFAOYSA-N
norman_susdat_id: NS00061015
pubchem_cid: 71729
smiles: O=C1C2=C(N=CN2CCOS(=O)(=O)O)N(C(=O)N1C)C.OC=1C(=NC=C(C1CO)CO)C
inchi:
InChI=1/C9H12N4O6S.C8H11NO3/c1-11-7-6(8(14)12(2)9(11)15)13(5-10-7)3-4-19-20(16,17)18;1-5-8(12)7(4-11)6(3-10)2-9-5/h5H,3-4H2,1-2H3,(H,16,17,18);2,10-12H,3-4H2,1H3


name: Silvex, isooctyl (2-ethyl-4-methylpentyl) ester
cas: 53404-10-7
chemspiderid: 37227
dtxsid: DTXSID8058401
formula: C17H23Cl3O3
inchikey: FHZWKJQPDFHFTI-UHFFFAOYNA-N
norman_susdat_id: NS00032747
pubchem_cid: NA
smiles: CCC(COC(=O)C(C)Oc1c(Cl)cc(Cl)c(Cl)c1)CC(C)C
inchi:
InChI=1S/C17H23Cl3O3/c1-5-12(6-10(2)3)9-22-17(21)11(4)23-16-8-14(19)13(18)7-15(16)20/h7-8,10-12H,5-6,9H2,1-4H3/t11-,12+/m0/s1


name: Silvex, isooctyl (2-octyl) ester
cas: 53404-14-1
chemspiderid: 37229
dtxsid: DTXSID3058404
formula: C17H23Cl3O3
inchikey: NBWODOKZOKFQJY-UHFFFAOYNA-N
norman_susdat_id: NS00032748
pubchem_cid: NA
smiles: CCCCCCC(C)OC(=O)C(C)Oc1c(Cl)cc(Cl)c(Cl)c1
inchi:
InChI=1S/C17H23Cl3O3/c1-4-5-6-7-8-11(2)22-17(21)12(3)23-16-10-14(19)13(18)9-15(16)20/h9-12H,4-8H2,1-3H3/t11-,12-/m1/s1


name: Dichlorprop butoxyethyl ester
cas: 53404-31-2
chemspiderid: 55881
dtxsid: DTXSID0041858
formula: C15H20Cl2O4
inchikey: NCMJQZVNCFTQPG-UHFFFAOYNA-N
norman_susdat_id: NS00022315
pubchem_cid: NA
smiles: CCCCOCCOC(=O)C(C)Oc1c(Cl)cc(Cl)cc1
inchi:
InChI=1S/C15H20Cl2O4/c1-3-4-7-19-8-9-20-15(18)11(2)21-14-6-5-12(16)10-13(14)17/h5-6,10-11H,3-4,7-9H2,1-2H3/t11-/m0/s1


name: Bis(2-hydroxyethyl)ammonium myristate
cas: 53404-39-0
formula: C14H28O2.C4H11NO2
inchikey: FUQCJMSCGSVFNQ-UHFFFAOYSA-N
norman_susdat_id: NS00090553
smiles: CCCCCCCCCCCCCC(=O)[O-].OCC[NH2+]CCO
inchi:
InChI=1/C14H28O2.C4H11NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;6-3-1-5-2-4-7/h2-13H2,1H3,(H,15,16);5-7H,1-4H2


name: 2-sec-butyl-4,6-dinitrophenol, compound with 2,2'-iminodiethanol (1:1)
cas: 53404-43-6
formula: C10H12N2O5.C4H11NO2
inchikey: LITHUQSNACPLIL-UHFFFAOYSA-N
norman_susdat_id: NS00089791
smiles: CCC(C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-].OCCNCCO
inchi:
InChI=1/C10H12N2O5.C4H11NO2/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17;6-3-1-5-2-4-7/h4-6,13H,3H2,1-2H3;5-7H,1-4H2


name: Tris(2-hydroxyethyl)ammonium 2-(2,4-dichlorophenoxy)propionate
cas: 53404-48-1
formula: C9H8Cl2O3.C6H15NO3
inchikey: BMMYGCZONMRMGA-UHFFFAOYSA-N
norman_susdat_id: NS00090034
smiles: CC(Oc1ccc(Cl)cc1Cl)C(=O)[O-].OCC[NH+](CCO)CCO
inchi:
InChI=1/C9H8Cl2O3.C6H15NO3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11;8-4-1-7(2-5-9)3-6-10/h2-5H,1H3,(H,12,13);8-10H,1-6H2


name: Potassium trihydrogen ethylenediaminetetraacetate
cas: 53404-51-6
formula: C10H16N2O8.K
inchikey: GHTWQCXOBQMUHR-UHFFFAOYSA-J
norman_susdat_id: NS00090554
smiles: [K+].[O-]C(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]
inchi:
InChI=1/C10H16N2O8.K/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: Tris(2-hydroxyethyl)ammonium 2-(4-chloro-2-methylphenoxy)propionate
cas: 53404-61-8
formula: C10H11ClO3.C6H15NO3
inchikey: CDRNTSYQTIKJNX-UHFFFAOYSA-N
norman_susdat_id: NS00090555
smiles: CC(Oc1ccc(Cl)cc1C)C(=O)[O-].OCC[NH+](CCO)CCO
inchi:
InChI=1/C10H11ClO3.C6H15NO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13;8-4-1-7(2-5-9)3-6-10/h3-5,7H,1-2H3,(H,12,13);8-10H,1-6H2


name: Silvex, isooctyl (2-ethylhexyl) ester
cas: 53404-76-5
chemspiderid: 37233
dtxsid: DTXSID6058421
formula: C17H23Cl3O3
inchikey: XSTLHFQIGNKYFG-UHFFFAOYNA-N
norman_susdat_id: NS00032749
pubchem_cid: NA
smiles: CCCCC(CC)COC(=O)C(C)Oc1c(Cl)cc(Cl)c(Cl)c1
inchi:
InChI=1S/C17H23Cl3O3/c1-4-6-7-12(5-2)10-22-17(21)11(3)23-16-9-14(19)13(18)8-15(16)20/h8-9,11-12H,4-7,10H2,1-3H3/t11-,12-/m0/s1


name: Isopropyl 4-oxo-4-[(tributylstannyl)oxy]butyrate
cas: 53404-82-3
dtxsid: DTXSID5075020
formula: C19H38O4Sn
inchikey: KOXHYDFHHIYRTI-UHFFFAOYSA-M
norman_susdat_id: NS00059885
pubchem_cid: NA
smiles: O=C(OC(C)C)CCC(=O)O[Sn](CCCC)(CCCC)CCCC
inchi:
InChI=1/C7H12O4.3C4H9.Sn/c1-5(2)11-7(10)4-3-6(8)9;3*1-3-4-2;/h5H,3-4H2,1-2H3,(H,8,9);3*1,3-4H2,2H3;/q;;;;+1/p-1/rC19H38O4Sn/c1-6-9-14-24(15-10-7-2,16-11-8-3)23-19(21)13-12-18(20)22-17(4)5/h17H,6-16H2,1-5H3


name: (2-hydroxyethyl)diethylammonium (2,4,5-trichlorophenoxy)acetate
cas: 53404-86-7
formula: C8H5Cl3O3.C6H15NO
inchikey: MCGYTQYRYWZUBC-UHFFFAOYSA-N
norman_susdat_id: NS00090035
smiles: CC[NH+](CC)CCO.[O-]C(=O)COc1cc(Cl)c(Cl)cc1Cl
inchi:
InChI=1/C8H5Cl3O3.C6H15NO/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13;1-3-7(4-2)5-6-8/h1-2H,3H2,(H,12,13);8H,3-6H2,1-2H3


name: 3H-Pyrazol-3-one, 5-[(5-amino-2-chlorophenyl)amino]-2,4-dihydro-2-(2,4,6-trichlorophenyl)-
cas: 53411-33-9
chemspiderid: 94332
dtxsid: DTXSID6068852
formula: C15H10Cl4N4O1
inchikey: LDWDFXXBUGPHRO-UHFFFAOYSA-N
norman_susdat_id: NS00009515
pubchem_cid: 104488
smiles: Nc1ccc(Cl)c(NC2=NN(C(=O)C2)c2c(Cl)cc(Cl)cc2Cl)c1
inchi:
InChI=1S/C15H10Cl4N4O/c16-7-3-10(18)15(11(19)4-7)23-14(24)6-13(22-23)21-12-5-8(20)1-2-9(12)17/h1-5H,6,20H2,(H,21,22)


name: 1-[2-morpholinoethyl]-3-phenylquinazoline-2,4(1H,3H)-dione monohydrochloride
cas: 53412-85-4
dtxsid: DTXSID20201572
formula: C20H21N3O3
inchikey: MFLQZNBZGHJWPK-UHFFFAOYSA-N
norman_susdat_id: NS00059886
pubchem_cid: 104492
smiles: Cl.O=C1C=2C=CC=CC2N(C(=O)N1C=3C=CC=CC3)CCN4CCOCC4
inchi:
InChI=1/C20H21N3O3.ClH/c24-19-17-8-4-5-9-18(17)22(11-10-21-12-14-26-15-13-21)20(25)23(19)16-6-2-1-3-7-16;/h1-9H,10-15H2;1H


name: Lithium methyl 12-oxidooctadecanoate
cas: 53422-16-5
dtxsid: DTXSID0028032
formula: C19H38O3
inchikey: SLYRBTOYHKVOCK-UHFFFAOYSA-N
norman_susdat_id: NS00059975
pubchem_cid: 8840
smiles: [Li+].O=C(OC)CCCCCCCCCCC([O-])CCCCCC
inchi:
InChI=1/C19H37O3.Li/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2;/h18H,3-17H2,1-2H3;/q-1;+1


name: Bis(didodecyldithiocarbamato-S,S')zinc
cas: 53423-99-7
formula: C50H100N2S4Zn
inchikey: WKPMJWCYKAGOLT-UHFFFAOYSA-L
norman_susdat_id: NS00089793
smiles: CCCCCCCCCCCCN(CCCCCCCCCCCC)C(=S)S[Zn]SC(=S)N(CCCCCCCCCCCC)CCCCCCCCCCCC
inchi:
InChI=1/2C25H51NS2.Zn/c2*1-3-5-7-9-11-13-15-17-19-21-23-26(25(27)28)24-22-20-18-16-14-12-10-8-6-4-2;/h2*3-24H2,1-2H3,(H,27,28);/q;;+2/p-2/rC50H100N2S4Zn/c1-5-9-13-17-21-25-29-33-37-41-45-51(46-42-38-34-30-26-22-18-14-10-6-2)49(53)55-57-56-50(54)52(47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4/h5-48H2,1-4H3


name: N-[(1-acetyl-1,2,3,4-tetrahydro-6-methyl-7-nitro-2-quinolyl)methyl]-N-isopropylacetamide
cas: 53425-82-4
dtxsid: DTXSID60968096
formula: C18H26N3O4
inchikey: SOHBKIPPFVSCJH-UHFFFAOYSA-N
norman_susdat_id: NS00058543
pubchem_cid: 103781
smiles: O=C(N1C=2C=C(C(=CC2CCC1CN(C(=O)C)C(C)C)C)[N+](=O)[O-])C
inchi:
InChI=1/C18H25N3O4/c1-11(2)19(13(4)22)10-16-7-6-15-8-12(3)17(21(24)25)9-18(15)20(16)14(5)23/h8-9,11,16H,6-7,10H2,1-5H3


cas: 53460-02-9
formula: C34H35ClN6O8S2
inchikey: BUMVIGLKISJXLT-UHFFFAOYSA-N
norman_susdat_id: NS00059065
pubchem_cid: 104503
name:
5-[[4-chloro-6-(4-nonylphenoxy)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-(phenylazo)naphthalene-2,7-disulphonic acid

inchi:
InChI=1/C34H35ClN6O8S2/c1-2-3-4-5-6-7-9-12-22-15-17-25(18-16-22)49-34-38-32(35)37-33(39-34)36-27-21-26(50(43,44)45)19-23-20-28(51(46,47)48)30(31(42)29(23)27)41-40-24-13-10-8-11-14-24/h8,10-11,13-21,42H,2-7,9,12H2,1H3,(H,43,44,45)(H,46,47,48)(H,36,37,38,39)

smiles:
O=S(=O)(O)C1=CC=2C=C(C(N=NC=3C=CC=CC3)=C(O)C2C(=C1)NC=4N=C(Cl)N=C(N4)OC5=CC=C(C=C5)CCCCCCCCC)S(=O)(=O)O


name: 1,1'-((6-(Pyridin-4-yl)-1,3,5-triazine-2,4-diyl)diimino)bisanthraquinone
cas: 53460-09-6
chemspiderid: 94347
dtxsid: DTXSID50201626
formula: C36H20N6O4
inchikey: MSQOPYJFCWPXGX-UHFFFAOYSA-N
norman_susdat_id: NS00032765
pubchem_cid: 104504
smiles: O=C1c2ccccc2C(=O)c2c1cccc2Nc1nc(nc(Nc2cccc3c2C(=O)c2ccccc2C3=O)n1)c1ccncc1
inchi:
InChI=1S/C36H20N6O4/c43-30-20-7-1-3-9-22(20)32(45)28-24(30)11-5-13-26(28)38-35-40-34(19-15-17-37-18-16-19)41-36(42-35)39-27-14-6-12-25-29(27)33(46)23-10-4-2-8-21(23)31(25)44/h1-18H,(H2,38,39,40,41,42)


name: Diethylene glycol bis[bis(2-chloroethyl)phosphate]
cas: 53461-82-8
chemspiderid: 94348
dtxsid: DTXSID6068854
formula: C12H24Cl4O9P2
inchikey: BKPSPVSDCLSBBK-UHFFFAOYSA-N
norman_susdat_id: NS00032766
pubchem_cid: 104505
smiles: ClCCOP(=O)(OCCCl)OCCOCCOP(=O)(OCCCl)OCCCl
inchi:
InChI=1S/C12H24Cl4O9P2/c13-1-5-20-26(17,21-6-2-14)24-11-9-19-10-12-25-27(18,22-7-3-15)23-8-4-16/h1-12H2


name: Bis[(5-ethyl-1,3-dioxan-5-yl)methyl] thioperoxydicarbonate
cas: 53461-86-2
dtxsid: DTXSID70968168
formula: C16H26O6S4
inchikey: CIGCHYLTWDTUCB-UHFFFAOYSA-N
norman_susdat_id: NS00058545
pubchem_cid: 104506
smiles: S=C(OCC1(COCOC1)CC)SSC(=S)OCC2(COCOC2)CC
inchi:
InChI=1/C16H26O6S4/c1-3-15(5-17-11-18-6-15)9-21-13(23)25-26-14(24)22-10-16(4-2)7-19-12-20-8-16/h3-12H2,1-2H3


name: Diethyl[8-(3,4,5-trimethoxybenzoyloxy)octyl]ammonium chloride
cas: 53464-72-5
dtxsid: DTXSID20968178
formula: C22H37NO5
inchikey: KFJZVXKPPQIYCG-UHFFFAOYSA-N
norman_susdat_id: NS00059976
pubchem_cid: 5494
smiles: [Cl-].O=C(OCCCCCCCC[NH+](CC)CC)C1=CC(OC)=C(OC)C(OC)=C1
inchi:
InChI=1/C22H37NO5.ClH/c1-6-23(7-2)14-12-10-8-9-11-13-15-28-22(24)18-16-19(25-3)21(27-5)20(17-18)26-4;/h16-17H,6-15H2,1-5H3;1H


name: Acetis acid, 2,4-dichlorophenoxy-, 2-butoxypropyl ester
cas: 53467-11-1
chemspiderid: 18710
dtxsid: DTXSID1041342
formula: C15H20Cl2O4
inchikey: WMEYEJLFPRLQAP-UHFFFAOYSA-N
norman_susdat_id: NS00113973
pubchem_cid: 19862
smiles: CCCCOCC(C)OC(=O)COc1ccc(cc1Cl)Cl
inchi:
InChI=1S/C15H20Cl2O4/c1-3-4-7-19-9-11(2)21-15(18)10-20-14-6-5-12(16)8-13(14)17/h5-6,8,11H,3-4,7,9-10H2,1-2H3


name: Hexapotassium dihydrogen [hexane-1,6-diylbis[nitrilobis(methylene)]]tetrakisphosphonate
cas: 53473-28-2
formula: C10H28N2O12P4.6K
inchikey: RUFVOGKVSDNDBQ-UHFFFAOYSA-F
norman_susdat_id: NS00089400
inchi:
InChI=1/C10H28N2O12P4.6K/c13-25(14,15)7-11(8-26(16,17)18)5-3-1-2-4-6-12(9-27(19,20)21)10-28(22,23)24;;;;;;/h1-10H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);;;;;;/q;6*+1/p-8

smiles:
[K+].[K+].[K+].[K+].[K+].[K+].[O-]P(=O)([O-])CN(CCCCCCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)([O-])[O-]


name: 18,18'-[(dibutylstannylene)bis(oxy)]bis[18-oxooctadecan-7-ol]
cas: 53478-57-2
formula: C44H88O6Sn
inchikey: DETRKNZKHSAVIL-UHFFFAOYSA-L
norman_susdat_id: NS00059068
pubchem_cid: NA
smiles: O=C(O[Sn](OC(=O)CCCCCCCCCCC(O)CCCCCC)(CCCC)CCCC)CCCCCCCCCCC(O)CCCCCC
inchi:
InChI=1/2C18H36O3.2C4H9.Sn/c2*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;2*1-3-4-2;/h2*17,19H,2-16H2,1H3,(H,20,21);2*1,3-4H2,2H3;/q;;;;+2/p-2/rC44H88O6Sn/c1-5-9-13-27-33-41(45)35-29-23-19-15-17-21-25-31-37-43(47)49-51(39-11-7-3,40-12-8-4)50-44(48)38-32-26-22-18-16-20-24-30-36-42(46)34-28-14-10-6-2/h41-42,45-46H,5-40H2,1-4H3


cas: 53483-70-8
chemspiderid: 4955250
dtxsid: DTXSID10201667
formula: C14H12Cl1N3O5S1
inchikey: QUSLYJRJAKKYQP-HTMVYDOJSA-N
norman_susdat_id: NS00032768
pubchem_cid: 6452834
smiles: [Cl-].N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OCc1ccc(cc1)[N+](=O)[O-])Cl.[H+]
name:
p-Nitrobenzyl (6R-trans)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate monohydrochloride

inchi:
InChI=1S/C14H12ClN3O5S/c15-9-6-24-13-10(16)12(19)17(13)11(9)14(20)23-5-7-1-3-8(4-2-7)18(21)22/h1-4,10,13H,5-6,16H2/t10-,13+/m1/s1


name: Octadecanoic acid, 26-hydroxy-3,6,9,12,15,18,21,24-octaoxahexacos-1-yl ester
cas: 5349-52-0
chemspiderid: 71625
dtxsid: DTXSID6063804
formula: C36H72O11
inchikey: XPHIURAKMYNURA-UHFFFAOYSA-N
norman_susdat_id: NS00013960
pubchem_cid: 79303
smiles: CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCO
inchi:
InChI=1S/C36H72O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-36(38)47-35-34-46-33-32-45-31-30-44-29-28-43-27-26-42-25-24-41-23-22-40-21-20-39-19-18-37/h37H,2-35H2,1H3


name: Endrin ketone
cas: 53494-70-5
dtxsid: DTXSID00872845
inchikey: IZHZFAQWVKBTSL-YTMKBKNTSA-N
norman_susdat_id: NS00073879
inchi:
InChI=1/C12H8Cl6O/c13-8-9(14)6-2-1-3(7(6)19)4-5(2)11(9,16)12(17,18)10(4,8)15/h2-6,8H,1H2/t2-,3+,4+,5-,6+,8+,9-,10+,11-/s2

smiles:
[H][C@@]12C[C@@]3([H])[C@@]([H])(C1=O)[C@@]1(Cl)[C@H](Cl)[C@@]4(Cl)[C@]2([H])[C@]3([H])[C@]1(Cl)C4(Cl)Cl


name: Glybuthiazol
cas: 535-65-9
chebiid: CHEBI:135337
chemspiderid: 10354
dtxsid: DTXSID4057762
formula: C12H16N4O2S2
inchikey: DVQVBLBKEXITIK-UHFFFAOYSA-N
norman_susdat_id: NS00032788
pubchem_cid: 10811
smiles: CC(C)(C)c1nnc(NS(=O)(=O)c2ccc(N)cc2)s1
inchi:
InChI=1S/C12H16N4O2S2/c1-12(2,3)10-14-15-11(19-10)16-20(17,18)9-6-4-8(13)5-7-9/h4-7H,13H2,1-3H3,(H,15,16)


name: (E)-3-(3,4-dihydroxyphenyl)-1-[4-(ß-D-glucopyranosyloxy)-2,3-dihydroxyphenyl]-2-propen-1-one
cas: 535-96-6
formula: C21H22O11
inchikey: XGEYXJDOVMEJNG-HTFDPZBKSA-N
norman_susdat_id: NS00043567
pubchem_cid: 6441269
smiles: O=C(C=CC1=CC=C(O)C(O)=C1)C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2O
inchi:
InChI=1/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2


name: Isopropyl 3-methyl-3-(p-isobutylphenyl)oxirane-2-carboxylate
cas: 53500-83-7
dtxsid: DTXSID90968241
formula: C17H24O3
inchikey: CVDNLNHDGFLFBI-UHFFFAOYSA-N
norman_susdat_id: NS00059977
pubchem_cid: 103794
smiles: O=C(OC(C)C)C1OC1(C2=CC=C(C=C2)CC(C)C)C
inchi:
InChI=1/C17H24O3/c1-11(2)10-13-6-8-14(9-7-13)17(5)15(20-17)16(18)19-12(3)4/h6-9,11-12,15H,10H2,1-5H3


name: N-[3-[(3-aminopropyl)amino]propyl]stearamide monoacetate
cas: 53505-74-1
formula: C24H51N3O.C2H4O2
inchikey: OSWWZRYSHXCAEV-UHFFFAOYSA-N
norman_susdat_id: NS00089401
smiles: CCCCCCCCCCCCCCCCCC(=O)NCCCNCCCN.CC(=O)O
inchi:
InChI=1/C24H51N3O.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(28)27-23-18-22-26-21-17-20-25;1-2(3)4/h26H,2-23,25H2,1H3,(H,27,28);1H3,(H,3,4)


name: Succinimido (1,5-naphthyridin-3-yl)formate
cas: 53512-20-2
dtxsid: DTXSID00968257
formula: C13H9N3O5
inchikey: HVMMEIRWFZNBHK-UHFFFAOYSA-N
norman_susdat_id: NS00058669
pubchem_cid: 104517
smiles: O=C(ON1C(=O)CCC1=O)C2=CN=C3C=CC=NC3=C2O
inchi:
InChI=1/C13H9N3O5/c17-9-3-4-10(18)16(9)21-13(20)7-6-15-8-2-1-5-14-11(8)12(7)19/h1-2,5-6H,3-4H2,(H,15,19)


cas: 53515-73-4
dtxsid: DTXSID30880458
norman_susdat_id: NS00109913
name:
2-Propenoic acid, 2-methyl-, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl ester, polymer with 2-propenoic acid


name: N,N,N-trimethyl-3-[(perfluorooctanoyl)amino]-1-propanaminium chloride
cas: 53517-98-9
chemspiderid: NA
dtxsid: DTXSID90880459
formula: C14H16F15N2O1
inchikey: PGFOVSGIFSWORI-UHFFFAOYSA-N
norman_susdat_id: NS00019119
pubchem_cid: 20441713
smiles: [Cl-].C[N+](C)(C)CCCNC(=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/C14H15F15N2O/c1-31(2,3)6-4-5-30-7(32)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h4-6H2,1-3H3/p+1


name: Trimethyl-3-((perfluorobutylsulphonyl)amino)propylammonium chloride
cas: 53518-00-6
chemspiderid: 94359
dtxsid: DTXSID60880461
formula: C10H16F9N2O2S1
inchikey: VFXIIEQKSPWYPX-UHFFFAOYSA-N
norman_susdat_id: NS00011414
pubchem_cid: 104521
smiles: C(N[S](C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(=O)=O)CC[N+](C)(C)C.[Cl-]
inchi:
InChI=1S/C10H16F9N2O2S.ClH/c1-21(2,3)6-4-5-20-24(22,23)10(18,19)8(13,14)7(11,12)9(15,16)17;/h20H,4-6H2,1-3H3;1H/q+1;/p-1


name: 2,3,6,7-tetrahydro-9-(trifluoromethyl)-1H,5H,11H-[1]benzopyrano[6,7,8-ij]quinolizin-11-one
cas: 53518-18-6
chebiid: CHEBI:51773
dtxsid: DTXSID0068864
formula: C16H14F3NO2
inchikey: VSSSHNJONFTXHS-UHFFFAOYSA-N
norman_susdat_id: NS00057274
pubchem_cid: 72652
smiles: O=C1OC2=C(C=C3C4=C2CCCN4CCC3)C(=C1)C(F)(F)F
inchi:
InChI=1/C16H14F3NO2/c17-16(18,19)12-8-13(21)22-15-10-4-2-6-20-5-1-3-9(14(10)20)7-11(12)15/h7-8H,1-6H2


name: 3-icosylsuccinic anhydride
cas: 53520-66-4
formula: C24H44O3
inchikey: YOGGQENQAQOXCE-UHFFFAOYSA-N
norman_susdat_id: NS00058671
pubchem_cid: 98655
smiles: O=C1OC(=O)C(C1)CCCCCCCCCCCCCCCCCCCC
inchi:
InChI=1/C24H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21-23(25)27-24(22)26/h22H,2-21H2,1H3


name: 3-icosenylsuccinic anhydride
cas: 53520-67-5
dtxsid: DTXSID2029375
formula: C24H42O3
inchikey: MFMJQHHDOHWGTL-UHFFFAOYSA-N
norman_susdat_id: NS00057706
pubchem_cid: 54069643
smiles: O=C1OC(=O)C(C=CCCCCCCCCCCCCCCCCCC)C1
inchi:
InChI=1/C24H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21-23(25)27-24(22)26/h19-20,22H,2-18,21H2,1H3


name: Tetralithium 5,5'-[vinylenebis[(3-sulphonato-4,1-phenylene)azo]]bis[3-methylsalicylate]
cas: 53523-90-3
formula: C30H24N4O12S2.4Li
inchikey: JVMCOVLSSFCDRA-UHFFFAOYSA-J
norman_susdat_id: NS00089013
inchi:
InChI=1/C30H24N4O12S2.4Li/c1-15-10-22(35)14-23(29(37)38)27(15)34-32-20-8-6-18(26(13-20)48(44,45)46)4-3-17-5-7-19(12-25(17)47(41,42)43)31-33-21-9-16(2)28(36)24(11-21)30(39)40;;;;/h3-14,35-36H,1-2H3,(H,37,38)(H,39,40)(H,41,42,43)(H,44,45,46);;;;/q;4*+1/p-4/rC30H22Li2N4O12S2.2Li/c1-15-10-22(37)14-23(29(39)40)27(15)36-34-20-8-6-18(26(13-20)50(45,46)48-32)4-3-17-5-7-19(12-25(17)49(43,44)47-31)33-35-21-9-16(2)28(38)24(11-21)30(41)42;;/h3-14,37-38H,1-2H3,(H,39,40)(H,41,42);;/q;2*+1/p-2

smiles:
[Li]OC(=O)c1cc(cc(C)c1O)N=Nc2ccc(C=Cc3ccc(cc3S(=O)(=O)O[Li])N=Nc4c(C)cc(O)cc4C(=O)O[Li])c(c2)S(=O)(=O)O[Li]


name: Tetrakis(2-ethylhexyl) bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
cas: 53525-50-1
dtxsid: DTXSID30968265
formula: C44H76O8
inchikey: VENBFVLJOSNUFN-UHFFFAOYSA-N
norman_susdat_id: NS00058672
pubchem_cid: 103801
smiles: O=C(OCC(CC)CCCC)C1C2C=CC(C1C(=O)OCC(CC)CCCC)C(C(=O)OCC(CC)CCCC)C2C(=O)OCC(CC)CCCC
inchi:
InChI=1/C44H76O8/c1-9-17-21-31(13-5)27-49-41(45)37-35-25-26-36(38(37)42(46)50-28-32(14-6)22-18-10-2)40(44(48)52-30-34(16-8)24-20-12-4)39(35)43(47)51-29-33(15-7)23-19-11-3/h25-26,31-40H,9-24,27-30H2,1-8H3


name: Durantoside I
cas: 53526-67-3
chemspiderid: 95223135
formula: C26H32O13
inchikey: YRARGBWFOYODHQ-IQHUSNMXSA-N
norman_susdat_id: NS00093960
pubchem_cid: 33823758
smiles:
C[C@@]1([C@H](C[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC(=O)/C=C/C4=CC=CC=C4)O


name: Na-benzoyl-L-histidine
cas: 5354-94-9
formula: C13H13N3O3
inchikey: AUDPUFBIVWMAED-UHFFFAOYSA-N
norman_susdat_id: NS00044579
pubchem_cid: NA
smiles: O=C(O)C(NC(=O)C=1C=CC=CC1)CC=2N=CNC2
inchi:
InChI=1/C13H13N3O3/c17-12(9-4-2-1-3-5-9)16-11(13(18)19)6-10-7-14-8-15-10/h1-5,7-8,11H,6H2,(H,14,15)(H,16,17)(H,18,19)


name: 4-[3-[6-fluoro-2-(trifluoromethyl)-9H-thioxanthen-9-yl]propyl]piperazine-1-ethanol dihydrochloride
cas: 53542-42-0
formula: C23H26F4N2OS.2ClH
inchikey: XYVCUQHFZOJKNW-UHFFFAOYSA-N
norman_susdat_id: NS00089446
smiles: Cl.Cl.OCCN1CCN(CCCC2c3ccc(F)cc3Sc4ccc(cc24)C(F)(F)F)CC1
inchi:
InChI=1/C23H26F4N2OS.2ClH/c24-17-4-5-19-18(2-1-7-28-8-10-29(11-9-28)12-13-30)20-14-16(23(25,26)27)3-6-21(20)31-22(19)15-17;;/h3-6,14-15,18,30H,1-2,7-13H2;2*1H


name: 9-(3-chloropropyl)-6-fluoro-2-(trifluoromethyl)-9H-thioxanthene
cas: 53542-48-6
dtxsid: DTXSID50968303
formula: C17H13ClF4S
inchikey: BRWGHNMSDBLZLJ-UHFFFAOYSA-N
norman_susdat_id: NS00058695
pubchem_cid: 103804
smiles: FC1=CC=C2C(SC3=CC=C(C=C3C2CCCCl)C(F)(F)F)=C1
inchi:
InChI=1/C17H13ClF4S/c18-7-1-2-12-13-5-4-11(19)9-16(13)23-15-6-3-10(8-14(12)15)17(20,21)22/h3-6,8-9,12H,1-2,7H2


name: Diaveridine
cas: 5355-16-8
chebiid: CHEBI:123115
chemspiderid: 20162
dtxsid: DTXSID2046200
formula: C13H16N4O2
inchikey: LDBTVAXGKYIFHO-UHFFFAOYSA-N
norman_susdat_id: NS00000684
pubchem_cid: 21453
smiles: COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC
inchi:
InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)


cas: 5355-37-3
chemspiderid: 71631
dtxsid: DTXSID0063810
formula: C34H42N2O5
inchikey: JFJMYNRTYJNQHB-UHFFFAOYSA-N
norman_susdat_id: NS00032783
pubchem_cid: 79311
smiles: CCC(C)(C)c1ccc(OCC(=O)Nc2cc(ccc2)C(=O)CC(=O)Nc2c(OC)cccc2)c(c1)C(C)(C)CC
name:
Benzenepropanamide, 3-[[[2,4-bis(1,1-dimethylpropyl)phenoxy]acetyl]amino]-N-(2-methoxyphenyl)-.beta.-oxo-

inchi:
InChI=1S/C34H42N2O5/c1-8-33(3,4)24-17-18-29(26(20-24)34(5,6)9-2)41-22-32(39)35-25-14-12-13-23(19-25)28(37)21-31(38)36-27-15-10-11-16-30(27)40-7/h10-20H,8-9,21-22H2,1-7H3,(H,35,39)(H,36,38)


name: beta-Acetyldigoxin
cas: 5355-48-6
chemspiderid: 8525936
dtxsid: DTXSID30201760
formula: C43H66O15
inchikey: NREAGDHHMSOWKZ-UHFFFAOYSA-N
norman_susdat_id: NS00014319
pubchem_cid: 108057
inchi:
InChI=1S/C43H66O15/c1-20-38(55-23(4)44)30(45)17-36(53-20)57-40-22(3)54-37(18-32(40)47)58-39-21(2)52-35(16-31(39)46)56-26-9-11-41(5)25(14-26)7-8-28-29(41)15-33(48)42(6)27(10-12-43(28,42)50)24-13-34(49)51-19-24/h13,20-22,25-33,35-40,45-48,50H,7-12,14-19H2,1-6H3

smiles:
CC1OC(CC(O)C1OC2CC(O)C(OC3CC(O)C(OC(C)=O)C(C)O3)C(C)O2)OC4CCC5(C)C(CCC6C5CC(O)C7(C)C(CCC67O)C8=CC(=O)OC8)C4


cas: 53554-24-8
formula: C32H23N7O11S3
inchikey: HINANDINUDNJPJ-UHFFFAOYSA-K
norman_susdat_id: NS00057676
pubchem_cid: 135570857
name:
Trisodium 4-amino-5-hydroxy-3-[[4-[(2-hydroxy-6-sulphonato-1-naphthyl)azo]phenyl]azo]-6-(phenylazo)naphthalene-2,7-disulphonate

inchi:
InChI=1/C32H23N7O11S3.3Na/c33-28-27-18(16-26(53(48,49)50)31(32(27)41)39-34-19-4-2-1-3-5-19)15-25(52(45,46)47)30(28)38-36-21-9-7-20(8-10-21)35-37-29-23-12-11-22(51(42,43)44)14-17(23)6-13-24(29)40;;;/h1-16,40-41H,33H2,(H,42,43,44)(H,45,46,47)(H,48,49,50);;;/q;3*+1/p-3

smiles:
[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C2C(C=CC(O)=C2N=NC3=CC=C(N=NC=4C(N)=C5C(C=C(C(N=NC=6C=CC=CC6)=C5O)S(=O)(=O)[O-])=CC4S(=O)(=O)[O-])C=C3)=C1


name: 2-Propenoic acid, 3-[4-[bis[2-(acetyloxy)ethyl]amino]-2-methylphenyl]-2-cyano-, methyl ester
cas: 53554-75-9
chemspiderid: 93719
dtxsid: DTXSID0068868
formula: C20H24N2O6
inchikey: IJSRGFRRTNHCNS-UHFFFAOYSA-N
norman_susdat_id: NS00032784
pubchem_cid: 103805
smiles: COC(=O)/C(=C/c1ccc(cc1C)N(CCOC(=O)C)CCOC(=O)C)/C#N
inchi:
InChI=1S/C20H24N2O6/c1-14-11-19(6-5-17(14)12-18(13-21)20(25)26-4)22(7-9-27-15(2)23)8-10-28-16(3)24/h5-6,11-12H,7-10H2,1-4H3/b18-12+


name: Pyrinuron
cas: 53558-25-1
chemspiderid: 37276
dtxsid: DTXSID1042360
formula: C13H12N4O3
inchikey: CLKZWXHKFXZIMA-UHFFFAOYSA-N
norman_susdat_id: NS00015456
pubchem_cid: 40813
smiles: C1=CC(=CN=C1)CNC(=O)NC2=CC=C(C=C2)[N+](=O)[O-]
inchi:
InChI=1S/C13H12N4O3/c18-13(15-9-10-2-1-7-14-8-10)16-11-3-5-12(6-4-11)17(19)20/h1-8H,9H2,(H2,15,16,18)


name: Glyceryl dimyristate
cas: 53563-63-6
chebiid: CHEBI:83320
chemspiderid: 80585
dtxsid: DTXSID5052179
formula: C31H60O5
inchikey: JFBCSFJKETUREV-UHFFFAOYSA-N
norman_susdat_id: NS00013695
pubchem_cid: 89298
smiles: CCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCC
inchi:
InChI=1S/C31H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3


name: Calcium bis(dibutylnaphthalenesulphonate)
cas: 53578-90-8
formula: C18H24O3S.1/2Ca
inchikey: NXHMWWDZTHYFNR-UHFFFAOYSA-L
norman_susdat_id: NS00089015
smiles: [Ca+2].CCCCc1cc2ccccc2c(c1CCCC)S(=O)(=O)[O-].CCCCc3cc4ccccc4c(c3CCCC)S(=O)(=O)[O-]
inchi:
InChI=1/2C18H24O3S.Ca/c2*1-3-5-9-14-13-15-10-7-8-12-17(15)18(22(19,20)21)16(14)11-6-4-2;/h2*7-8,10,12-13H,3-6,9,11H2,1-2H3,(H,19,20,21);/q;;+2/p-2


name: Sultopride
cas: 53583-79-2
chebiid: CHEBI:9356
chemspiderid: 5164
dtxsid: DTXSID9023627
formula: C17H26N2O4S1
inchikey: UNRHXEPDKXPRTM-UHFFFAOYSA-N
norman_susdat_id: NS00009087
pubchem_cid: 5357
smiles: CCN1CCCC1CN=C(O)c1cc(ccc1OC)S(=O)(=O)CC
inchi:
InChI=1S/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20)


name: N-[2-[(2-hydroxyethyl)amino]ethyl]octadecenamide monoacetate
cas: 53585-52-7
formula: C22H44N2O2
inchikey: RWTAEAJYWFSUHZ-UHFFFAOYSA-N
norman_susdat_id: NS00057769
pubchem_cid: NA
smiles: O=C(C=CCCCCCCCCCCCCCCC)NCCNCCO.O=C(O)C
inchi:
InChI=1/C22H44N2O2.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)24-19-18-23-20-21-25;1-2(3)4/h16-17,23,25H,2-15,18-21H2,1H3,(H,24,26);1H3,(H,3,4)


name: O-Benzyl-L-tyrosine toluene-p-sulphonate
cas: 53587-11-4
chemspiderid: 19975898
dtxsid: DTXSID90201802
formula: C16H17N1O3
inchikey: PJGVHBLZZQDFFM-RSAXXLAASA-N
norman_susdat_id: NS00032791
pubchem_cid: NA
smiles: Cc1ccc(cc1)S(=O)(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1
inchi:
InChI=1S/C16H17NO3/c17-15(10-12-6-8-14(18)9-7-12)16(19)20-11-13-4-2-1-3-5-13/h1-9,15,18H,10-11,17H2/t15-/m0/s1


name: 3,4-dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoic acid
cas: 536-08-3
chebiid: CHEBI:30814
formula: C14H10O9
inchikey: COVFEVWNJUOYRL-UHFFFAOYSA-N
norman_susdat_id: NS00043027
pubchem_cid: 341
smiles: O=C(O)C1=CC(O)=C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1
inchi:
InChI=1/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)


name: 4'-(Dimethylamino)benzalrhodanine
cas: 536-17-4
chemspiderid: 1068756
dtxsid: DTXSID7060207
formula: C12H12N2O1S2
inchikey: JJRVRELEASDUMY-UHFFFAOYSA-N
norman_susdat_id: NS00032792
pubchem_cid: 2723826
smiles: CN(C)c1ccc(/C=C/2SC(=S)NC2=O)cc1
inchi:
InChI=1S/C12H12N2OS2/c1-14(2)9-5-3-8(4-6-9)7-10-11(15)13-12(16)17-10/h3-7H,1-2H3,(H,13,15,16)/b10-7-


name: Sodium 2-hexyldecanoate
cas: 536-37-8
formula: C16H32O2.Na
inchikey: PJBYSIMNLVXLRD-UHFFFAOYSA-M
norman_susdat_id: NS00079915
smiles: [Na+].CCCCCCCCC(CCCCCC)C(=O)[O-]
inchi:
InChI=1/C16H32O2.Na/c1-3-5-7-9-10-12-14-15(16(17)18)13-11-8-6-4-2;/h15H,3-14H2,1-2H3,(H,17,18);/q;+1/p-1


name: Dyclonine hydrochloride
cas: 536-43-6
chebiid: CHEBI:4725
formula: C18H27NO2.ClH
inchikey: KNZADIMHVBBPOA-UHFFFAOYSA-N
norman_susdat_id: NS00080439
smiles: Cl.CCCCOc1ccc(cc1)C(=O)CCN2CCCCC2
inchi:
InChI=1/C18H27NO2.ClH/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19;/h7-10H,2-6,11-15H2,1H3;1H


name: Diminazene
cas: 536-71-0
chebiid: CHEBI:81724
chemspiderid: 2264
dtxsid: DTXSID7043792
formula: C14H15N7
inchikey: XNYZHCFCZNMTFY-UHFFFAOYSA-N
norman_susdat_id: NS00011721
pubchem_cid: 2354
smiles: c1cc(ccc1C(=N)N)N/N=N/c2ccc(cc2)C(=N)N
inchi:
InChI=1S/C14H15N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)(H,19,20)


name: Eucatropine hydrochloride
cas: 536-93-6
formula: C17H25NO3.ClH
inchikey: VWENUKHWZBZSLW-UHFFFAOYSA-N
norman_susdat_id: NS00079940
smiles: Cl.CC1CC(CC(C)(C)N1C)OC(=O)C(O)c2ccccc2
inchi:
InChI=1/C17H25NO3.ClH/c1-12-10-14(11-17(2,3)18(12)4)21-16(20)15(19)13-8-6-5-7-9-13;/h5-9,12,14-15,19H,10-11H2,1-4H3;1H


name: (S)-5-[(4-amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid
cas: 53602-84-9
formula: C12H13N3O7
inchikey: AHFFWTMLFDZSOF-QMMMGPOBSA-N
norman_susdat_id: NS00088817
smiles: N[C@@H](CCC(=O)Nc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(=O)O
inchi:
InChI=1/C12H13N3O7/c13-8(12(19)20)2-4-10(16)14-6-1-3-9(15(21)22)7(5-6)11(17)18/h1,3,5,8H,2,4,13H2,(H,14,16)(H,17,18)(H,19,20)


name: Disodium 8-hydroxy-7-[(4-sulphonato-1-naphthyl)azo]quinoline-5-sulphonate
cas: 53611-17-9
formula: C19H13N3O7S2.2Na
inchikey: GYRHOVMZMGPIER-UHFFFAOYSA-L
norman_susdat_id: NS00089023
smiles: [Na+].[Na+].[O-]S(=O)(=O)c4ccc(N=Nc1cc(c2cccnc2c1O)S([O-])(=O)=O)c3ccccc34
inchi:
InChI=1/C19H13N3O7S2.2Na/c23-19-15(10-17(31(27,28)29)13-6-3-9-20-18(13)19)22-21-14-7-8-16(30(24,25)26)12-5-2-1-4-11(12)14;;/h1-10,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2


name: Octadecanamide, N,N'-[1,2-ethanediylbis(imino-2,1-ethanediyl)]bis-
cas: 53620-54-5
chemspiderid: 94383
dtxsid: DTXSID4068870
formula: C42H86N4O2
inchikey: KWLJEKOMAZTKJG-UHFFFAOYSA-N
norman_susdat_id: NS00022323
pubchem_cid: 104547
smiles: CCCCCCCCCCCCCCCCCC(=O)NCCNCCNCCNC(=O)CCCCCCCCCCCCCCCCC
inchi:
InChI=1S/C42H86N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(47)45-39-37-43-35-36-44-38-40-46-42(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43-44H,3-40H2,1-2H3,(H,45,47)(H,46,48)


name: N,N'-[ethylenebis(iminoethylene)]distearamide monoacetate
cas: 53620-55-6
formula: C42H86N4O2.C2H4O2
inchikey: JMNRZPJMNXPBCQ-UHFFFAOYSA-N
norman_susdat_id: NS00089024
smiles: CCCCCCCCCCCCCCCCCC(=O)NCCNCCNCCNC(=O)CCCCCCCCCCCCCCCCC.CC(=O)O
inchi:
InChI=1/C42H86N4O2.C2H4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(47)45-39-37-43-35-36-44-38-40-46-42(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2(3)4/h43-44H,3-40H2,1-2H3,(H,45,47)(H,46,48);1H3,(H,3,4)


name: 2,2-bis[(allyloxy)methyl]butyl hydrogen maleate
cas: 53632-09-0
dtxsid: DTXSID70968401
formula: C16H24O6
inchikey: UFCISMKNGKHPKI-FPLPWBNLSA-N
norman_susdat_id: NS00057732
pubchem_cid: 21117860
smiles: O=C(O)C=CC(=O)OCC(COCC=C)(COCC=C)CC
inchi:
InChI=1/C16H24O6/c1-4-9-20-11-16(6-3,12-21-10-5-2)13-22-15(19)8-7-14(17)18/h4-5,7-8H,1-2,6,9-13H2,3H3,(H,17,18)


name: Tris(2-ethoxyethanolato-O,O')aluminium
cas: 53632-65-8
formula: C12H27AlO6
inchikey: GUZZRKYIWINGPA-UHFFFAOYSA-N
norman_susdat_id: NS00089025
smiles: CCOCCO[Al](OCCOCC)OCCOCC
inchi:
InChI=1/3C4H9O2.Al/c3*1-2-6-4-3-5;/h3*2-4H2,1H3;/q3*-1;+3/rC12H27AlO6/c1-4-14-7-10-17-13(18-11-8-15-5-2)19-12-9-16-6-3/h4-12H2,1-3H3


name: Benzo[b]thiophen-3(2H)-one, 6-methyl-2-(3-oxobenzo[b]thien-2(3H)-ylidene)-
cas: 53633-35-5
chemspiderid: 2299133
dtxsid: DTXSID9068873
formula: C17H10O2S2
inchikey: GWJBKRMAUGITRP-UHFFFAOYSA-N
norman_susdat_id: NS00032797
pubchem_cid: 103812
smiles: Cc1cc2c(cc1)C(=O)/C(=C1/Sc3c(cccc3)C1=O)/S2
inchi:
InChI=1S/C17H10O2S2/c1-9-6-7-11-13(8-9)21-17(15(11)19)16-14(18)10-4-2-3-5-12(10)20-16/h2-8H,1H3/b17-16-


name: Benzo[b]thiophen-3(2H)-one, 2-[[4-(dimethylamino)phenyl]imino]-
cas: 53633-39-9
chemspiderid: 93725
dtxsid: DTXSID4068874
formula: C16H14N2O1S1
inchikey: XMGJTUPJPBHYCF-UHFFFAOYSA-N
norman_susdat_id: NS00032798
pubchem_cid: 103813
smiles: CN(C)c1ccc(cc1)N=C1Sc2c(cccc2)C1=O
inchi:
InChI=1S/C16H14N2OS/c1-18(2)12-9-7-11(8-10-12)17-16-15(19)13-5-3-4-6-14(13)20-16/h3-10H,1-2H3/b17-16+


cas: 53633-54-8
dtxsid: DTXSID0041303
norman_susdat_id: NS00075862
name:
2-Propenoic acid, 2-methyl-, 2-(dimethylamino)ethyl ester, polymer with 1-ethenyl-2-pyrrolidinone, compd. with diethyl sulfate


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,11,11,12,12,13,13,14,14,14-Hexacosafluorotetradecane
cas: 53638-09-8
dtxsid: DTXSID30895345
formula: C14H4F26
inchikey: CFRLBNSVJIEGSV-UHFFFAOYSA-N
norman_susdat_id: NS00110022
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)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
inchi:
InChI=1S/C14H4F26/c15-3(16,1-2-4(17,18)6(21,22)11(31,32)13(35,36)37)5(19,20)7(23,24)8(25,26)9(27,28)10(29,30)12(33,34)14(38,39)40/h1-2H2


name: 1-Iodo-1,2-bis(perfluoro-n-butyl)ethane
cas: 53638-10-1
dtxsid: DTXSID30379418
formula: C10H3F18I
inchikey: ZDRHSXVFEQIXGS-UHFFFAOYSA-N
norman_susdat_id: NS00109853
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C10H3F18I/c11-3(12,5(15,16)7(19,20)9(23,24)25)1-2(29)4(13,14)6(17,18)8(21,22)10(26,27)28/h2H,1H2


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,9,9,10,10,11,11,12,12,13,13,14,14,14-Hexacosafluoro-7-iodotetradecane
cas: 53638-11-2
dtxsid: DTXSID30895401
formula: C14H3F26I
inchikey: VNKUHJSRWROOHW-UHFFFAOYSA-N
norman_susdat_id: NS00110027
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1/C14H3F26I/c15-3(16,5(19,20)7(23,24)9(27,28)11(31,32)13(35,36)37)1-2(41)4(17,18)6(21,22)8(25,26)10(29,30)12(33,34)14(38,39)40/h2H,1H2


cas: 53638-12-3
dtxsid: DTXSID70895501
formula: C18H3F34I
inchikey: LMJIUSRWSARGTG-UHFFFAOYSA-N
norman_susdat_id: NS00111410
name:
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-Tetratriacontafluoro-9-iodooctadecane

inchi:
InChI=1/C18H3F34I/c19-3(20,5(23,24)7(27,28)9(31,32)11(35,36)13(39,40)15(43,44)17(47,48)49)1-2(53)4(21,22)6(25,26)8(29,30)10(33,34)12(37,38)14(41,42)16(45,46)18(50,51)52/h2H,1H2

smiles:
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)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: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,11,11,12,12,13,13,14,14,14-Hexacosafluoro-9-iodotetradecane
cas: 53638-13-4
dtxsid: DTXSID90895402
formula: C14H3F26I
inchikey: UXTBTNPWSKVSDW-UHFFFAOYSA-N
norman_susdat_id: NS00112085
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)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/C14H3F26I/c15-3(16,5(19,20)11(31,32)13(35,36)37)1-2(41)4(17,18)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)12(33,34)14(38,39)40/h2H,1H2


name: 1,1,1,2,2,3,3,4,4,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Pentacosafluorotetradec-6-ene
cas: 53638-14-5
dtxsid: DTXSID70895561
formula: C14H3F25
inchikey: RPCHUJWKTVLPOH-UHFFFAOYSA-N
norman_susdat_id: NS00111416
smiles: FC(=CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C14H3F25/c15-3(1-2-4(16,17)6(20,21)11(30,31)13(34,35)36)5(18,19)7(22,23)8(24,25)9(26,27)10(28,29)12(32,33)14(37,38)39/h1H,2H2


name: 4-Methylumbelliferyl-N,N-diacetylchitobioside
cas: 53643-12-2
dtxsid: DTXSID30201881
formula: C26H34N2O13
inchikey: UPSFMJHZUCSEHU-JYGUBCOQSA-N
norman_susdat_id: NS00071251
pubchem_cid: 171284
inchi:
InChI=1S/C26H34N2O13/c1-10-6-18(33)38-15-7-13(4-5-14(10)15)37-25-20(28-12(3)32)23(36)24(17(9-30)40-25)41-26-19(27-11(2)31)22(35)21(34)16(8-29)39-26/h4-7,16-17,19-26,29-30,34-36H,8-9H2,1-3H3,(H,27,31)(H,28,32)/t16-,17-,19-,20-,21-,22-,23-,24-,25-,26+/m1/s1

smiles:
CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@@H](Oc3ccc4c(C)cc(=O)oc4c3)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O


name: Vindesine
cas: 53643-48-4
chebiid: CHEBI:36373
chemspiderid: 4447682
dtxsid: DTXSID6023739
formula: C43H55N5O7
inchikey: HHJUWIANJFBDHT-KOTLKJBCSA-N
norman_susdat_id: NS00032802
pubchem_cid: 40839
inchi:
InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35-,36+,39-,40+,41+,42+,43-/m1/s1

smiles:
CC[C@]1(O)C[C@H]2CN(C1)CCc1c([nH]c3c1cccc3)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@@]32CCN2CC=C[C@](CC)([C@@H]32)[C@@H](O)[C@]1(O)C(=O)N


name: Dezocine
cas: 53648-55-8
chebiid: CHEBI:4474
dtxsid: DTXSID2022911
formula: C16H23NO
inchikey: VTMVHDZWSFQSQP-VBNZEHGJSA-N
norman_susdat_id: NS00069349
pubchem_cid: 3033053
smiles: C[C@@]12CCCCC[C@@H](Cc3ccc(O)cc31)[C@@H]2N
inchi:
InChI=1S/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/t12-,15-,16+/m0/s1


cas: 53655-17-7
dtxsid: DTXSID9068875
formula: C39H34Cl2N3S2
inchikey: UVLDECUUBLLYRG-UHFFFAOYSA-M
norman_susdat_id: NS00058772
pubchem_cid: NA
name:
5-chloro-2-[2-[3-[(5-chloro-3-ethyl-3H-benzothiazol-2-ylidene)ethylidene]-2-(diphenylamino)cyclopent-1-en-1-yl]vinyl]-3-ethylbenzothiazolium perchlorate

inchi:
InChI=1/C39H34Cl2N3S2.ClHO4/c1-3-42-33-25-29(40)19-21-35(33)45-37(42)23-17-27-15-16-28(18-24-38-43(4-2)34-26-30(41)20-22-36(34)46-38)39(27)44(31-11-7-5-8-12-31)32-13-9-6-10-14-32;2-1(3,4)5/h5-14,17-26H,3-4,15-16H2,1-2H3;(H,2,3,4,5)/q+1;/p-1

smiles:
O=Cl(=O)(=O)[O-].ClC1=CC=C2SC(=CC=C3C(=C(C=CC=4SC=5C=CC(Cl)=CC5[N+]4CC)CC3)N(C=6C=CC=CC6)C=7C=CC=CC7)N(C2=C1)CC


name: 6-O-Isobutyryl-butyrylhelenalin
cas: 53658-84-7
chemspiderid: 8171443
dtxsid: DTXSID60201894
formula: C17H24O5
inchikey: XNUKPHBHHJFWOV-NMBQJPEOSA-N
norman_susdat_id: NS00094755
pubchem_cid: 9996862
smiles: CC(C)C(=O)O[C@@H]1[C@@H]2[C@H](C[C@H](C)[C@H]3C=CO[C@]13C)OOC2=C
inchi:
InChI=1S/C17H24O5/c1-9(2)16(18)20-15-14-11(4)21-22-13(14)8-10(3)12-6-7-19-17(12,15)5/h6-7,9-10,12-15H,4,8H2,1-3,5H3/t10-,12+,13-,14-,15+,17-/m0/s1


name: Eribaxaban
cas: 536748-46-6
chebiid: CHEBI:140420
dtxsid: DTXSID60201915
formula: C24H22ClFN4O4
inchikey: QQBKAVAGLMGMHI-WIYYLYMNSA-N
norman_susdat_id: NS00069290
pubchem_cid: 11634458
smiles: CO[C@@H]1C[C@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1
inchi:
InChI=1S/C24H22ClFN4O4/c1-34-18-13-21(30(14-18)24(33)27-16-7-5-15(25)6-8-16)23(32)28-20-10-9-17(12-19(20)26)29-11-3-2-4-22(29)31/h2-12,18,21H,13-14H2,1H3,(H,27,33)(H,28,32)/t18-,21-/m1/s1


cas: 536759-91-8
chemspiderid: 9886512
dtxsid: DTXSID10470997
formula: C22H20N4O6
inchikey: RQNAOIQEGPVYTC-UHFFFAOYSA-N
norman_susdat_id: NS00006680
pubchem_cid: 11711790
smiles: CCOC(=O)c1nn(c2c1CCN(C2=O)c1ccc(cc1)[N+]([O-])=O)-c1ccc(OC)cc1
name:
Ethyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylate

inchi:
InChI=1S/C22H20N4O6/c1-3-32-22(28)19-18-12-13-24(14-4-6-16(7-5-14)26(29)30)21(27)20(18)25(23-19)15-8-10-17(31-2)11-9-15/h4-11H,3,12-13H2,1-2H3


name: N2-[N-(N-acetylmuramoyl)-L-alanyl]-D-a-glutamine
cas: 53678-77-6
dtxsid: DTXSID90897421
formula: C19H32N4O11
inchikey: BSOQXXWZTUDTEL-QAQREVAFSA-N
norman_susdat_id: NS00057787
pubchem_cid: 11620162
smiles: O=C(O)CCC(NC(=O)C(NC(=O)C(OC1C(O)C(OC(O)C1NC(=O)C)CO)C)C)C(=O)N
inchi:
InChI=1/C19H32N4O11/c1-7(17(30)23-10(16(20)29)4-5-12(26)27)21-18(31)8(2)33-15-13(22-9(3)25)19(32)34-11(6-24)14(15)28/h7-8,10-11,13-15,19,24,28,32H,4-6H2,1-3H3,(H2,20,29)(H,21,31)(H,22,25)(H,23,30)(H,26,27)


name: 1,1'(Dodecane-1,12-diyl)dibenzene
cas: 5368-74-1
chemspiderid: 71651
dtxsid: DTXSID80201917
formula: C24H34
inchikey: HPRCVSQCDUCIIA-UHFFFAOYSA-N
norman_susdat_id: NS00032811
pubchem_cid: 79331
smiles: C(CCCCCCc1ccccc1)CCCCCc1ccccc1
inchi:
InChI=1S/C24H34/c1(3-5-7-11-17-23-19-13-9-14-20-23)2-4-6-8-12-18-24-21-15-10-16-22-24/h9-10,13-16,19-22H,1-8,11-12,17-18H2


name: 2-(N-Ethyl-4-formylanilino)ethyl benzoate
cas: 53683-41-3
chemspiderid: 94399
dtxsid: DTXSID20201936
formula: C18H19N1O3
inchikey: TYZURZJBRCXDGB-UHFFFAOYSA-N
norman_susdat_id: NS00032810
pubchem_cid: 104564
smiles: CCN(CCOC(=O)c1ccccc1)c1ccc(C=O)cc1
inchi:
InChI=1S/C18H19NO3/c1-2-19(17-10-8-15(14-20)9-11-17)12-13-22-18(21)16-6-4-3-5-7-16/h3-11,14H,2,12-13H2,1H3


name: Trisodium 7-hydroxynaphthalene-1,3,6-trisulphonate
cas: 53683-45-7
formula: C10H8O10S3.3Na
inchikey: KNUSVUNSRWEFEO-UHFFFAOYSA-K
norman_susdat_id: NS00089046
smiles: [Na+].[Na+].[Na+].Oc1cc2c(cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
inchi:
InChI=1/C10H8O10S3.3Na/c11-8-4-7-5(2-10(8)23(18,19)20)1-6(21(12,13)14)3-9(7)22(15,16)17;;;/h1-4,11H,(H,12,13,14)(H,15,16,17)(H,18,19,20);;;/q;3*+1/p-3


name: Ailanthinone
cas: 53683-73-1
chebiid: CHEBI:2521
chemspiderid: 441784
formula: C25H34O9
inchikey: GCIFFNDSOLTCAI-FPUKFSPFSA-N
norman_susdat_id: NS00094260
pubchem_cid: 390378
smiles:
CCC(C)C(=O)O[C@@H]1[C@H]2[C@H]([C@H]([C@]3([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C


name: Dicalcium iron(2+) bis[2-hydroxypropane-1,2,3-tricarboxylate]
cas: 53684-61-0
formula: C6H8O7.Ca.1/2Fe
inchikey: HSBFYEQJGSVAJW-UHFFFAOYSA-H
norman_susdat_id: NS00089524
smiles: [Ca+2].[Ca+2].[Fe+2].OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-].OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-]
inchi:
InChI=1/2C6H8O7.2Ca.Fe/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6


name: SORBETH-6
cas: 53694-15-8
chemspiderid: 56025
formula: C18H38O12
inchikey: VDQWQTYEEJHNSB-UHFFFAOYSA-N
norman_susdat_id: NS00014097
pubchem_cid: 62213
smiles: OCCOCC(OCCO)C(OCCO)C(OCCO)C(COCCO)OCCO
inchi:
InChI=1S/C18H38O12/c19-1-7-25-13-15(27-9-3-21)17(29-11-5-23)18(30-12-6-24)16(28-10-4-22)14-26-8-2-20/h15-24H,1-14H2


name: Amiclenomycin
cas: 53696-70-1
dtxsid: DTXSID30905731
formula: C10H16N2O2
inchikey: LAJWZJCOWPUSOA-HACHORDNSA-N
norman_susdat_id: NS00068741
pubchem_cid: 99594
smiles: NC1C=CC(CC[C@H](N)C(=O)O)C=C1
inchi:
InChI=1S/C10H16N2O2/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-2,4-5,7-9H,3,6,11-12H2,(H,13,14)/t7?,8?,9-/m0/s1


name: Evernic acid
cas: 537-09-7
chebiid: CHEBI:111284
chemspiderid: 10372
dtxsid: DTXSID20201956
formula: C17H16O7
inchikey: GODLCSLPZIBRMG-UHFFFAOYSA-N
norman_susdat_id: NS00018299
pubchem_cid: 10829
smiles: CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)O)O)OC
inchi:
InChI=1S/C17H16O7/c1-8-5-11(7-12(18)14(8)16(20)21)24-17(22)15-9(2)4-10(23-3)6-13(15)19/h4-7,18-19H,1-3H3,(H,20,21)


name: Diperodon hydrochloride
cas: 537-12-2
formula: C22H27N3O4.ClH
inchikey: OWULVAZDMWJBLB-UHFFFAOYSA-N
norman_susdat_id: NS00079941
smiles: Cl.O=C(Nc1ccccc1)OCC(CN2CCCCC2)OC(=O)Nc3ccccc3
inchi:
InChI=1/C22H27N3O4.ClH/c26-21(23-18-10-4-1-5-11-18)28-17-20(16-25-14-8-3-9-15-25)29-22(27)24-19-12-6-2-7-13-19;/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,23,26)(H,24,27);1H


name: Chlorproguanil
cas: 537-21-3
chebiid: CHEBI:135192
chemspiderid: 20950
dtxsid: DTXSID5022807
formula: C11H15Cl2N5
inchikey: ISZNZKHCRKXXAU-UHFFFAOYSA-N
norman_susdat_id: NS00032828
pubchem_cid: 9571037
smiles: [Cl-].CC(C)[NH2+]C(=NC(=Nc1cc(Cl)c(Cl)cc1)N)N
inchi:
InChI=1S/C11H15Cl2N5/c1-6(2)16-10(14)18-11(15)17-7-3-4-8(12)9(13)5-7/h3-6H,1-2H3,(H5,14,15,16,17,18)


name: 1,2,3-propanetriyl tris[(E)-9-octadecenoate]
cas: 537-39-3
chebiid: CHEBI:53759
formula: C57H104O6
inchikey: PHYFQTYBJUILEZ-WUOFIQDXSA-N
norman_susdat_id: NS00080206
smiles: CCCCCCCC\C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\CCCCCCCC)OC(=O)CCCCCCC\C=C\CCCCCCCC
inchi:
InChI=1/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3


name: Trilinolein C18:2
cas: 537-40-6
chebiid: CHEBI:75844
chemspiderid: 4479674
dtxsid: DTXSID1042653
formula: C57H98O6
inchikey: HBOQXIRUPVQLKX-BBWANDEASA-N
norman_susdat_id: NS00014181
pubchem_cid: 5322095
smiles: CCCCC/C=CCC=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=C/C/C=CCCCCC)OC(=O)CCCCCCCC=C/C/C=CCCCCC
inchi:
InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,54H,4-15,22-24,31-53H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-


name: Di-p-tolylmercury
cas: 537-64-4
formula: C14H14Hg
inchikey: DYGWZUBGVKYLJJ-UHFFFAOYSA-N
norman_susdat_id: NS00079942
smiles: Cc1ccc([Hg]c2ccc(C)cc2)cc1
inchi:
InChI=1/2C7H7.Hg/c2*1-7-5-3-2-4-6-7;/h2*3-6H,1H3;/rC14H14Hg/c1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14/h3-10H,1-2H3


name: Dichlorochromopyrrolic acid
cas: 537041-76-2
chebiid: CHEBI:59196
dtxsid: DTXSID90649462
formula: C22H13Cl2N3O4
inchikey: OAMCCJASDLMTOO-UHFFFAOYSA-N
norman_susdat_id: NS00072743
pubchem_cid: 25246329
smiles: O=C(O)c1[nH]c(C(=O)O)c(-c2c[nH]c3c(Cl)cccc23)c1-c1c[nH]c2c(Cl)cccc12
inchi:
InChI=1S/C22H13Cl2N3O4/c23-13-5-1-3-9-11(7-25-17(9)13)15-16(20(22(30)31)27-19(15)21(28)29)12-8-26-18-10(12)4-2-6-14(18)24/h1-8,25-27H,(H,28,29)(H,30,31)


cas: 53713-87-4
dtxsid: DTXSID70895445
formula: C16H3F30I
inchikey: PYZYVYJSLXQWJG-UHFFFAOYSA-N
norman_susdat_id: NS00111405
name:
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,11,11,12,12,13,13,14,14,15,15,16,16,16-Triacontafluoro-9-iodohexadecane

inchi:
InChI=1/C16H3F30I/c17-3(18,5(21,22)7(25,26)11(33,34)13(37,38)15(41,42)43)1-2(47)4(19,20)6(23,24)8(27,28)9(29,30)10(31,32)12(35,36)14(39,40)16(44,45)46/h2H,1H2

smiles:
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)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: 2,2'-[sulphonylbis[(2,6-dibromo-4,1-phenylene)oxy]]bisethanol
cas: 53714-39-9
dtxsid: DTXSID60201970
formula: C16H14Br4O6S
inchikey: OFBQIWFJRDGFEK-UHFFFAOYSA-N
norman_susdat_id: NS00057383
pubchem_cid: 104566
smiles: O=S(=O)(C1=CC(Br)=C(OCCO)C(Br)=C1)C2=CC(Br)=C(OCCO)C(Br)=C2
inchi:
InChI=1/C16H14Br4O6S/c17-11-5-9(6-12(18)15(11)25-3-1-21)27(23,24)10-7-13(19)16(14(20)8-10)26-4-2-22/h5-8,21-22H,1-4H2


name: Leuprorelin
cas: 53714-56-0
chemspiderid: 571356
dtxsid: DTXSID50872411
formula: C59H84N16O12
inchikey: GFIJNRVAKGFPGQ-UHFFFAOYSA-N
norman_susdat_id: NS00003681
pubchem_cid: 3911
inchi:
InChI=1S/C59H84N16O12/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64)

smiles:
CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1


name: 11ß,17-dihydroxypregn-4-ene-3,20-dione 21-[(1-benzyl-1H-indazol-3-yl)oxy]acetate
cas: 53716-43-1
dtxsid: DTXSID00968474
formula: C37H42N2O7
inchikey: DYVIEGCPUPGXOH-UHFFFAOYSA-N
norman_susdat_id: NS00057789
pubchem_cid: NA
smiles: O=C(OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C)COC5=NN(C=6C=CC=CC56)CC=7C=CC=CC7
inchi:
InChI=1/C37H42N2O7/c1-35-16-14-25(40)18-24(35)12-13-26-28-15-17-37(44,36(28,2)19-30(41)33(26)35)31(42)21-45-32(43)22-46-34-27-10-6-7-11-29(27)39(38-34)20-23-8-4-3-5-9-23/h3-11,18,26,28,30,33,41,44H,12-17,19-22H2,1-2H3


name: Rociverine
cas: 53716-44-2
formula: C20H37NO3
inchikey: XPYLKZZOBVLVHB-WVGSSIFTSA-N
norman_susdat_id: NS00057384
pubchem_cid: 9949802
smiles: O=C(OC(C)CN(CC)CC)C1CCCCC1(O)C2CCCCC2
inchi:
InChI=1/C20H37NO3/c1-4-21(5-2)15-16(3)24-19(22)18-13-9-10-14-20(18,23)17-11-7-6-8-12-17/h16-18,23H,4-15H2,1-3H3


name: Carprofen
cas: 53716-49-7
chebiid: CHEBI:364453
chemspiderid: 2483
dtxsid: DTXSID1045871
formula: C15H12Cl1N1O2
inchikey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
norman_susdat_id: NS00008183
pubchem_cid: 2581
smiles: CC(C(O)=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc21
inchi:
InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)


name: Oxfendazole
cas: 53716-50-0
chebiid: CHEBI:35812
chemspiderid: 37316
dtxsid: DTXSID9044112
formula: C15H13N3O3S1
inchikey: BEZZFPOZAYTVHN-UHFFFAOYSA-N
norman_susdat_id: NS00010597
pubchem_cid: 40854
smiles: COC(=O)Nc1[nH]c2ccc(cc2n1)S(=O)c3ccccc3
inchi:
InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)


name: 6'-(tert-Butyl)-2',3'-dihydro-3',3'-dimethylspiro(cyclohexane-1,1'-(1H)indene)-5'-ol
cas: 53718-34-6
chemspiderid: 71253
dtxsid: DTXSID80201977
formula: C20H30O1
inchikey: CQDLYCCFORGHSV-UHFFFAOYSA-N
norman_susdat_id: NS00032825
pubchem_cid: 104573
smiles: CC(C)(C)c1cc2c(cc1O)C(C)(C)CC12CCCCC1
inchi:
InChI=1S/C20H30O/c1-18(2,3)16-11-15-14(12-17(16)21)19(4,5)13-20(15)9-7-6-8-10-20/h11-12,21H,6-10,13H2,1-5H3


name: 1,2,3,6,7,8-Hexahydro-1,1,3,3,6,6,8,8-octamethyl-as-indacen-4-ol
cas: 53718-37-9
chemspiderid: 94410
dtxsid: DTXSID00201979
formula: C20H30O1
inchikey: QZWNGYFKEJRJAG-UHFFFAOYSA-N
norman_susdat_id: NS00032827
pubchem_cid: 104575
smiles: CC1(C)CC(C)(C)c2c3c(c(O)cc12)C(C)(C)CC3(C)C
inchi:
InChI=1S/C20H30O/c1-17(2)10-18(3,4)14-12(17)9-13(21)15-16(14)20(7,8)11-19(15,5)6/h9,21H,10-11H2,1-8H3


name: Trichlophenidine
cas: 53720-80-2
chemspiderid: 84220
dtxsid: DTXSID60201990
formula: C16H13Cl5N2
inchikey: NFQIYHPAGNZAOO-UHFFFAOYSA-N
norman_susdat_id: NS00022327
pubchem_cid: 93289
smiles: Clc1cc(ccc1)N1CCN(C1C(Cl)(Cl)Cl)c1cc(Cl)ccc1
inchi:
InChI=1S/C16H13Cl5N2/c17-11-3-1-5-13(9-11)22-7-8-23(15(22)16(19,20)21)14-6-2-4-12(18)10-14/h1-6,9-10,15H,7-8H2


name: 2-hydroxy-3,5-bis(1-phenylethyl)benzoic Acid
cas: 53721-15-6
chemspiderid: 93742
dtxsid: DTXSID40276005
formula: C23H22O3
inchikey: UXDLAKCKZCACAX-UHFFFAOYSA-N
norman_susdat_id: NS00040725
pubchem_cid: 103830
smiles: CC(c1ccccc1)c1cc(C(C)c2ccccc2)c(O)c(c1)C(O)=O
inchi:
InChI=1S/C23H22O3/c1-15(17-9-5-3-6-10-17)19-13-20(22(24)21(14-19)23(25)26)16(2)18-11-7-4-8-12-18/h3-16,24H,1-2H3,(H,25,26)


name: 2-(3,4-dihydroxyphenyl)-7-(ß-D-glucopyranosyloxy)-5-hydroxy-4H-1-benzopyran-4-one
cas: 5373-11-5
chebiid: CHEBI:27994
formula: C21H20O11
inchikey: PEFNSGRTCBGNAN-QNDFHXLGSA-N
norman_susdat_id: NS00043563
pubchem_cid: 5280637
smiles: O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=C(O)C4
inchi:
InChI=1/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2


cas: 53735-71-0
chebiid: CHEBI:63507
dtxsid: DTXSID90968504
formula: C31H46O9
inchikey: QWTDCDSWAVIWER-DVZRJHCKSA-N
norman_susdat_id: NS00056860
pubchem_cid: 21117864
smiles: O=C1OCC(=C1)C2C(OC(=O)C)CC3(O)C4CCC5CC(OC6OC(C)C(O)C(O)C6)CCC5(C)C4CCC23C
name:
(3ß,5ß,16ß)-3-[(2,6-dideoxy-ß-D-ribo-hexopyranosyl)oxy]-14,16-dihydroxycard-20(22)-enolide 16-acetate

inchi:
InChI=1/C31H46O9/c1-16-28(35)23(33)13-26(38-16)40-20-7-9-29(3)19(12-20)5-6-22-21(29)8-10-30(4)27(18-11-25(34)37-15-18)24(39-17(2)32)14-31(22,30)36/h11,16,19-24,26-28,33,35-36H,5-10,12-15H2,1-4H3


cas: 53735-73-2
formula: C30H44O9
inchikey: IOXIBFLACIBMNF-UHFFFAOYSA-N
norman_susdat_id: NS00056766
pubchem_cid: NA
smiles: O=COC1CC2(O)C3CCC4CC(OC5OC(C)C(O)C(O)C5)CCC4(C)C3CCC2(C)C1C6=CC(=O)OC6
name:
(3ß,5ß,16ß)-3-[(2,6-dideoxy-ß-D-ribo-hexopyranosyl)oxy]-14,16-dihydroxycard-20(22)-enolide 16-formate

inchi:
InChI=1/C30H44O9/c1-16-27(34)22(32)12-25(38-16)39-19-6-8-28(2)18(11-19)4-5-21-20(28)7-9-29(3)26(17-10-24(33)36-14-17)23(37-15-31)13-30(21,29)35/h10,15-16,18-23,25-27,32,34-35H,4-9,11-14H2,1-3H3


name: Disodium 4,4'-(1,10-phenanthroline-4,7-diyl)bis(benzenesulphonate)
cas: 53744-42-6
chebiid: CHEBI:78157
formula: C24H16N2O6S2
inchikey: PCNDSIWXTYFWIA-UHFFFAOYSA-L
norman_susdat_id: NS00056767
pubchem_cid: 104312
smiles: [Na+].[Na+].O=S(=O)([O-])C=1C=CC(=CC1)C=2C=CN=C3C=4N=CC=C(C=5C=CC(=CC5)S(=O)(=O)[O-])C4C=CC32
inchi:
InChI=1/C24H16N2O6S2.2Na/c27-33(28,29)17-5-1-15(2-6-17)19-11-13-25-23-21(19)9-10-22-20(12-14-26-24(22)23)16-3-7-18(8-4-16)34(30,31)32;;/h1-14H,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2


name: Tris(heptane-3,5-dionato-O,O')chromium
cas: 53749-20-5
formula: C21H33CrO6
inchikey: DFLHBJKIRPNMKH-UHFFFAOYSA-K
norman_susdat_id: NS00088540
smiles: CCC(=O)C=C(CC)O[Cr](OC(=CC(=O)CC)CC)OC(=CC(=O)CC)CC
inchi:
InChI=1/3C7H12O2.Cr/c3*1-3-6(8)5-7(9)4-2;/h3*5,8H,3-4H2,1-2H3;/q;;;+3/p-3/rC21H33CrO6/c1-7-16(23)13-19(10-4)26-22(27-20(11-5)14-17(24)8-2)28-21(12-6)15-18(25)9-3/h13-15H,7-12H2,1-6H3


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,9,9,10,10,11,11,12,12,13,13,14,14,14-Hexacosafluorotetradecane
cas: 53749-64-7
dtxsid: DTXSID00895332
formula: C14H4F26
inchikey: ZPTLSCUEQZRKEY-UHFFFAOYSA-N
norman_susdat_id: NS00108962
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C14H4F26/c15-3(16,5(19,20)7(23,24)9(27,28)11(31,32)13(35,36)37)1-2-4(17,18)6(21,22)8(25,26)10(29,30)12(33,34)14(38,39)40/h1-2H2


name: trans-Clovamide
cas: 53755-02-5
chemspiderid: 5005898
formula: C18H17N1O7
inchikey: GPZFXSWMDFBRGS-UXONFWTHSA-N
norman_susdat_id: NS00018313
pubchem_cid: 6506968
smiles: C1=CC(=C(C=C1CC(C(=O)O)NC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
inchi:
InChI=1S/C18H17NO7/c20-13-4-1-10(8-15(13)22)3-6-17(24)19-12(18(25)26)7-11-2-5-14(21)16(23)9-11/h1-6,8-9,12,20-23H,7H2,(H,19,24)(H,25,26)/b6-3+/t12-/m0/s1


name: 6'-N-acetylsisomicin
cas: 53759-83-4
dtxsid: DTXSID20968532
formula: C21H39N5O8
inchikey: MPHWRXDRITYEGT-UHFFFAOYSA-N
norman_susdat_id: NS00057711
pubchem_cid: 103824
smiles: O=C(NCC=1OC(OC2(C)COC(OC3C(O)C(O)C(N)CC3N)C(O)C2NC)C(N)CC1)C
inchi:
InChI=1/C21H39N5O8/c1-9(27)26-7-10-4-5-11(22)19(32-10)34-21(2)8-31-20(16(30)18(21)25-3)33-17-13(24)6-12(23)14(28)15(17)29/h4,11-20,25,28-30H,5-8,22-24H2,1-3H3,(H,26,27)


name: N-(4-aminophenyl)benzene-1,4-diamine sulphate (1:1)
cas: 53760-27-3
formula: C12H13N3.H2O4S
inchikey: OOZQLPDAELLDNY-UHFFFAOYSA-L
norman_susdat_id: NS00089007
smiles: Nc1ccc(Nc2ccc(N)cc2)cc1.[O-]S(=O)(=O)[O-]
inchi:
InChI=1/C12H13N3.H2O4S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;1-5(2,3)4/h1-8,15H,13-14H2;(H2,1,2,3,4)/p-2


name: (5a,6a)-7,8-didehydro-4,5-epoxymorphinan-3,6-diol hydrochloride
cas: 537-67-8
formula: C16H17NO3.ClH
inchikey: HQNHDHNPDOTERW-VIGPQYPBSA-N
norman_susdat_id: NS00083503
smiles: Cl.O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3)c45
inchi:
InChI=1/C16H17NO3.ClH/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15;/h1-4,9-10,12,15,17-19H,5-7H2;1H


name: 2-(2,4-Dioxo-3,4-dihydroquinazolin-1(2H)-yl)benzoic acid
cas: 537693-30-4
chemspiderid: 28572952
dtxsid: DTXSID40788476
formula: C15H10N2O4
inchikey: AQDIPTUVOCVNKW-UHFFFAOYSA-N
norman_susdat_id: NS00040920
pubchem_cid: 71365041
smiles: OC(=O)c1ccccc1-n1c2ccccc2c(=O)[nH]c1=O
inchi:
InChI=1S/C15H10N2O4/c18-13-9-5-1-3-7-11(9)17(15(21)16-13)12-8-4-2-6-10(12)14(19)20/h1-8H,(H,19,20)(H,16,18,21)


name: Bis[2-hydroxy-4',5-bis(1-methyl-1-phenylethyl)[1,1'-biphenyl]-3-carboxylato-O2,O3]zinc
cas: 53770-51-7
formula: C62H58O6Zn
inchikey: MKBMEGWNGSRNHR-UHFFFAOYSA-L
norman_susdat_id: NS00088332
inchi:
InChI=1/2C31H30O3.Zn/c2*1-30(2,22-11-7-5-8-12-22)24-17-15-21(16-18-24)26-19-25(20-27(28(26)32)29(33)34)31(3,4)23-13-9-6-10-14-23;/h2*5-20,32H,1-4H3,(H,33,34);/q;;+2/p-2

smiles:
CC(C)(c1ccccc1)c2ccc(cc2)c3cc(cc(C(=O)O[Zn]OC(=O)c4cc(cc(c4O)c5ccc(cc5)C(C)(C)c6ccccc6)C(C)(C)c7ccccc7)c3O)C(C)(C)c8ccccc8


name: Zinc 3,5-bis(a-methylbenzyl)salicylate
cas: 53770-52-8
formula: C46H42O6Zn
inchikey: XTUPUYCJWKHGSW-UHFFFAOYSA-L
norman_susdat_id: NS00088607
inchi:
InChI=1/2C23H22O3.Zn/c2*1-15(17-9-5-3-6-10-17)19-13-20(22(24)21(14-19)23(25)26)16(2)18-11-7-4-8-12-18;/h2*3-16,24H,1-2H3,(H,25,26);/q;;+2/p-2

smiles:
[Zn+2].CC(c1ccccc1)c2cc(C(C)c3ccccc3)c(O)c(c2)C(=O)[O-].CC(c4ccccc4)c5cc(C(C)c6ccccc6)c(O)c(c5)C(=O)[O-]


name: Zuclopenthixol
cas: 53772-83-1
chebiid: CHEBI:51364
chemspiderid: 4470984
dtxsid: DTXSID3048233
formula: C22H25Cl1N2O1S1
inchikey: WFPIAZLQTJBIFN-DVZOWYKESA-N
norman_susdat_id: NS00005357
pubchem_cid: 5311507
smiles: OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(Cl)cc23)CC1
inchi:
InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5-


name: Disodium 1-phenyl-3-[[4-[(2-pyridylamino)sulphonyl]phenyl]amino]propane-1,3-disulphonate
cas: 53778-51-1
dtxsid: DTXSID20968557
formula: C20H21N3O8S3
inchikey: FBCSVCRUGIQTDR-UHFFFAOYSA-L
norman_susdat_id: NS00056417
pubchem_cid: 103832
smiles: [Na+].[Na+].O=S(=O)([O-])C(NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CC=C2)CC(C=3C=CC=CC3)S(=O)(=O)[O-]
inchi:
InChI=1/C20H21N3O8S3.2Na/c24-32(25,23-19-8-4-5-13-21-19)17-11-9-16(10-12-17)22-20(34(29,30)31)14-18(33(26,27)28)15-6-2-1-3-7-15;;/h1-13,18,20,22H,14H2,(H,21,23)(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2


name: Mefluidide
cas: 53780-34-0
chebiid: CHEBI:81930
chemspiderid: 37346
dtxsid: DTXSID7034709
formula: C11H13F3N2O3S1
inchikey: OKIBNKKYNPBDRS-UHFFFAOYSA-N
norman_susdat_id: NS00021199
pubchem_cid: 40896
smiles: CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C
inchi:
InChI=1S/C11H13F3N2O3S/c1-6-4-7(2)10(5-9(6)15-8(3)17)16-20(18,19)11(12,13)14/h4-5,16H,1-3H3,(H,15,17)


name: Tromantadine [INN:DCF]
cas: 53783-83-8
chebiid: CHEBI:135163
chemspiderid: 57947
dtxsid: DTXSID00202062
formula: C16H28N2O2
inchikey: UXQDWARBDDDTKG-UHFFFAOYSA-N
norman_susdat_id: NS00005906
pubchem_cid: 64377
smiles: CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2
inchi:
InChI=1S/C16H28N2O2/c1-18(2)3-4-20-11-15(19)17-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,3-11H2,1-2H3,(H,17,19)


name: Ethyl 4-((4-chloro-2-nitrophenyl)amino)piperidine-1-carboxylate
cas: 53786-44-0
chemspiderid: 94441
dtxsid: DTXSID00202067
formula: C14H18Cl1N3O4
inchikey: GMDPPHXPURQLKC-UHFFFAOYSA-N
norman_susdat_id: NS00032842
pubchem_cid: 104608
smiles: CCOC(=O)N1CCC(CC1)Nc1c(cc(Cl)cc1)[N+](=O)[O-]
inchi:
InChI=1S/C14H18ClN3O4/c1-2-22-14(19)17-7-5-11(6-8-17)16-12-4-3-10(15)9-13(12)18(20)21/h3-4,9,11,16H,2,5-8H2,1H3


name: Ethyl 4-(2-amino-4-chloroanilino)piperidine-1-carboxylate
cas: 53786-45-1
chemspiderid: 94442
dtxsid: DTXSID9057765
formula: C14H20Cl1N3O2
inchikey: PPCPQDDCMQRJLS-UHFFFAOYSA-N
norman_susdat_id: NS00032843
pubchem_cid: 104609
smiles: CCOC(=O)N1CCC(CC1)Nc1c(N)cc(Cl)cc1
inchi:
InChI=1S/C14H20ClN3O2/c1-2-20-14(19)18-7-5-11(6-8-18)17-13-4-3-10(15)9-12(13)16/h3-4,9,11,17H,2,5-8,16H2,1H3


name: Ethyl 4-(5-chloro-2,3-dihydro-2-oxo-1h-benzimidazol-2-yl)piperidine-1-carboxylate
cas: 53786-46-2
chemspiderid: 94443
dtxsid: DTXSID4057766
formula: C15H18Cl1N3O3
inchikey: BEBFRFMLVIJOSE-UHFFFAOYSA-N
norman_susdat_id: NS00032844
pubchem_cid: 104610
smiles: CCOC(=O)N1CCC(CC1)n1c(=O)[nH]c2c1ccc(Cl)c2
inchi:
InChI=1S/C15H18ClN3O3/c1-2-22-15(21)18-7-5-11(6-8-18)19-13-4-3-10(16)9-12(13)17-14(19)20/h3-4,9,11H,2,5-8H2,1H3,(H,17,20)


name: Ethyl 4-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)piperidine-1-carboxylate
cas: 53786-47-3
chemspiderid: 94444
dtxsid: DTXSID60202068
formula: C15H19N3O3
inchikey: GXSAIQHDWSYUNK-UHFFFAOYSA-N
norman_susdat_id: NS00032845
pubchem_cid: 104611
smiles: CCOC(=O)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2
inchi:
InChI=1S/C15H19N3O3/c1-2-21-15(20)17-9-7-11(8-10-17)18-13-6-4-3-5-12(13)16-14(18)19/h3-6,11H,2,7-10H2,1H3,(H,16,19)


cas: 53788-22-0
dtxsid: DTXSID00968570
formula: C20H20ClN5O3S2
inchikey: OIAAFSAXPFVVDQ-UHFFFAOYSA-N
norman_susdat_id: NS00057728
pubchem_cid: 103838
smiles: O=C(OC1C=2SCCSC2C(=O)N1C3=NC4=NC=CC(Cl)=C4C=C3)N5CCN(C)CC5
name:
6-(5-chloro-1,8-naphthyridin-2-yl)-2,3,6,7-tetrahydro-7-oxo-5H-1,4-dithiino[2,3-c]pyrrol-5-yl 4-methylpiperazine-1-carboxylate

inchi:
InChI=1/C20H20ClN5O3S2/c1-24-6-8-25(9-7-24)20(28)29-19-16-15(30-10-11-31-16)18(27)26(19)14-3-2-12-13(21)4-5-22-17(12)23-14/h2-5,19H,6-11H2,1H3


name: 6-(7-chloro-1,8-naphthyridin-2-yl)-2,3,6,7-tetrahydro-7-hydroxy-5H-1,4-dithiino[2,3-c]pyrrol-5-one
cas: 53788-25-3
dtxsid: DTXSID60968571
formula: C14H10ClN3O2S2
inchikey: HLFLVOTUGOGGMC-UHFFFAOYSA-N
norman_susdat_id: NS00057729
pubchem_cid: 3034719
smiles: O=C1C=2SCCSC2C(O)N1C=3N=C4N=C(Cl)C=CC4=CC3
inchi:
InChI=1/C14H10ClN3O2S2/c15-8-3-1-7-2-4-9(17-12(7)16-8)18-13(19)10-11(14(18)20)22-6-5-21-10/h1-4,13,19H,5-6H2


name: N-hexadecyl-1-hydroxynaphthalene-2-carboxamide
cas: 5379-36-2
dtxsid: DTXSID00968575
formula: C27H41NO2
inchikey: MQBLEOBEYBESAJ-UHFFFAOYSA-N
norman_susdat_id: NS00044118
pubchem_cid: 13709852
smiles: O=C(NCCCCCCCCCCCCCCCC)C=1C=CC=2C=CC=CC2C1O
inchi:
InChI=1/C27H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-28-27(30)25-21-20-23-18-15-16-19-24(23)26(25)29/h15-16,18-21,29H,2-14,17,22H2,1H3,(H,28,30)


cas: 53792-62-4
formula: C20H22ClN6.CH3O4S
inchikey: NAQPNUFDGNDNHK-UHFFFAOYSA-N
norman_susdat_id: NS00089019
smiles: [O-]S(=O)(=O)OC.CCN(CCC#N)c1ccc(cc1)N=Nc2cc(Cl)cc3c2N(C)C[NH+]3C
name:
6-chloro-4-[[4-[(2-cyanoethyl)ethylamino]phenyl]azo]-1,3-dimethyl-1H-benzimidazolium methyl sulphate

inchi:
InChI=1/C20H23ClN6.CH4O4S/c1-4-27(11-5-10-22)17-8-6-16(7-9-17)23-24-18-12-15(21)13-19-20(18)26(3)14-25(19)2;1-5-6(2,3)4/h6-9,12-13H,4-5,11,14H2,1-3H3;1H3,(H,2,3,4)


name: Ribostamycin sulphate
cas: 53797-35-6
formula: C17H34N4O10.xH2O4S
inchikey: RTCDDYYZMGGHOE-BJRDGYLYSA-N
norman_susdat_id: NS00088333
inchi:
InChI=1/C17H34N4O10.H2O4S/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17;1-5(2,3)4/h4-17,22-27H,1-3,18-21H2;(H2,1,2,3,4)

smiles:
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)C(O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H](N)[C@@H](O)[C@@H]1O.OS(=O)(=O)O


name: Tricaprylin
cas: 538-23-8
chebiid: CHEBI:76978
chemspiderid: 10393
dtxsid: DTXSID6021375
formula: C27H50O6
inchikey: VLPFTAMPNXLGLX-UHFFFAOYSA-N
norman_susdat_id: NS00013245
pubchem_cid: 10850
smiles: CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC
inchi:
InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3


name: TRILAURIN
cas: 538-24-9
chebiid: CHEBI:77389
chemspiderid: 10394
formula: C39H74O6
inchikey: VMPHSYLJUKZBJJ-UHFFFAOYSA-N
norman_susdat_id: NS00014177
pubchem_cid: 10851
smiles: CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
inchi:
InChI=1S/C39H74O6/c1-4-7-10-13-16-19-22-25-28-31-37(40)43-34-36(45-39(42)33-30-27-24-21-18-15-12-9-6-3)35-44-38(41)32-29-26-23-20-17-14-11-8-5-2/h36H,4-35H2,1-3H3


name: DOMIPHEN BROMIDE
cas: 538-71-6
chebiid: CHEBI:135978
chemspiderid: 3037
formula: C22H40N1O1
inchikey: YXUPZGKORWTXID-UHFFFAOYSA-N
norman_susdat_id: NS00013653
pubchem_cid: 3149
smiles: [Br-].CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1
inchi:
InChI=1S/C22H40NO.BrH/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22;/h13-15,17-18H,4-12,16,19-21H2,1-3H3;1H/q+1;/p-1


name: Phosphonic acid, lead salt, basic
cas: 53807-64-0
formula: -
inchikey: XNWGADWXIFQNBX-UHFFFAOYSA-N
norman_susdat_id: NS00088571
smiles: [Pb].OP(O)=O
inchi:
InChI=1/H3O3P.Pb.2H/c1-4(2)3;;;/h4H,(H2,1,2,3);;;/q;+4;;/rH3O3P.H2Pb/c1-4(2)3;/h4H,(H2,1,2,3);1H2/q;+4


name: Tetroxoprim
cas: 53808-87-0
chebiid: CHEBI:135420
chemspiderid: 58910
dtxsid: DTXSID80202085
formula: C16H22N4O4
inchikey: WSWJIZXMAUYHOE-UHFFFAOYSA-N
norman_susdat_id: NS00001944
pubchem_cid: 65450
smiles: COCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
inchi:
InChI=1S/C16H22N4O4/c1-21-4-5-24-14-12(22-2)7-10(8-13(14)23-3)6-11-9-19-16(18)20-15(11)17/h7-9H,4-6H2,1-3H3,(H4,17,18,19,20)


name: Lonazolac
cas: 53808-88-1
chebiid: CHEBI:76164
chemspiderid: 61957
dtxsid: DTXSID4046151
formula: C17H13Cl1N2O2
inchikey: XVUQHFRQHBLHQD-UHFFFAOYSA-N
norman_susdat_id: NS00008001
pubchem_cid: 68706
smiles: OC(=O)Cc1cn(nc1-c1ccc(Cl)cc1)-c1ccccc1
inchi:
InChI=1S/C17H13ClN2O2/c18-14-8-6-12(7-9-14)17-13(10-16(21)22)11-20(19-17)15-4-2-1-3-5-15/h1-9,11H,10H2,(H,21,22)


name: Tetraaluminium hexahydroxide tris(sulphate)
cas: 53810-32-5
formula: Al4H6O18S3
inchi: InChI=1/4Al.3H2O4S.6H2O/c;;;;3*1-5(2,3)4;;;;;;/h;;;;3*(H2,1,2,3,4);6*1H2/q4*+3;;;;;;;;;/p-12
inchikey: PXKINGWCGWLGCV-UHFFFAOYSA-B
norman_susdat_id: NS00088572
smiles:
[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[Al+3].[Al+3].[Al+3].[Al+3].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-]


name: N-(4,5-dihydro-4-methyl-5-oxo-1-phenyl-1H-pyrazol-3-yl)methacrylamide
cas: 53810-90-5
dtxsid: DTXSID40968599
formula: C14H15N3O2
inchikey: USZJJZWWWUQAIC-UHFFFAOYSA-N
norman_susdat_id: NS00056433
pubchem_cid: 103840
smiles: O=C(NC1=NN(C=2C=CC=CC2)C(=O)C1C)C(=C)C
inchi:
InChI=1/C14H15N3O2/c1-9(2)13(18)15-12-10(3)14(19)17(16-12)11-7-5-4-6-8-11/h4-8,10H,1H2,2-3H3,(H,15,16,18)


name: Suriclone
cas: 53813-83-5
formula: C20H20ClN5O3S2
inchikey: RMXOUBDDDQUBKD-UHFFFAOYSA-N
norman_susdat_id: NS00057798
pubchem_cid: 40903
smiles: O=C(OC1C=2SCCSC2C(=O)N1C=3N=C4N=C(Cl)C=CC4=CC3)N5CCN(C)CC5
inchi:
InChI=1/C20H20ClN5O3S2/c1-24-6-8-25(9-7-24)20(28)29-19-16-15(30-10-11-31-16)18(27)26(19)14-5-3-12-2-4-13(21)22-17(12)23-14/h2-5,19H,6-11H2,1H3


name: 4,6-bis(1-phenylethyl)-m-xylene
cas: 53816-99-2
dtxsid: DTXSID10968602
formula: C24H26
inchikey: MQXKSESRXIZXFR-UHFFFAOYSA-N
norman_susdat_id: NS00056880
pubchem_cid: 103842
smiles: C=1C=CC(=CC1)C(C=2C=C(C(=CC2C)C)C(C=3C=CC=CC3)C)C
inchi:
InChI=1/C24H26/c1-17-15-18(2)24(20(4)22-13-9-6-10-14-22)16-23(17)19(3)21-11-7-5-8-12-21/h5-16,19-20H,1-4H3


name: 4-amino-N-(2-ethylhexyl)benzenesulphonamide
cas: 53817-09-7
chemspiderid: 93753
formula: C14H24N2O2S1
inchikey: HHEXVLXMZIVFSS-UHFFFAOYSA-N
norman_susdat_id: NS00007102
pubchem_cid: 103843
smiles: CCCCC(CC)CNS(=O)(=O)c1ccc(N)cc1
inchi:
InChI=1S/C14H24N2O2S/c1-3-5-6-12(4-2)11-16-19(17,18)14-9-7-13(15)8-10-14/h7-10,12,16H,3-6,11,15H2,1-2H3


name: 2-Butenedioic acid (2Z)-, diisononyl ester
cas: 53817-54-2
chemspiderid: 21161557
dtxsid: DTXSID3068883
formula: C22H40O4
inchikey: CBWMVXMQKDYZDQ-UHFFFAOYSA-N
norman_susdat_id: NS00032851
pubchem_cid: 104616
smiles: CC(C)CCCCCCOC(=O)/C=CC(=O)OCCCCCCC(C)C
inchi:
InChI=1S/C22H40O4/c1-19(2)13-9-5-7-11-17-25-21(23)15-16-22(24)26-18-12-8-6-10-14-20(3)4/h15-16,19-20H,5-14,17-18H2,1-4H3/b16-15-


name: Diisotridecyl maleate
cas: 53817-59-7
dtxsid: DTXSID30968604
formula: C30H56O4
inchikey: JEHBOJVFHNCQJZ-UHFFFAOYSA-N
norman_susdat_id: NS00057799
pubchem_cid: 103846
smiles: O=C(OCCCCCCCCCCC(C)C)C=CC(=O)OCCCCCCCCCCC(C)C
inchi:
InChI=1/C30H56O4/c1-27(2)21-17-13-9-5-7-11-15-19-25-33-29(31)23-24-30(32)34-26-20-16-12-8-6-10-14-18-22-28(3)4/h23-24,27-28H,5-22,25-26H2,1-4H3


name: diisodecyl maleate
cas: 53817-61-1
chemspiderid: 93757
formula: C24H44O4
inchikey: WVUCNLQROBXNOX-ISLYRVAYSA-N
norman_susdat_id: NS00008555
pubchem_cid: 22186491
smiles: CC(C)CCCCCCCOC(=O)C=CC(=O)OCCCCCCCC(C)C
inchi:
InChI=1S/C24H44O4/c1-21(2)15-11-7-5-9-13-19-27-23(25)17-18-24(26)28-20-14-10-6-8-12-16-22(3)4/h17-18,21-22H,5-16,19-20H2,1-4H3/b18-17+


name: Diisooctylhydroquinone
cas: 53823-28-2
chemspiderid: 4955310
dtxsid: DTXSID60202109
formula: C22H38O2
inchikey: PNKCDJAMDKYWQY-UHFFFAOYSA-N
norman_susdat_id: NS00032853
pubchem_cid: 6452897
smiles: CC(C)CCCCCc1c(CCCCCC(C)C)c(O)ccc1O
inchi:
InChI=1S/C22H38O2/c1-17(2)11-7-5-9-13-19-20(22(24)16-15-21(19)23)14-10-6-8-12-18(3)4/h15-18,23-24H,5-14H2,1-4H3


name: Fructose 1-(barium phosphate)
cas: 53823-70-4
formula: C6H13O9P.Ba
inchikey: FFIAPLNALYDYQK-UHFFFAOYSA-L
norman_susdat_id: NS00089053
smiles: OCC1OC(O)(COP2(=O)O[Ba]O2)C(O)C1O
inchi:
InChI=1/C6H13O9P.Ba/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13;/h3-5,7-10H,1-2H2,(H2,11,12,13);/q;+2/p-2/rC6H11BaO9P/c8-1-3-4(9)5(10)6(11,14-3)2-13-17(12)15-7-16-17/h3-5,8-11H,1-2H2


name: Propylene didecanoate
cas: 53824-77-4
dtxsid: DTXSID40866364
formula: C23H44O4
inchikey: NFIHXTUNNGIYRF-UHFFFAOYSA-N
norman_susdat_id: NS00057801
pubchem_cid: 103849
smiles: O=C(OCC(OC(=O)CCCCCCCCC)C)CCCCCCCCC
inchi:
InChI=1/C23H44O4/c1-4-6-8-10-12-14-16-18-22(24)26-20-21(3)27-23(25)19-17-15-13-11-9-7-5-2/h21H,4-20H2,1-3H3


name: 2-Perfluorodecyl ethanoic acid
cas: 53826-13-4
chemspiderid: 9203424
dtxsid: DTXSID40892325
formula: C12H3F21O2
inchikey: IKHNVATUHWDNGI-UHFFFAOYSA-N
norman_susdat_id: NS00011082
pubchem_cid: 11028244
smiles: OC(CC(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)=O
inchi:
InChI=1S/C12H3F21O2/c13-3(14,1-2(34)35)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h1H2,(H,34,35)


name: N1 C17 Alkanolamide
cas: 53832-59-0
chebiid: CHEBI:165587
chemspiderid: 21467441
dtxsid: DTXSID10560544
formula: C19H39NO2
inchikey: GCCFMSAXQJECNH-UHFFFAOYSA-N
norman_susdat_id: NS00095402
pubchem_cid: 14455158
smiles: OCCNC(CCCCCCCCCCCCCCCC)=O
inchi:
InChI=1S/C19H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(22)20-17-18-21/h21H,2-18H2,1H3,(H,20,22)


name: Bicyclo(3.1.0)hexan-3-ol, 4-methylene-1-(1-methylethyl)-, acetate, (1alpha,3beta,5alpha)-
cas: 53833-85-5
chemspiderid: 85073
dtxsid: DTXSID90202112
formula: C12H18O2
inchikey: PBWRFXQNNGSAQG-UTUOFQBUSA-N
norman_susdat_id: NS00094841
pubchem_cid: 94266
smiles: CC(C)[C@@]12C[C@@H]1C(=C)[C@@H](C2)OC(C)=O
inchi:
InChI=1S/C12H18O2/c1-7(2)12-5-10(12)8(3)11(6-12)14-9(4)13/h7,10-11H,3,5-6H2,1-2,4H3/t10-,11-,12+/m1/s1


cas: 53841-40-0
dtxsid: DTXSID80968619
formula: C29H36Cl4N4O6S2
inchikey: YQMJMTLRXPOOLN-UHFFFAOYSA-N
norman_susdat_id: NS00057803
pubchem_cid: NA
name:
Sodium hydrogen 5,6-dichloro-2-[3-[5,6-dichloro-1-ethyl-1,3-dihydro-3-(4-sulphonatobutyl)-2H-benzimidazol-2-ylidene]-1-propenyl]-1-ethyl-3-(4-sulphonatobutyl)-1H-benzimidazolium

inchi:
InChI=1/C29H36Cl4N4O6S2.Na.H2/c1-3-34-24-16-20(30)22(32)18-26(24)36(12-5-7-14-44(38,39)40)28(34)10-9-11-29-35(4-2)25-17-21(31)23(33)19-27(25)37(29)13-6-8-15-45(41,42)43;;/h9-11,16-19,28H,3-8,12-15H2,1-2H3,(H,38,39,40)(H,41,42,43);;1H/q;2*+1/p-1

smiles:
[H+].[Na+].O=S(=O)([O-])CCCCN1C2=CC(Cl)=C(Cl)C=C2N(C1=CC=CC3N(C4=CC(Cl)=C(Cl)C=C4[NH+]3CC)CCCCS(=O)(=O)[O-])CC


name: 8-Prenylnaringenin
cas: 53846-50-7
chebiid: CHEBI:50207
chemspiderid: 421848
dtxsid: DTXSID60333083
formula: C20H20O5
inchikey: LPEPZZAVFJPLNZ-SFHVURJKSA-N
norman_susdat_id: NS00067003
pubchem_cid: 480764
smiles: CC(=CCC1=C(C=C(C2=C1O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)O)C
inchi:
InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1


name: 2-Arachidonoyl glycerol
cas: 53847-30-6
chebiid: CHEBI:52392
chemspiderid: 4445451
formula: C23H38O4
inchikey: RCRCTBLIHCHWDZ-DOFZRALJSA-N
norman_susdat_id: NS00017073
pubchem_cid: 5282280
smiles: CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)CO
inchi:
InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-


name: Sodium 1-ethyl-1,4-dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
cas: 538-49-7
formula: C12H12N2O3.Na
inchikey: ROKRAUFZFDQWLE-UHFFFAOYSA-M
norman_susdat_id: NS00083855
smiles: [Na+].CCN1C=C(C(=O)[O-])C(=O)c2ccc(C)nc12
inchi:
InChI=1/C12H12N2O3.Na/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14;/h4-6H,3H2,1-2H3,(H,16,17);/q;+1/p-1


name: dibenzo(a,e)fluoranthene
cas: 5385-75-1
chebiid: CHEBI:82439
dtxsid: DTXSID9063821
formula: C24H14
inchikey: JHOWUOKQHJHGMU-UHFFFAOYSA-N
norman_susdat_id: NS00113675
smiles: C1=CC=C2C(=C1)C1=CC3=CC=CC=C3C3=CC4=CC=CC=C4C2=C13
inchi:
InChI=1S/C24H14/c1-3-9-17-15(7-1)13-22-19-11-5-6-12-20(19)23-18-10-4-2-8-16(18)14-21(17)24(22)23/h1-14H


name: 4-(4-chlorobenzhydryl)-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]piperazinediylium maleate
cas: 53859-10-2
formula: C23H31ClN2O3
inchikey: XVIRSZGSFLTRJL-BTJKTKAUSA-N
norman_susdat_id: NS00056903
pubchem_cid: 63345
smiles: O=C([O-])C=CC(=O)[O-].ClC1=CC=C(C=C1)C(C=2C=CC=CC2)[NH+]3CC[NH+](CCOCCOCCO)CC3
inchi:
InChI=1/C23H31ClN2O3.C4H4O4/c24-22-8-6-21(7-9-22)23(20-4-2-1-3-5-20)26-12-10-25(11-13-26)14-16-28-18-19-29-17-15-27;5-3(6)1-2-4(7)8/h1-9,23,27H,10-19H2;1-2H,(H,5,6)(H,7,8)


name: Oxetacillin
cas: 53861-02-2
chemspiderid: 8176918
formula: C19H23N3O5S1
inchikey: MFSKHDSIPVDCDE-NFFDBFGFSA-N
norman_susdat_id: NS00011635
pubchem_cid: 10001337
smiles: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N3C(=O)[C@H](NC3(C)C)C4=CC=C(C=C4)O)C(=O)O)C
inchi:
InChI=1S/C19H23N3O5S/c1-18(2)13(17(26)27)21-15(25)12(16(21)28-18)22-14(24)11(20-19(22,3)4)9-5-7-10(23)8-6-9/h5-8,11-13,16,20,23H,1-4H3,(H,26,27)/t11-,12-,13+,16-/m1/s1


cas: 53862-89-8
dtxsid: DTXSID60895090
norman_susdat_id: NS00113558
name:
Isocyanic acid, polymethylenepolyphenylene ester, polymer with ?-hydro-?-hydroxypoly[ oxy(methyl-1,2-ethanediyl)]


name: Ethyl 3-oxopregna-4,6-diene-21,17a-carbolactone-21-carboxylate
cas: 53866-20-9
dtxsid: DTXSID80968639
formula: C25H32O5
inchikey: UDYXOLXWRPSMNQ-UHFFFAOYSA-N
norman_susdat_id: NS00056904
pubchem_cid: NA
smiles: O=C1C=C2C=CC3C(CCC4(C)C3CCC54OC(=O)C(C(=O)OCC)C5)C2(C)CC1
inchi:
InChI=1/C25H32O5/c1-4-29-21(27)18-14-25(30-22(18)28)12-9-20-17-6-5-15-13-16(26)7-10-23(15,2)19(17)8-11-24(20,25)3/h5-6,13,17-20H,4,7-12,14H2,1-3H3


name: Ethyl hydrogen 7a-(acetylthio)-17a-hydroxy-3-oxopregn-4-ene-21,21-dicarboxylate <U+03B3>-lactone
cas: 53866-28-7
dtxsid: DTXSID90968640
formula: C27H36O6S
inchikey: KRLMIXGEJNGQOO-UHFFFAOYSA-N
norman_susdat_id: NS00057804
pubchem_cid: NA
smiles: O=C(SC1CC2=CC(=O)CCC2(C)C3CCC4(C)C(CCC54OC(=O)C(C(=O)OCC)C5)C13)C
inchi:
InChI=1/C27H36O6S/c1-5-32-23(30)18-14-27(33-24(18)31)11-8-20-22-19(7-10-26(20,27)4)25(3)9-6-17(29)12-16(25)13-21(22)34-15(2)28/h12,18-22H,5-11,13-14H2,1-4H3


name: Dimethyldiphenylthiuram disulfide
cas: 53880-86-7
chemspiderid: 2299150
dtxsid: DTXSID8068888
formula: C16H16N2S4
inchikey: DKIOSBCZGFSSFK-UHFFFAOYSA-N
norman_susdat_id: NS00019906
pubchem_cid: 3034737
smiles: Cc1ccc(NC(=S)SSC(=S)Nc2ccc(C)cc2)cc1
inchi:
InChI=1S/C16H16N2S4/c1-11-3-7-13(8-4-11)17-15(19)21-22-16(20)18-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,17,19)(H,18,20)


name: Lodoxamide
cas: 53882-12-5
chebiid: CHEBI:135333
chemspiderid: 40543
dtxsid: DTXSID9057767
formula: C11H6Cl1N3O6
inchikey: RVGLGHVJXCETIO-UHFFFAOYSA-N
norman_susdat_id: NS00003900
pubchem_cid: 44564
smiles: OC(=O)C(=O)Nc1cc(cc(NC(=O)C(O)=O)c1Cl)C#N
inchi:
InChI=1S/C11H6ClN3O6/c12-7-5(14-8(16)10(18)19)1-4(3-13)2-6(7)15-9(17)11(20)21/h1-2H,(H,14,16)(H,15,17)(H,18,19)(H,20,21)


name: Ticlopidine hydrochloride
cas: 53885-35-1
chebiid: CHEBI:9589
dtxsid: DTXSID80202141
formula: C14H15Cl2NS
inchikey: MTKNGOHFNXIVOS-UHFFFAOYSA-N
norman_susdat_id: NS00076413
smiles: Cl.ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2
inchi:
InChI=1S/C14H14ClNS.ClH/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14;/h1-4,6,8H,5,7,9-10H2;1H


name: ETHYLHEXYL GLYCERYL PALMITATE
cas: 53890-13-4
chemspiderid: 93762
formula: C27H54O4
inchikey: FYFBAZOROQDDTN-UHFFFAOYSA-N
norman_susdat_id: NS00013672
pubchem_cid: 103853
smiles: CCCCCCCCCCCCCCCC(=O)OCC(O)COCC(CC)CCCC
inchi:
InChI=1S/C27H54O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-21-27(29)31-24-26(28)23-30-22-25(6-3)20-8-5-2/h25-26,28H,4-24H2,1-3H3


name: 1-methyl-4-[phenyl(thien-2-ylmethyl)ammonio]piperidinium maleate
cas: 53892-20-9
formula: C17H22N2S.C4H4O4
inchikey: OYCQNZCKQWGYBZ-BTJKTKAUSA-N
norman_susdat_id: NS00088385
smiles: C[NH+]1CCC(CC1)[NH+](Cc2cccs2)c3ccccc3.[O-]C(=O)\C=C/C(=O)[O-]
inchi:
InChI=1/C17H22N2S.C4H4O4/c1-18-11-9-16(10-12-18)19(14-17-8-5-13-20-17)15-6-3-2-4-7-15;5-3(6)1-2-4(7)8/h2-8,13,16H,9-12,14H2,1H3;1-2H,(H,5,6)(H,7,8)


name: 2,6-dimethyl-8-(2,6,6-trimethyl-1-cyclohexen-1-yl)octa-2,4,6-trienal
cas: 53892-71-0
dtxsid: DTXSID50968681
formula: C19H28O
inchikey: QZDNGQHXXIMLFS-UHFFFAOYSA-N
norman_susdat_id: NS00056529
pubchem_cid: 103855
smiles: O=CC(=CC=CC(=CCC1=C(C)CCCC1(C)C)C)C
inchi:
InChI=1/C19H28O/c1-15(8-6-9-16(2)14-20)11-12-18-17(3)10-7-13-19(18,4)5/h6,8-9,11,14H,7,10,12-13H2,1-5H3


name: Triisononyl benzene-1,2,4-tricarboxylate
cas: 53894-23-8
dtxsid: DTXSID5028033
formula: C36H60O6
inchikey: YPDXSCXISVYHOB-UHFFFAOYSA-N
norman_susdat_id: NS00057027
pubchem_cid: 104635
smiles: O=C(OCCCCCCC(C)C)C1=CC=C(C(=O)OCCCCCCC(C)C)C(=C1)C(=O)OCCCCCCC(C)C
inchi:
InChI=1/C36H60O6/c1-28(2)19-13-7-10-16-24-40-34(37)31-22-23-32(35(38)41-25-17-11-8-14-20-29(3)4)33(27-31)36(39)42-26-18-12-9-15-21-30(5)6/h22-23,27-30H,7-21,24-26H2,1-6H3


name: 2-ethyl-2-[[(2-methyl-1-oxopentadecyl)oxy]methyl]propane-1,3-diyl bis(2-methylpentadecanoate)
cas: 53896-07-4
formula: C54H104O6
inchikey: HGLWYROWDXYWKC-UHFFFAOYSA-N
norman_susdat_id: NS00057861
pubchem_cid: 103856
smiles: O=C(OCC(COC(=O)C(C)CCCCCCCCCCCCC)(COC(=O)C(C)CCCCCCCCCCCCC)CC)C(C)CCCCCCCCCCCCC
inchi:
InChI=1/C54H104O6/c1-8-12-15-18-21-24-27-30-33-36-39-42-48(5)51(55)58-45-54(11-4,46-59-52(56)49(6)43-40-37-34-31-28-25-22-19-16-13-9-2)47-60-53(57)50(7)44-41-38-35-32-29-26-23-20-17-14-10-3/h48-50H,8-47H2,1-7H3


name: 2,2-bis[[(2-methyl-1-oxopentadecyl)oxy]methyl]propane-1,3-diyl bis(2-methylpentadecanoate)
cas: 53896-08-5
formula: C69H132O8
inchikey: VEVZORQNYSBQJN-UHFFFAOYSA-N
norman_susdat_id: NS00056956
pubchem_cid: 6452911
inchi:
InChI=1/C69H132O8/c1-9-13-17-21-25-29-33-37-41-45-49-53-61(5)65(70)74-57-69(58-75-66(71)62(6)54-50-46-42-38-34-30-26-22-18-14-10-2,59-76-67(72)63(7)55-51-47-43-39-35-31-27-23-19-15-11-3)60-77-68(73)64(8)56-52-48-44-40-36-32-28-24-20-16-12-4/h61-64H,9-60H2,1-8H3

smiles:
O=C(OCC(COC(=O)C(C)CCCCCCCCCCCCC)(COC(=O)C(C)CCCCCCCCCCCCC)COC(=O)C(C)CCCCCCCCCCCCC)C(C)CCCCCCCCCCCCC


name: 4-cinnamoyloxyphenylurea
cas: 539-09-3
formula: C16H14N2O3
inchikey: YVPVJILEKSSIKI-IZZDOVSWSA-N
norman_susdat_id: NS00043108
pubchem_cid: 6436873
smiles: O=C(OC1=CC=C(C=C1)NC(=O)N)C=CC=2C=CC=CC2
inchi:
InChI=1/C16H14N2O3/c17-16(20)18-13-7-9-14(10-8-13)21-15(19)11-6-12-4-2-1-3-5-12/h1-11H,(H3,17,18,20)


name: p-tolylmercury chloride
cas: 539-43-5
formula: C7H7ClHg
inchikey: PWIXOHDPHIQCLY-UHFFFAOYSA-M
norman_susdat_id: NS00080241
smiles: [Cl-].Cc1ccc([Hg+])cc1
inchi:
InChI=1/C7H7.ClH.Hg/c1-7-5-3-2-4-6-7;;/h3-6H,1H3;1H;/q;;+1/p-1/rC7H7Hg.ClH/c1-6-2-4-7(8)5-3-6;/h2-5H,1H3;1H/q+1;/p-1


name: 1,3-Dilaurin
cas: 539-93-5
chemspiderid: 91943
dtxsid: DTXSID9060237
formula: C27H52O5
inchikey: KUVAEMGNHJQSMH-UHFFFAOYSA-N
norman_susdat_id: NS00032912
pubchem_cid: 101758
smiles: CCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCC
inchi:
InChI=1S/C27H52O5/c1-3-5-7-9-11-13-15-17-19-21-26(29)31-23-25(28)24-32-27(30)22-20-18-16-14-12-10-8-6-4-2/h25,28H,3-24H2,1-2H3


name: 1,4-anhydro-D-glucitol tetraacetate
cas: 53905-78-5
dtxsid: DTXSID80968694
formula: C14H20O9
inchikey: XYTVZFGQLPBQQL-XJFOESAGSA-N
norman_susdat_id: NS00056530
pubchem_cid: 21117868
smiles: O=C(OCC(OC(=O)C)C1OCC(OC(=O)C)C1OC(=O)C)C
inchi:
InChI=1/C14H20O9/c1-7(15)19-5-11(21-8(2)16)13-14(23-10(4)18)12(6-20-13)22-9(3)17/h11-14H,5-6H2,1-4H3


name: Pentostatin
cas: 53910-25-1
chemspiderid: 388759
dtxsid: DTXSID2023436
formula: C11H16N4O4
inchikey: FPVKHBSQESCIEP-JQCXWYLXSA-N
norman_susdat_id: NS00005086
pubchem_cid: 439693
smiles: OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2[C@H](O)CN=CNc12
inchi:
InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1


name: 2,7-Bis(1,1,3,3-tetramethylbutyl)-10H-phenothiazine
cas: 53915-72-3
chemspiderid: 94469
dtxsid: DTXSID90202197
formula: C28H41N1S1
inchikey: ZXHLKLXHFDXLCW-UHFFFAOYSA-N
norman_susdat_id: NS00032874
pubchem_cid: 104641
smiles: CC(C)(C)CC(C)(C)c1cc2c(Nc3cc(ccc3S2)C(C)(C)CC(C)(C)C)cc1
inchi:
InChI=1S/C28H41NS/c1-25(2,3)17-27(7,8)19-12-14-23-22(15-19)29-21-13-11-20(16-24(21)30-23)28(9,10)18-26(4,5)6/h11-16,29H,17-18H2,1-10H3


cas: 53918-53-9
dtxsid: DTXSID70886075
formula: C40H51ClN2O7
inchikey: UHUHWJMSXWDGAT-UHFFFAOYSA-N
norman_susdat_id: NS00057029
pubchem_cid: 103859
smiles: O=C(O)C1=CC=C(OC(C(=O)NC2=CC(=CC=C2Cl)NC(=O)CCCOC3=CC=C(C=C3C(C)(C)CC)C(C)(C)CC)C(=O)C(C)(C)C)C=C1
name:
4-[1-[[[5-[[4-[2,4-bis(tert-pentyl)phenoxy]-1-oxobutyl]amino]-2-chlorophenyl]amino]carbonyl]-3,3-dimethyl-2-oxobutoxy]benzoic acid

inchi:
InChI=1/C40H51ClN2O7/c1-10-39(6,7)26-16-21-32(29(23-26)40(8,9)11-2)49-22-12-13-33(44)42-27-17-20-30(41)31(24-27)43-36(46)34(35(45)38(3,4)5)50-28-18-14-25(15-19-28)37(47)48/h14-21,23-24,34H,10-13,22H2,1-9H3,(H,42,44)(H,43,46)(H,47,48)


name: 1-Triazene, 1-(4-nitrophenyl)-3-[4-(phenylazo)phenyl]-
cas: 5392-67-6
chemspiderid: 71678
dtxsid: DTXSID9063825
formula: C18H14N6O2
inchikey: SMMIDVLUFMPWFN-UHFFFAOYSA-N
norman_susdat_id: NS00032877
pubchem_cid: 79359
smiles: [O-][N+](=O)c1ccc(NN=Nc2ccc(cc2)N=Nc2ccccc2)cc1
inchi:
InChI=1S/C18H14N6O2/c25-24(26)18-12-10-17(11-13-18)22-23-21-16-8-6-15(7-9-16)20-19-14-4-2-1-3-5-14/h1-13H,(H,21,22)/b20-19+


name: N-Cyclohexyl-1H-indole-3-methylamine
cas: 53924-03-1
chebiid: CHEBI:116328
chemspiderid: 87059
dtxsid: DTXSID20202206
formula: C15H20N2
inchikey: MAMUGDCJLAKCPT-UHFFFAOYSA-N
norman_susdat_id: NS00032875
pubchem_cid: 96438
smiles: C(NC1CCCCC1)c1c[nH]c2c1cccc2
inchi:
InChI=1S/C15H20N2/c1-2-6-13(7-3-1)16-10-12-11-17-15-9-5-4-8-14(12)15/h4-5,8-9,11,13,16-17H,1-3,6-7,10H2


name: Bis[3-methyl-1-(2-methylpropyl)butyl] maleate
cas: 53926-30-0
formula: C22H40O4
inchikey: UKKYKDNJYATJBV-KTKRTIGZSA-N
norman_susdat_id: NS00057030
pubchem_cid: 6437052
smiles: O=C(OC(CC(C)C)CC(C)C)C=CC(=O)OC(CC(C)C)CC(C)C
inchi:
InChI=1/C22H40O4/c1-15(2)11-19(12-16(3)4)25-21(23)9-10-22(24)26-20(13-17(5)6)14-18(7)8/h9-10,15-20H,11-14H2,1-8H3


name: 3,5,6-tri-O-.benzyl-1,2-O-isopropylidene-Î±-D-glucofuranose
cas: 53928-30-6
chemspiderid: 94471
formula: C30H34O6
inchikey: RNPMTPOOMRPILB-XYPQWYOHSA-N
norman_susdat_id: NS00007459
pubchem_cid: 104646
smiles: CC1(C)O[C@H]2O[C@H]([C@@H](COCc3ccccc3)OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
inchi:
InChI=1S/C30H34O6/c1-30(2)35-28-27(33-20-24-16-10-5-11-17-24)26(34-29(28)36-30)25(32-19-23-14-8-4-9-15-23)21-31-18-22-12-6-3-7-13-22/h3-17,25-29H,18-21H2,1-2H3/t25-,26-,27+,28-,29-/m1/s1


name: Octyl hydrogen phthalate
cas: 5393-19-1
chebiid: CHEBI:132583
chemspiderid: 71681
dtxsid: DTXSID4052714
formula: C16H22O4
inchikey: PKIYFBICNICNGJ-UHFFFAOYSA-N
norman_susdat_id: NS00032880
pubchem_cid: 79362
smiles: CCCCCCCCOC(=O)c1c(cccc1)C(=O)O
inchi:
InChI=1S/C16H22O4/c1-2-3-4-5-6-9-12-20-16(19)14-11-8-7-10-13(14)15(17)18/h7-8,10-11H,2-6,9,12H2,1H3,(H,17,18)


name: 2-[2-methoxy-4-(methylthio)phenyl]-1H-imidazo[4,5-b]pyridine monohydrochloride
cas: 53930-22-6
dtxsid: DTXSID40202223
formula: C14H13N3OS
inchikey: UNIWZWQHMHLZSG-UHFFFAOYSA-N
norman_susdat_id: NS00057842
pubchem_cid: 131775
smiles: Cl.N=1C=CC=C2NC(=NC12)C=3C=CC(SC)=CC3OC
inchi:
InChI=1/C14H13N3OS.ClH/c1-18-12-8-9(19-2)5-6-10(12)13-16-11-4-3-7-15-14(11)17-13;/h3-8H,1-2H3,(H,15,16,17);1H


name: 2-[2-methoxy-4-(methylsulphinyl)phenyl]-1H-imidazo[4,5-b]pyridine monohydrochloride
cas: 53930-42-0
formula: C14H13N3O2S.ClH
inchikey: BPBGMZMGLZCRCK-UHFFFAOYSA-N
norman_susdat_id: NS00089082
smiles: Cl.COc1cc(ccc1c2nc3ncccc3[nH]2)S(=O)C
inchi:
InChI=1/C14H13N3O2S.ClH/c1-19-12-8-9(20(2)18)5-6-10(12)13-16-11-4-3-7-15-14(11)17-13;/h3-8H,1-2H3,(H,15,16,17);1H


cas: 53947-89-0
chebiid: CHEBI:176055
chemspiderid: 26286869
dtxsid: DTXSID10726668
formula: C20H24O10
inchikey: ALEQYOXVXJKFOM-KTZZUYPUSA-N
norman_susdat_id: NS00094644
pubchem_cid: 57459455
smiles: CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1OC2=C([C@H]1O)C1=C(C=C2)C=CC(=O)O1
name:
2-[(8S,9R)-9-Hydroxy-2-oxo-8,9-dihydro-2H-furo[2,3-h][1]benzopyran-8-yl]propan-2-yl beta-D-glucopyranoside

inchi:
InChI=1S/C20H24O10/c1-20(2,30-19-16(26)15(25)13(23)10(7-21)28-19)18-14(24)12-9(27-18)5-3-8-4-6-11(22)29-17(8)12/h3-6,10,13-16,18-19,21,23-26H,7H2,1-2H3/t10-,13-,14-,15+,16-,18+,19+/m1/s1


name: Ethyl 6-amino-3,6-dihydro[1,1'-biphenyl]-1(2H)-carboxylate (Bisnortilidin)
cas: 53948-51-9
chemspiderid: 454879
dtxsid: DTXSID00968752
formula: C15H19N1O2
inchikey: BTKAMSWFNMGLGM-DZGCQCFKSA-N
norman_susdat_id: NS00001250
pubchem_cid: 162256514
smiles: [H][C@]1(N)C=CCC[C@@]1(C(=O)OCC)C1=CC=CC=C1
inchi:
InChI=1S/C15H19NO2/c1-2-18-14(17)15(11-7-6-10-13(15)16)12-8-4-3-5-9-12/h3-6,8-10,13H,2,7,11,16H2,1H3/t13-,15+/m0/s1


name: 1,3-(Bis(2-ethylphenyl))thiourea
cas: 5395-94-8
chemspiderid: 2298925
dtxsid: DTXSID80202242
formula: C17H20N2S1
inchikey: WYMLGVPROUZGCI-UHFFFAOYSA-N
norman_susdat_id: NS00032892
pubchem_cid: 3034485
smiles: CCc1ccccc1NC(=S)Nc1ccccc1CC
inchi:
InChI=1S/C17H20N2S/c1-3-13-9-5-7-11-15(13)18-17(20)19-16-12-8-6-10-14(16)4-2/h5-12H,3-4H2,1-2H3,(H2,18,19,20)


name: Acetamide, N-[2-[(2-bromo-4,6-dinitrophenyl)azo]-4-methoxy-5-(methylamino)phenyl]-
cas: 53950-28-0
chemspiderid: 94480
dtxsid: DTXSID7068893
formula: C16H15Br1N6O6
inchikey: QBILVGKVVDFNJB-UHFFFAOYSA-N
norman_susdat_id: NS00032887
pubchem_cid: 104655
smiles: CNc1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-]
inchi:
InChI=1S/C16H15BrN6O6/c1-8(24)19-11-6-13(18-2)15(29-3)7-12(11)20-21-16-10(17)4-9(22(25)26)5-14(16)23(27)28/h4-7,18H,1-3H3,(H,19,24)/b21-20+


name: Acetamide, N-[2-[(2-bromo-4,6-dinitrophenyl)azo]-5-[(2-cyanoethyl)amino]-4-methoxyphenyl]-
cas: 53950-33-7
chemspiderid: 94481
dtxsid: DTXSID2068894
formula: C18H16Br1N7O6
inchikey: UUELCUSRXBMTAG-UHFFFAOYSA-N
norman_susdat_id: NS00032888
pubchem_cid: 104656
smiles: COc1cc(N=Nc2c(Br)cc(cc2[N+](=O)[O-])[N+](=O)[O-])c(NC(=O)C)cc1NCCC#N
inchi:
InChI=1S/C18H16BrN7O6/c1-10(27)22-13-8-15(21-5-3-4-20)17(32-2)9-14(13)23-24-18-12(19)6-11(25(28)29)7-16(18)26(30)31/h6-9,21H,3,5H2,1-2H3,(H,22,27)/b24-23+


name: [R-[R*,R*-(E)]]-3,7,11,15-tetramethylhexadec-2-enyl palmitate
cas: 53950-58-6
formula: C36H70O2
inchikey: JDFCEOMVLWWUMP-UHFFFAOYSA-N
norman_susdat_id: NS00057901
pubchem_cid: NA
smiles: O=C(OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)CCCCCCCCCCCCCCC
inchi:
InChI=1/C36H70O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-29-36(37)38-31-30-35(6)28-22-27-34(5)26-21-25-33(4)24-20-23-32(2)3/h30,32-34H,7-29,31H2,1-6H3


name: 2,3-Diphenyl-1,4-diazaspiro(4.5)deca-1,3-diene
cas: 5396-98-5
chemspiderid: 360413
dtxsid: DTXSID70202251
formula: C20H20N2
inchikey: GTITYRBBAAHJEH-UHFFFAOYSA-N
norman_susdat_id: NS00032896
pubchem_cid: 407360
smiles: C1CCC2(CC1)N=C(C(=N2)c1ccccc1)c1ccccc1
inchi:
InChI=1S/C20H20N2/c1-4-10-16(11-5-1)18-19(17-12-6-2-7-13-17)22-20(21-18)14-8-3-9-15-20/h1-2,4-7,10-13H,3,8-9,14-15H2


name: 4,6-Bis(allyloxy)-N-butyl-1,3,5-triazin-2-amine
cas: 53973-02-7
chemspiderid: 94486
dtxsid: DTXSID50202274
formula: C13H20N4O2
inchikey: PUGZOQMKGQYAGP-UHFFFAOYSA-N
norman_susdat_id: NS00032899
pubchem_cid: 104663
smiles: CCCCNc1nc(OCC=C)nc(OCC=C)n1
inchi:
InChI=1S/C13H20N4O2/c1-4-7-8-14-11-15-12(18-9-5-2)17-13(16-11)19-10-6-3/h5-6H,2-4,7-10H2,1H3,(H,14,15,16,17)


name: Disodium hydrogen 8-aminonaphthalene-1,3,6-trisulphonate
cas: 5398-34-5
formula: C10H9NO9S3.2Na
inchikey: KHJANRFXWPPWEL-UHFFFAOYSA-K
norman_susdat_id: NS00081059
smiles: [Na+].[Na+].Nc1cc(cc2cc(cc(c12)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
inchi:
InChI=1/C10H9NO9S3.2Na/c11-8-3-6(21(12,13)14)1-5-2-7(22(15,16)17)4-9(10(5)8)23(18,19)20;;/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20);;/q;2*+1/p-3


name: CYCLOCARBOXYPROPY- LOLEIC ACID
cas: 53980-88-4
chemspiderid: 95386
formula: C21H36O4
inchikey: RYKIXDBAIYMFDV-UHFFFAOYSA-N
norman_susdat_id: NS00013542
pubchem_cid: 105841
smiles: CCCCCCC1C=CC(CCCCCCCC(O)=O)CC1C(O)=O
inchi:
InChI=1S/C21H36O4/c1-2-3-4-9-12-18-15-14-17(16-19(18)21(24)25)11-8-6-5-7-10-13-20(22)23/h14-15,17-19H,2-13,16H2,1H3,(H,22,23)(H,24,25)


name: Didecanoic acid, diester with glycerol
cas: 53988-07-1
dtxsid: DTXSID4052184
formula: C23H44O5
inchikey: BPYWNJQNVNYQSQ-UHFFFAOYSA-N
norman_susdat_id: NS00056562
pubchem_cid: 104665
smiles: O=C(OCC(O)COC(=O)CCCCCCCCC)CCCCCCCCC
inchi:
InChI=1/C23H44O5/c1-3-5-7-9-11-13-15-17-22(25)27-19-21(24)20-28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3


name: Tetradecanamide, N-[2-[(2-hydroxyethyl)amino]ethyl]-
cas: 53989-67-6
chemspiderid: 94488
dtxsid: DTXSID7068897
formula: C18H38N2O2
inchikey: GFVTUBMIUWNDMN-UHFFFAOYSA-N
norman_susdat_id: NS00032910
pubchem_cid: 104666
smiles: CCCCCCCCCCCCCC(=O)NCCNCCO
inchi:
InChI=1S/C18H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(22)20-15-14-19-16-17-21/h19,21H,2-17H2,1H3,(H,20,22)


name: Sodium p-[(4-amino-1-naphthyl)azo]benzenesulphonate
cas: 5399-85-9
formula: C16H13N3O3S
inchikey: IQRKMEGAUSQFFK-UHFFFAOYSA-M
norman_susdat_id: NS00044204
pubchem_cid: 77306
smiles: [Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N)C=3C=CC=CC23)C=C1
inchi:
InChI=1/C16H13N3O3S.Na/c17-15-9-10-16(14-4-2-1-3-13(14)15)19-18-11-5-7-12(8-6-11)23(20,21)22;/h1-10H,17H2,(H,20,21,22);/q;+1/p-1


name: Cefaclor
cas: 53994-73-3
chebiid: CHEBI:3478
chemspiderid: 46260
dtxsid: DTXSID3022748
formula: C15H14Cl1N3O4S1
inchikey: QYIYFLOTGYLRGG-GPCCPHFNSA-N
norman_susdat_id: NS00000499
pubchem_cid: 51039
smiles: O=C2N1/C(=C(/Cl)CS[C@@H]1[C@@H]2NC(=O)[C@@H](c3ccccc3)N)C(=O)O
inchi:
InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1


name: p-nitrobenzyl (6R-trans)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
cas: 53994-83-5
formula: C14H12ClN3O5S
inchikey: YLIOIMWNSIRKDG-GWCFXTLKSA-N
norman_susdat_id: NS00089117
smiles: N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)OCc3ccc(cc3)[N+](=O)[O-])Cl
inchi:
InChI=1/C14H12ClN3O5S/c15-9-6-24-13-10(16)12(19)17(13)11(9)14(20)23-5-7-1-3-8(4-2-7)18(21)22/h1-4,10,13H,5-6,16H2


name: Hexobendine
cas: 54-03-5
chebiid: CHEBI:135843
chemspiderid: 5573
dtxsid: DTXSID20202302
formula: C30H44N2O10
inchikey: KRQAMFQCSAJCRH-UHFFFAOYSA-N
norman_susdat_id: NS00007037
pubchem_cid: 5777
smiles: COc1cc(cc(OC)c1OC)C(=O)OCCCN(C)CCN(C)CCCOC(=O)c1cc(OC)c(OC)c(OC)c1
inchi:
InChI=1S/C30H44N2O10/c1-31(11-9-15-41-29(33)21-17-23(35-3)27(39-7)24(18-21)36-4)13-14-32(2)12-10-16-42-30(34)22-19-25(37-5)28(40-8)26(20-22)38-6/h17-20H,9-16H2,1-8H3


name: Chloroquine
cas: 54-05-7
chebiid: CHEBI:3638
chemspiderid: 2618
dtxsid: DTXSID2040446
formula: C18H26Cl1N3
inchikey: WHTVZRBIWZFKQO-UHFFFAOYSA-N
norman_susdat_id: NS00001540
pubchem_cid: 2719
smiles: CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
inchi:
InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)


name: 2-(ß-D-ribofuranosyl)-1,2,4-triazine-3,5-diol
cas: 54-25-1
chebiid: CHEBI:35668
formula: C8H11N3O6
inchikey: WYXSYVWAUAUWLD-SHUUEZRQSA-N
norman_susdat_id: NS00041169
pubchem_cid: 5901
smiles: O=C1N=C(O)C=NN1C2OC(CO)C(O)C2O
inchi:
InChI=1/C8H11N3O6/c12-2-3-5(14)6(15)7(17-3)11-8(16)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,16)


name: Furosemide
cas: 54-31-9
chebiid: CHEBI:47426
chemspiderid: 3322
dtxsid: DTXSID6020648
formula: C12H11Cl1N2O5S1
inchikey: ZZUFCTLCJUWOSV-UHFFFAOYSA-N
norman_susdat_id: NS00008630
pubchem_cid: 3440
smiles: NS(=O)(=O)c1cc(C(O)=O)c(NCc2ccco2)cc1Cl
inchi:
InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)


name: 4-Aminofolic acid
cas: 54-62-6
chemspiderid: 148126
dtxsid: DTXSID3022588
formula: C19H20N8O5
inchikey: TVZGACDUOSZQKY-UHFFFAOYSA-N
norman_susdat_id: NS00015627
pubchem_cid: 2154
smiles: C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N
inchi:
InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)


name: Pilocarpine hydrochloride
cas: 54-71-7
chebiid: CHEBI:141029
dtxsid: DTXSID2041096
formula: C11H17ClN2O2
inchikey: RNAICSBVACLLGM-GNAZCLTHSA-N
norman_susdat_id: NS00076232
smiles: Cl.CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O
inchi:
InChI=1S/C11H16N2O2.ClH/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2;/h5,7-8,10H,3-4,6H2,1-2H3;1H/t8-,10-;/m0./s1


name: Nitrofurantoin sodium
cas: 54-87-5
dtxsid: DTXSID80202308
formula: C8H5N4NaO5
inchikey: AFDJQFFKYDCYIG-JSGFVSQVSA-M
norman_susdat_id: NS00076414
smiles: [Na+].[O-]C1=NC(=O)CN1N=CC1=CC=C(O1)[N+]([O-])=O
inchi:
InChI=1S/C8H6N4O5.Na/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16;/h1-3H,4H2,(H,10,13,14);/q;+1/p-1/b9-3+;


name: Phytoene
cas: 540-04-5
chebiid: CHEBI:8191
dtxsid: DTXSID40202309
formula: C40H64
inchikey: YVLPJIGOMTXXLP-KEKOKYSKSA-N
norman_susdat_id: NS00077029
smiles: CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=CC=C(/C)CCC=C(/C)CCC=C(/C)CCC=C(C)C
inchi:
InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+


name: Phytofluene
cas: 540-05-6
chebiid: CHEBI:28129
dtxsid: DTXSID40894763
formula: C40H62
inchikey: OVSVTCFNLSGAMM-OUOOUFEBSA-N
norman_susdat_id: NS00077045
smiles: CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=CC=C(/C)C=CC=C(/C)CCC=C(/C)CCC=C(C)C
inchi:
InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11+,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+


name: Palmityl palmitate
cas: 540-10-3
chebiid: CHEBI:75584
chemspiderid: 10427
dtxsid: DTXSID5047114
formula: C32H64O2
inchikey: PXDJXZJSCPSGGI-UHFFFAOYSA-N
norman_susdat_id: NS00012089
pubchem_cid: 10889
smiles: CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
inchi:
InChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3


name: Octadec-9-ene-1,12-diol
cas: 540-11-4
formula: C18H36O2
inchikey: DKBBOWMEYUBDGN-UHFFFAOYSA-N
norman_susdat_id: NS00043112
pubchem_cid: 74097
smiles: OCCCCCCCCC=CCC(O)CCCCCC
inchi:
InChI=1/C18H36O2/c1-2-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19/h10,13,18-20H,2-9,11-12,14-17H2,1H3


name: Sodium trinitrobenzenesulphonate
cas: 5400-70-4
formula: C6H3N3O9S.Na
inchikey: NCGJACBPALRHNG-UHFFFAOYSA-M
norman_susdat_id: NS00080228
smiles: [Na+].O=S([O-])(=O)c1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
inchi:
InChI=1/C6H3N3O9S.Na/c10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15;/h1-2H,(H,16,17,18);/q;+1/p-1


name: (Perfluoro-7-methyloctyl)-2-hydroxypropyl dihydrogen phosphate
cas: 54009-73-3
chemspiderid: 93772
dtxsid: DTXSID20880462
formula: C12H8F19O5P1
inchikey: SGZKPGFLGSWOJX-UHFFFAOYSA-N
norman_susdat_id: NS00010925
pubchem_cid: 103863
smiles: C(C(F)(F)C(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)F)C(CO[P](=O)(O)O)O
inchi:
InChI=1S/C12H8F19O5P/c13-4(14,1-3(32)2-36-37(33,34)35)6(16,17)8(20,21)10(24,25)9(22,23)7(18,19)5(15,11(26,27)28)12(29,30)31/h3,32H,1-2H2,(H2,33,34,35)


name: 3-(Perfluorononyl)-1,2-propanediol-1-phosphate
cas: 54009-74-4
chemspiderid: NA
dtxsid: DTXSID50881366
formula: C12H8F19O5P1
inchikey: ZYHAJXYNHIBBEH-UHFFFAOYNA-N
norman_susdat_id: NS00019120
pubchem_cid: NA
smiles: OC(COP(O)(O)=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)C(F)(F)F
inchi:
InChI=1S/C12H8F19O5P/c13-4(14,1-3(32)2-36-37(33,34)35)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)31/h3,32H,1-2H2,(H2,33,34,35)


name: (1H,1H-Perfluoro-14-methylpentadecyl)oxirane
cas: 54009-77-7
chemspiderid: 93773
dtxsid: DTXSID80880463
formula: C18H5F31O1
inchikey: FPGGDOYJDKTVNV-UHFFFAOYSA-N
norman_susdat_id: NS00011214
pubchem_cid: 103864
inchi:
InChI=1S/C18H5F31O/c19-4(20,1-3-2-50-3)6(22,23)8(26,27)10(30,31)12(34,35)14(38,39)16(42,43)15(40,41)13(36,37)11(32,33)9(28,29)7(24,25)5(21,17(44,45)46)18(47,48)49/h3H,1-2H2

smiles:
C(C1OC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)F


name: (1H,1H-Perfluoro-12-methyltridecyl)oxirane
cas: 54009-78-8
chemspiderid: 4675371
dtxsid: DTXSID00880465
formula: C16H5F27O1
inchikey: DIDOQTSWDGCVSY-UHFFFAOYSA-N
norman_susdat_id: NS00011213
pubchem_cid: 5743510
inchi:
InChI=1S/C16H5F27O/c17-4(18,1-3-2-44-3)6(20,21)8(24,25)10(28,29)12(32,33)14(36,37)13(34,35)11(30,31)9(26,27)7(22,23)5(19,15(38,39)40)16(41,42)43/h3H,1-2H2

smiles:
C(C(C(C(C(C(C(C(C(C(C(C(C(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)F)(F)F)C1OC1


name: (1H,1H-Perfluoro-16-methylheptadecyl)oxirane
cas: 54009-79-9
chemspiderid: 4675372
dtxsid: DTXSID10880471
formula: C20H5F35O1
inchikey: OKXFOOHGEWKLIY-UHFFFAOYSA-N
norman_susdat_id: NS00011215
pubchem_cid: 5743511
inchi:
InChI=1S/C20H5F35O/c21-4(22,1-3-2-56-3)6(24,25)8(28,29)10(32,33)12(36,37)14(40,41)16(44,45)18(48,49)17(46,47)15(42,43)13(38,39)11(34,35)9(30,31)7(26,27)5(23,19(50,51)52)20(53,54)55/h3H,1-2H2

smiles:
C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(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)F)(F)F)(F)F)(F)F)(F)F)(F)F)C1OC1


name: PEG-2 RICINOLEATE
cas: 5401-17-2
chemspiderid: 4510488
formula: C22H42O5
inchikey: QUYITUXSUUKIRL-XFXZXTDPSA-N
norman_susdat_id: NS00013944
pubchem_cid: NA
smiles: CCCCCC[C@@H](O)CC=C/CCCCCCCC(=O)OCCOCCO
inchi:
InChI=1S/C22H42O5/c1-2-3-4-11-14-21(24)15-12-9-7-5-6-8-10-13-16-22(25)27-20-19-26-18-17-23/h9,12,21,23-24H,2-8,10-11,13-20H2,1H3/b12-9-/t21-/m1/s1


name: D-Glucose, 6-(dihydrogen phosphate), monosodium salt
cas: 54010-71-8
formula: C6H13O9P.Na
inchikey: ZALKNDISPIVVKC-UHFFFAOYSA-M
norman_susdat_id: NS00088645
smiles: OC1OC(COP(=O)(O)O[Na])C(O)C(O)C1O
inchi:
InChI=1/C6H13O9P.Na/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8;/h2-10H,1H2,(H2,11,12,13);/q;+1/p-1/rC6H12NaO9P/c7-16-17(12,13)14-1-2-3(8)4(9)5(10)6(11)15-2/h2-6,8-11H,1H2,(H,12,13)


name: 2-Naphthalenecarboxamide, 3-hydroxy-N-(3-hydroxyphenyl)-
cas: 54023-77-7
chemspiderid: 94498
dtxsid: DTXSID9068902
formula: C17H13N1O3
inchikey: ZLPDIQADHBAPKL-UHFFFAOYSA-N
norman_susdat_id: NS00032921
pubchem_cid: 104676
smiles: Oc1cc(NC(=O)c2cc3c(cccc3)cc2O)ccc1
inchi:
InChI=1S/C17H13NO3/c19-14-7-3-6-13(10-14)18-17(21)15-8-11-4-1-2-5-12(11)9-16(15)20/h1-10,19-20H,(H,18,21)


name: Desogestrel
cas: 54024-22-5
chebiid: CHEBI:4453
chemspiderid: 37400
dtxsid: DTXSID6022898
formula: C22H30O1
inchikey: RPLCPCMSCLEKRS-BPIQYHPVSA-N
norman_susdat_id: NS00003854
pubchem_cid: 40973
smiles: CC[C@]12CC(=C)[C@H]3[C@@H](CCC4=CCCC[C@H]34)[C@@H]1CC[C@@]2(O)C#C
inchi:
InChI=1S/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1


name: Albendazole oxide
cas: 54029-12-8
chebiid: CHEBI:16959
chemspiderid: 75767
dtxsid: DTXSID4057768
formula: C12H15N3O3S1
inchikey: VXTGHWHFYNYFFV-UHFFFAOYSA-N
norman_susdat_id: NS00000010
pubchem_cid: 83969
smiles: CCCS(=O)c1ccc2c(c1)nc([nH]2)NC(=O)OC
inchi:
InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)


name: Fenbendazole sulfone
cas: 54029-20-8
chemspiderid: 142389
formula: C15H13N3O4S1
inchikey: UAFDGCOOJPIAHN-UHFFFAOYSA-N
norman_susdat_id: NS00017225
pubchem_cid: 162136
smiles: COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)(=O)C3=CC=CC=C3
inchi:
InChI=1S/C15H13N3O4S/c1-22-15(19)18-14-16-12-8-7-11(9-13(12)17-14)23(20,21)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)


name: Etonogestrel
cas: 54048-10-1
chemspiderid: 37403
dtxsid: DTXSID9046782
formula: C22H28O2
inchikey: GCKFUYQCUCGESZ-KIIRVTSASA-N
norman_susdat_id: NS00006394
pubchem_cid: 40976
smiles: CCC12CC(=C)C3C(CCC4=CC(=O)CCC34)C1CC[C@@]2(O)C#C
inchi:
InChI=1S/C22H28O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,17-20,24H,3-4,6-11,13H2,1H3/t17?,18?,19?,20?,21?,22-/m0/s1


name: 1,3-Bis(3-nitrophenoxy)benzene
cas: 54060-31-0
chemspiderid: 78402
dtxsid: DTXSID4068905
formula: C18H12N2O6
inchikey: NYKPGQHPZCGOFF-UHFFFAOYSA-N
norman_susdat_id: NS00032934
pubchem_cid: 104683
smiles: [O-][N+](=O)c1cc(Oc2cc(Oc3cc(ccc3)[N+](=O)[O-])ccc2)ccc1
inchi:
InChI=1S/C18H12N2O6/c21-19(22)13-4-1-6-15(10-13)25-17-8-3-9-18(12-17)26-16-7-2-5-14(11-16)20(23)24/h1-12H


name: Basic Yellow 28
cas: 54060-92-3
chemspiderid: 7845093
dtxsid: DTXSID20879816
formula: C20H24N3O1
inchikey: VRAOBFWNUBUCRN-UHFFFAOYSA-N
norman_susdat_id: NS00013388
pubchem_cid: NA
smiles: COc1ccc(cc1)N(C)N=CC2=[N+](C)c3ccccc3C2(C)C.CO[S]([O-])(=O)=O
inchi:
InChI=1S/C20H24N3O.CH4O4S/c1-20(2)17-8-6-7-9-18(17)22(3)19(20)14-21-23(4)15-10-12-16(24-5)13-11-15;1-5-6(2,3)4/h6-14H,1-5H3;1H3,(H,2,3,4)/q+1;/p-1


name: 5-methoxy-1,3,3-trimethyl-2-[2-(1-methyl-2-phenyl-1H-indol-3-yl)vinyl]-3H-indolium chloride
cas: 54060-93-4
dtxsid: DTXSID90885747
formula: C29H29N2O
inchikey: PUDGFCMSLMGXHW-UHFFFAOYSA-M
norman_susdat_id: NS00057966
pubchem_cid: NA
smiles: [Cl-].O(C=1C=CC2=C(C1)C(C(C=CC=3C=4C=CC=CC4N(C3C=5C=CC=CC5)C)=[N+]2C)(C)C)C
inchi:
InChI=1/C29H29N2O.ClH/c1-29(2)24-19-21(32-5)15-17-26(24)30(3)27(29)18-16-23-22-13-9-10-14-25(22)31(4)28(23)20-11-7-6-8-12-20;/h6-19H,1-5H3;1H/q+1;/p-1


name: 2-[2-[4-[(2-cyanoethyl)ethylamino]phenyl]vinyl]-1,3,3-trimethyl-3H-indolium chloride
cas: 54060-94-5
dtxsid: DTXSID50885748
formula: C24H28N3
inchikey: KRQJHWFEYKEYKT-UHFFFAOYSA-M
norman_susdat_id: NS00056621
pubchem_cid: NA
smiles: [Cl-].N#CCCN(C1=CC=C(C=C1)C=CC2=[N+](C=3C=CC=CC3C2(C)C)C)CC
inchi:
InChI=1/C24H28N3.ClH/c1-5-27(18-8-17-25)20-14-11-19(12-15-20)13-16-23-24(2,3)21-9-6-7-10-22(21)26(23)4;/h6-7,9-16H,5,8,18H2,1-4H3;1H/q+1;/p-1


name: clobetasone
cas: 54063-32-0
chemspiderid: 64482
formula: C22H26Cl1F1O4
inchikey: XXIFVOHLGBURIG-OZCCCYNHSA-N
norman_susdat_id: NS00009291
pubchem_cid: 71387
smiles: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl
inchi:
InChI=1S/C22H26ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-16,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,19-,20-,21-,22-/m0/s1


name: Dofamium chloride
cas: 54063-35-3
formula: C25H44N3O2.Cl
inchikey: AOAQBXAGGBSALU-UHFFFAOYSA-N
norman_susdat_id: NS00088697
smiles: [Cl-].CCCCCCCCCCCC(=O)N(C)CC[N+](C)(C)CC(=O)Nc1ccccc1
inchi:
InChI=1/C25H43N3O2.ClH/c1-5-6-7-8-9-10-11-12-16-19-25(30)27(2)20-21-28(3,4)22-24(29)26-23-17-14-13-15-18-23;/h13-15,17-18H,5-12,16,19-22H2,1-4H3;1H


name: Fetoxilate
cas: 54063-45-5
dtxsid: DTXSID10202391
formula: C36H36N2O3
inchikey: KISQOVVPIHYLRD-UHFFFAOYSA-N
norman_susdat_id: NS00093629
smiles: O=C(OCCOC1=CC=CC=C1)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
inchi:
InChI=1S/C36H36N2O3/c37-29-36(31-15-7-2-8-16-31,32-17-9-3-10-18-32)23-26-38-24-21-35(22-25-38,30-13-5-1-6-14-30)34(39)41-28-27-40-33-19-11-4-12-20-33/h1-20H,21-28H2


name: Nadoxolol
cas: 54063-51-3
chebiid: CHEBI:135071
chemspiderid: 4886543
formula: C14H16N2O3
inchikey: UPZVYDSBLFNMLK-UHFFFAOYSA-N
norman_susdat_id: NS00005813
pubchem_cid: 6328253
smiles: ONC(=N)CC(O)COc1cccc2ccccc12
inchi:
InChI=1S/C14H16N2O3/c15-14(16-18)8-11(17)9-19-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,17-18H,8-9H2,(H2,15,16)


name: Propafenone
cas: 54063-53-5
chebiid: CHEBI:63619
chemspiderid: 4763
dtxsid: DTXSID9045184
formula: C21H27N1O3
inchikey: JWHAUXFOSRPERK-UHFFFAOYSA-N
norman_susdat_id: NS00010400
pubchem_cid: 4932
smiles: CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O
inchi:
InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3


name: Reproterol
cas: 54063-54-6
chebiid: CHEBI:135612
chemspiderid: 23898
dtxsid: DTXSID8023553
formula: C18H23N5O5
inchikey: WVLAAKXASPCBGT-UHFFFAOYSA-N
norman_susdat_id: NS00007356
pubchem_cid: 25654
smiles: Cn1c2ncn(CCCNCC(O)c3cc(O)cc(O)c3)c2c(=O)n(C)c1=O
inchi:
InChI=1S/C18H23N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3


name: Trimethyloxonium hexachloroantimonate(1-)
cas: 54075-76-2
formula: C3H9O.Cl6Sb
inchikey: YAHNDGAYGJSBJE-UHFFFAOYSA-H
norman_susdat_id: NS00088459
smiles: C[O+](C)C.Cl[Sb-](Cl)(Cl)(Cl)(Cl)Cl
inchi:
InChI=1/C3H9O.6ClH.Sb/c1-4(2)3;;;;;;;/h1-3H3;6*1H;/q+1;;;;;;;+5/p-6/rC3H9O.Cl6Sb/c1-4(2)3;1-7(2,3,4,5)6/h1-3H3;/q+1;-1


name: Tris(4-dodecylphenyl) phosphite
cas: 54076-72-1
dtxsid: DTXSID80968912
formula: C54H87O3P
inchikey: BRGHSAQXRXNDMT-UHFFFAOYSA-N
norman_susdat_id: NS00057039
pubchem_cid: 104685
smiles: O(C1=CC=C(C=C1)CCCCCCCCCCCC)P(OC2=CC=C(C=C2)CCCCCCCCCCCC)OC3=CC=C(C=C3)CCCCCCCCCCCC
inchi:
InChI=1/C54H87O3P/c1-4-7-10-13-16-19-22-25-28-31-34-49-37-43-52(44-38-49)55-58(56-53-45-39-50(40-46-53)35-32-29-26-23-20-17-14-11-8-5-2)57-54-47-41-51(42-48-54)36-33-30-27-24-21-18-15-12-9-6-3/h37-48H,4-36H2,1-3H3


cas: 54077-86-0
chemspiderid: 94508
dtxsid: DTXSID4068907
formula: C28H16Cl2N2O16S4
inchikey: XRXUZVMKPYEWDV-UHFFFAOYSA-J
norman_susdat_id: NS00032940
pubchem_cid: 104686
name:
5,9,14,18-Anthrazinetetrol, 7,16-dichloro-6,15-dihydro-, tetrakis(hydrogen sulfate) (ester), tetrapotassium salt

inchi:
InChI=1S/C28H16Cl2N2O16S4/c29-17-9-15-19(27(47-51(39,40)41)13-7-3-1-5-11(13)25(15)45-49(33,34)35)23-21(17)32-24-20-16(10-18(30)22(24)31-23)26(46-50(36,37)38)12-6-2-4-8-14(12)28(20)48-52(42,43)44/h1-10,31-32H,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)

smiles:
[K+].[K+].[K+].[K+].[O-]S(=O)(=O)Oc1c2ccccc2c(OS(=O)(=O)[O-])c2c1cc(Cl)c1c2[nH]c2c([nH]1)c1c(OS(=O)(=O)[O-])c3c(cccc3)c(OS(=O)(=O)[O-])c1cc2Cl


name: Propanedinitrile, [[4-[[2-(4-cyclohexylphenoxy)ethyl]ethylamino]-2-methylphenyl]methylene]-
cas: 54079-53-7
chemspiderid: 94509
dtxsid: DTXSID9068908
formula: C27H31N3O1
inchikey: NQAJBKZEQYYFGK-UHFFFAOYSA-N
norman_susdat_id: NS00019823
pubchem_cid: 104687
smiles: CCN(CCOc1ccc(cc1)C1CCCCC1)c1ccc(C=C(C#N)C#N)c(C)c1
inchi:
InChI=1S/C27H31N3O/c1-3-30(26-12-9-25(21(2)17-26)18-22(19-28)20-29)15-16-31-27-13-10-24(11-14-27)23-7-5-4-6-8-23/h9-14,17-18,23H,3-8,15-16H2,1-2H3


name: [[4-[[2-(2-cyclohexylphenoxy)ethyl]ethylamino]-2-methylphenyl]methylene]malononitrile
cas: 54079-60-6
formula: C27H31N3O
inchikey: FGBPLWBOJNYWTG-UHFFFAOYSA-N
norman_susdat_id: NS00056622
pubchem_cid: 104688
smiles: N#CC(C#N)=CC1=CC=C(C=C1C)N(CC)CCOC=2C=CC=CC2C3CCCCC3
inchi:
InChI=1/C27H31N3O/c1-3-30(25-14-13-24(21(2)17-25)18-22(19-28)20-29)15-16-31-27-12-8-7-11-26(27)23-9-5-4-6-10-23/h7-8,11-14,17-18,23H,3-6,9-10,15-16H2,1-2H3


name: L-lysine L-glutamate
cas: 5408-52-6
formula: C6H14N2O2.C5H9NO4
inchikey: HOMROMWVNDUGRI-RVZXSAGBSA-N
norman_susdat_id: NS00080561
smiles: NCCCC[C@H](N)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O
inchi:
InChI=1/C6H14N2O2.C5H9NO4/c7-4-2-1-3-5(8)6(9)10;6-3(5(9)10)1-2-4(7)8/h5H,1-4,7-8H2,(H,9,10);3H,1-2,6H2,(H,7,8)(H,9,10)


cas: 54083-02-2
dtxsid: DTXSID70968926
formula: C11H14N2O6S
inchikey: RFTYZLNBEGIZRP-WDEREUQCSA-N
norman_susdat_id: NS00057967
pubchem_cid: 103873
smiles: O=C(O)C1=C(COC(=O)C)CSC2N1C(=O)C2(OC)N
name:
(6R-cis)-3-(acetoxymethyl)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

inchi:
InChI=1/C11H14N2O6S/c1-5(14)19-3-6-4-20-10-11(12,18-2)9(17)13(10)7(6)8(15)16/h10H,3-4,12H2,1-2H3,(H,15,16)


name: Zorubicin
cas: 54083-22-6
chemspiderid: 7869436
dtxsid: DTXSID4043852
formula: C34H35N3O10
inchikey: FBTUMDXHSRTGRV-ALTNURHMSA-N
norman_susdat_id: NS00011905
pubchem_cid: 9595290
inchi:
InChI=1S/C34H35N3O10/c1-15-28(38)20(35)12-23(46-15)47-22-14-34(44,16(2)36-37-33(43)17-8-5-4-6-9-17)13-19-25(22)32(42)27-26(30(19)40)29(39)18-10-7-11-21(45-3)24(18)31(27)41/h4-11,15,20,22-23,28,38,40,42,44H,12-14,35H2,1-3H3,(H,37,43)/b36-16+/t15-,20-,22-,23-,28+,34-/m0/s1

smiles:
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(/C(=N/NC(=O)C6=CC=CC=C6)/C)O)N)O


name: Hexadecamethylheptasiloxane
cas: 541-01-5
chebiid: CHEBI:132295
dtxsid: DTXSID8060242
formula: C16H48O6Si7
inchikey: NFVSFLUJRHRSJG-UHFFFAOYSA-N
norman_susdat_id: NS00043171
pubchem_cid: 10912
smiles: O([Si](O[Si](O[Si](O[Si](C)(C)C)(C)C)(C)C)(C)C)[Si](O[Si](O[Si](C)(C)C)(C)C)(C)C
inchi:
InChI=1/C16H48O6Si7/c1-23(2,3)17-25(7,8)19-27(11,12)21-29(15,16)22-28(13,14)20-26(9,10)18-24(4,5)6/h1-16H3


name: Suxamethonium iodide
cas: 541-19-5
formula: C14H30N2O4.2I
inchikey: QMJHHGXCWYZSBV-UHFFFAOYSA-L
norman_susdat_id: NS00080272
smiles: [I-].[I-].C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C
inchi:
InChI=1/C14H30N2O4.2HI/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6;;/h7-12H2,1-6H3;2*1H/q+2;;/p-2


name: Zinc 2,2'-dihydroxy-1,1'-azonaphthalene-4-sulphonate
cas: 5410-93-5
formula: C20H14N2O5S.1/2Zn
inchikey: LZUCKTGEMRCUTH-UHFFFAOYSA-L
norman_susdat_id: NS00080562
inchi:
InChI=1/2C20H14N2O5S.Zn/c2*23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27;/h2*1-11,23-24H,(H,25,26,27);/q;;+2/p-2/rC40H26N4O10S2Zn/c45-31-19-17-23-9-1-3-11-25(23)37(31)41-43-39-29-15-7-5-13-27(29)35(21-33(39)47)55(49,50)53-57-54-56(51,52)36-22-34(48)40(30-16-8-6-14-28(30)36)44-42-38-26-12-4-2-10-24(26)18-20-32(38)46/h1-22,45-48H

smiles:
Oc1ccc2ccccc2c1N=Nc3c(O)cc(c4ccccc34)S(=O)(=O)O[Zn]OS(=O)(=O)c5cc(O)c(N=Nc6c(O)ccc7ccccc67)c8ccccc58


name: Pirozadil
cas: 54110-25-7
chebiid: CHEBI:135818
chemspiderid: 61962
dtxsid: DTXSID70202458
formula: C27H29N1O10
inchikey: DIIBXMIIOQXTHW-UHFFFAOYSA-N
norman_susdat_id: NS00032959
pubchem_cid: 68711
smiles: COc1cc(cc(OC)c1OC)C(=O)OCc1cccc(COC(=O)c2cc(OC)c(OC)c(OC)c2)n1
inchi:
InChI=1S/C27H29NO10/c1-31-20-10-16(11-21(32-2)24(20)35-5)26(29)37-14-18-8-7-9-19(28-18)15-38-27(30)17-12-22(33-3)25(36-6)23(13-17)34-4/h7-13H,14-15H2,1-6H3


name: Hexadecenylsuccinic acid
cas: 54111-93-2
formula: C20H36O4
inchikey: AAHZZGHPCKJNNZ-UHFFFAOYSA-N
norman_susdat_id: NS00057163
pubchem_cid: 256078
smiles: O=C(O)CC(C=CCCCCCCCCCCCCCC)C(=O)O
inchi:
InChI=1/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24)17-19(21)22/h15-16,18H,2-14,17H2,1H3,(H,21,22)(H,23,24)


name: 1H-Azepine-1-carboxamide, N,N'-(methylenedi-4,1-phenylene)bis[hexahydro-2-oxo-
cas: 54112-23-1
chemspiderid: 94516
dtxsid: DTXSID3068910
formula: C27H32N4O4
inchikey: CFDIRYSIEKJPRZ-UHFFFAOYSA-N
norman_susdat_id: NS00009932
pubchem_cid: 104694
smiles: O=C(Nc1ccc(Cc2ccc(NC(=O)N3CCCCCC3=O)cc2)cc1)N1CCCCCC1=O
inchi:
InChI=1S/C27H32N4O4/c32-24-7-3-1-5-17-30(24)26(34)28-22-13-9-20(10-14-22)19-21-11-15-23(16-12-21)29-27(35)31-18-6-2-4-8-25(31)33/h9-16H,1-8,17-19H2,(H,28,34)(H,29,35)


name: 1-(4-hydroxy-4,4-diphenylbut-2-ynyl)pyrrolidinium dihydrogen phosphate
cas: 54118-66-0
formula: C20H21NO.H3O4P
inchikey: KJRDQHIYWCTNTN-UHFFFAOYSA-L
norman_susdat_id: NS00089183
smiles: OC(C#CC[NH+]1CCCC1)(c2ccccc2)c3ccccc3.[O-]P(=O)([O-])[O-]
inchi:
InChI=1/C20H21NO.H3O4P/c22-20(18-10-3-1-4-11-18,19-12-5-2-6-13-19)14-9-17-21-15-7-8-16-21;1-5(2,3)4/h1-6,10-13,22H,7-8,15-17H2;(H3,1,2,3,4)/p-2


name: Prostalene
cas: 54120-61-5
formula: C22H36O5
inchikey: GNIYHUSSKSFYBD-XMGXOGROSA-N
norman_susdat_id: NS00056688
pubchem_cid: NA
smiles: O=C(OC)CCC=C=CCC1C(O)CC(O)C1C=CC(O)(C)CCCCC
inchi:
InChI=1/C22H36O5/c1-4-5-10-14-22(2,26)15-13-18-17(19(23)16-20(18)24)11-8-6-7-9-12-21(25)27-3/h7-8,13,15,17-20,23-24,26H,4-5,9-12,14,16H2,1-3H3


name: 3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane
cas: 5413-13-8
formula: C24H32O7
inchikey: ZPINJJOPURFFNV-UHFFFAOYSA-N
norman_susdat_id: NS00097000
smiles: CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C
inchi:
InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3


name: C.I. Acid Red 73, disodium salt
cas: 5413-75-2
chemspiderid: 4736394
dtxsid: DTXSID1041712
formula: C22H16N4O7S2
inchikey: IMFORQFZCYFVDA-NNRWMFKNSA-N
norman_susdat_id: NS00013343
pubchem_cid: NA
smiles: [Na+].[Na+].[O-][S](=O)(=O)c1cc2C=CC(=O)C(=N/Nc3ccc(cc3)N=Nc4ccccc4)c2c(c1)[S]([O-])(=O)=O
inchi:
InChI=1S/C22H16N4O7S2.2Na/c27-19-11-6-14-12-18(34(28,29)30)13-20(35(31,32)33)21(14)22(19)26-25-17-9-7-16(8-10-17)24-23-15-4-2-1-3-5-15;;/h1-13,25H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/b24-23?,26-22+;;


name: Anhydro-D-glucitol tripalmitate
cas: 54140-20-4
dtxsid: DTXSID30969050
formula: C54H102O8
inchikey: NVANJYGRGNEULT-UHFFFAOYSA-N
norman_susdat_id: NS00058024
pubchem_cid: NA
smiles: O=C(OC(CO)C1OCC(OC(=O)CCCCCCCCCCCCCCC)C1OC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
inchi:
InChI=1/C54H102O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-50(56)60-48(46-55)53-54(62-52(58)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)49(47-59-53)61-51(57)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48-49,53-55H,4-47H2,1-3H3


name: Hexanedioic acid, compd. with 2-methyl-1,5-pentanediamine (1:1)
cas: 54140-87-3
dtxsid: DTXSID80886081
formula: C12H26N2O4
inchikey: WBNPOFYHFNHGNG-UHFFFAOYSA-N
norman_susdat_id: NS00113455
smiles: CC(CN)CCCN.OC(=O)CCCCC(O)=O
inchi:
InChI=1/C6H16N2.C6H10O4/c1-6(5-8)3-2-4-7;7-5(8)3-1-2-4-6(9)10/h6H,2-5,7-8H2,1H3;1-4H2,(H,7,8)(H,9,10)


name: Sepazonium chloride
cas: 54143-54-3
dtxsid: DTXSID30969055
formula: C26H23Cl4N2O
inchikey: RHEJCPIREFCJNF-UHFFFAOYSA-M
norman_susdat_id: NS00056690
pubchem_cid: 65336
smiles: [Cl-].ClC1=CC=C(C(Cl)=C1)COC(C2=CC=C(Cl)C=C2Cl)CN3C=C[N+](=C3)CCC=4C=CC=CC4
inchi:
InChI=1/C26H23Cl4N2O.ClH/c27-21-7-6-20(24(29)14-21)17-33-26(23-9-8-22(28)15-25(23)30)16-32-13-12-31(18-32)11-10-19-4-2-1-3-5-19;/h1-9,12-15,18,26H,10-11,16-17H2;1H/q+1;/p-1


name: Flecainide
cas: 54143-55-4
chebiid: CHEBI:75984
chemspiderid: 3239
dtxsid: DTXSID8023054
formula: C17H20F6N2O3
inchikey: DJBNUMBKLMJRSA-UHFFFAOYSA-N
norman_susdat_id: NS00010512
pubchem_cid: 3356
smiles: C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F
inchi:
InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)


name: Flecainide acetate
cas: 54143-56-5
chebiid: CHEBI:5091
dtxsid: DTXSID8020626
formula: C19H24F6N2O5
inchikey: RKXNZRPQSOPPRN-UHFFFAOYSA-N
norman_susdat_id: NS00076417
smiles: CC(O)=O.FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1
inchi:
InChI=1/C17H20F6N2O3.C2H4O2/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11;1-2(3)4/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26);1H3,(H,3,4)


name: (1R,2S)-2-(Aminomethyl)-1-(3-methoxyphenyl)cyclohexan-1-ol (N-Bisdesmethyl Tramadol)
cas: 541505-94-6
chemspiderid: 2317896
dtxsid: DTXSID90652198
formula: C14H21N1O2
inchikey: QNPPIKMBCJUUTG-UHFFFAOYSA-N
norman_susdat_id: NS00000632
pubchem_cid: 3056578
smiles: COC1=CC=CC(=C1)C2(CCCCC2CN)O
inchi:
InChI=1S/C14H21NO2/c1-17-13-7-4-6-11(9-13)14(16)8-3-2-5-12(14)10-15/h4,6-7,9,12,16H,2-3,5,8,10,15H2,1H3


name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-(3-fluorophenyl)nonanamide
cas: 541514-85-6
dtxsid: DTXSID30896175
formula: C15H5F18NO
inchikey: LRHQILIAPLRHNZ-UHFFFAOYSA-N
norman_susdat_id: NS00110085
smiles: Fc1cccc(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)c1
inchi:
InChI=1S/C15H5F18NO/c16-5-2-1-3-6(4-5)34-7(35)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)33/h1-4H,(H,34,35)


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-13-iodotridecane
cas: 541547-94-8
dtxsid: DTXSID40895290
formula: C13H6F21I
inchikey: JYADHEPYZFNKON-UHFFFAOYSA-N
norman_susdat_id: NS00110353
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)CCCI
inchi:
InChI=1S/C13H6F21I/c14-4(15,2-1-3-35)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)34/h1-3H2


name: Apilimod
cas: 541550-19-0
formula: C23H26N6O2
inchikey: HSKAZIJJKRAJAV-KOEQRZSOSA-N
norman_susdat_id: NS00070526
pubchem_cid: 10173277
smiles: Cc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)c1
inchi:
InChI=1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28)/b25-17+


name: 1,6,10,14,18,22-tetracosahexaen-3-ol, 2,6,10,15,19,23-hexamethyl-, (all-e)-
cas: 54159-46-5
dtxsid: DTXSID00880682
formula: C30H50O
inchikey: JLUBMMAQMKVTGL-RLROCYJYSA-N
norman_susdat_id: NS00096132
smiles: CC(C)=CCCC(C)=CCCC(C)=CCCC=C(/C)CCC=C(/C)CCC(O)C(C)=C
inchi:
InChI=1/C30H50O/c1-24(2)14-11-17-28(7)20-12-18-26(5)15-9-10-16-27(6)19-13-21-29(8)22-23-30(31)25(3)4/h14-16,20-21,30-31H,3,9-13,17-19,22-23H2,1-2,4-8H3/b26-15+,27-16+,28-20+,29-21+


name: Disodium octenylsuccinate
cas: 54163-66-5
formula: C12H20O4.2Na
inchikey: VTTZNHFOGZURNY-UHFFFAOYSA-L
norman_susdat_id: NS00088742
smiles: [Na+].[Na+].[O-]C(=O)CC(C=CCCCCCC)C([O-])=O
inchi:
InChI=1/C12H20O4.2Na/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14;;/h7-8,10H,2-6,9H2,1H3,(H,13,14)(H,15,16);;/q;2*+1/p-2


name: C24:1 Cer
cas: 54164-50-0
chebiid: CHEBI:74450
chemspiderid: 29787578
dtxsid: DTXSID60415272
formula: C42H81N1O3
inchikey: VJSBNBBOSZJDKB-KPEYJIHVSA-N
norman_susdat_id: NS00017200
pubchem_cid: 5283568
smiles: CCCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O
inchi:
InChI=1S/C42H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,40-41,44-45H,3-16,19-34,36,38-39H2,1-2H3,(H,43,46)/b18-17-,37-35+/t40-,41+/m0/s1


name: Butyl 12-hydroxyoctadecanoate
cas: 5417-30-1
formula: C22H44O3
inchikey: UJMGZZUDBFIODG-UHFFFAOYSA-N
norman_susdat_id: NS00044265
pubchem_cid: 95409
smiles: O=C(OCCCC)CCCCCCCCCCC(O)CCCCCC
inchi:
InChI=1/C22H44O3/c1-3-5-7-14-17-21(23)18-15-12-10-8-9-11-13-16-19-22(24)25-20-6-4-2/h21,23H,3-20H2,1-2H3


name: 1,5-anhydro-D-glucitol 3,4,6-tridodecanoate
cas: 54172-97-3
dtxsid: DTXSID40886082
formula: C42H78O8
inchikey: AIQOMNHTLTZMDO-ZUVXNSEBSA-N
norman_susdat_id: NS00057912
pubchem_cid: 21117876
smiles: O=C(OCC1OCC(O)C(OC(=O)CCCCCCCCCCC)C1OC(=O)CCCCCCCCCCC)CCCCCCCCCCC
inchi:
InChI=1/C42H78O8/c1-4-7-10-13-16-19-22-25-28-31-38(44)48-35-37-42(50-40(46)33-30-27-24-21-18-15-12-9-6-3)41(36(43)34-47-37)49-39(45)32-29-26-23-20-17-14-11-8-5-2/h36-37,41-43H,4-35H2,1-3H3


name: Sodium nonylphenolate
cas: 54181-64-5
formula: C15H24O.Na
inchikey: LGORLCOUTMVEAC-UHFFFAOYSA-M
norman_susdat_id: NS00089767
smiles: [Na+].CCCCCCCCCc1ccccc1[O-]
inchi:
InChI=1/C15H24O.Na/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16;/h9-10,12-13,16H,2-8,11H2,1H3;/q;+1/p-1


name: Sucralfate
cas: 54182-58-0
inchikey: IPLJAZDIICJQEL-JTJNLBSYSA-A
norman_susdat_id: NS00078755
smiles:
O.O[Al](O)O.O[Al](O)OS(=O)(=O)OC[C@H]1O[C@H](O[C@]2(COS(=O)(=O)O[Al](O)O)O[C@H](COS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]2OS(=O)(=O)O[Al](O)O)[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]1OS(=O)(=O)O[Al](O)O


name: (+)-Colchicine
cas: 54192-66-4
chebiid: CHEBI:51074
dtxsid: DTXSID60226466
formula: C22H25NO6
inchikey: IAKHMKGGTNLKSZ-MRXNPFEDSA-N
norman_susdat_id: NS00068374
pubchem_cid: 53278
smiles: COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@H](NC(C)=O)CC2
inchi:
InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m1/s1


name: 2',5-Dichloro-2-(3-hydroxymethyl-5-methyl-4H-1,2,4-triazol-4-yl)benzophenone
cas: 54196-62-2
chemspiderid: 4955361
dtxsid: DTXSID00202547
formula: C17H13Cl2N3O2
inchikey: AXAAMTSBUQOVSO-UHFFFAOYSA-N
norman_susdat_id: NS00032997
pubchem_cid: 6452950
smiles: Cc1nnc(CO)n1c1ccc(Cl)cc1C(=O)c1ccccc1Cl
inchi:
InChI=1S/C17H13Cl2N3O2/c1-10-20-21-16(9-23)22(10)15-7-6-11(18)8-13(15)17(24)12-4-2-3-5-14(12)19/h2-8,23H,9H2,1H3


name: 6,6'-diapo-<U+03C8>,<U+03C8>-carotenedioic acid
cas: 542-40-5
chebiid: CHEBI:7623
formula: C24H28O4
inchikey: ZVKOASAVGLETCT-UOGKPENDSA-N
norman_susdat_id: NS00080280
smiles: C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)O)\C=C\C=C(/C)\C=C\C(=O)O
inchi:
InChI=1/C24H28O4/c1-19(11-7-13-21(3)15-17-23(25)26)9-5-6-10-20(2)12-8-14-22(4)16-18-24(27)28/h5-18H,1-4H3,(H,25,26)(H,27,28)


name: Calcium dipalmitate
cas: 542-42-7
formula: C16H32O2.1/2Ca
inchikey: HRBZRZSCMANEHQ-UHFFFAOYSA-L
norman_susdat_id: NS00080560
smiles: [Ca+2].CCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCC(=O)[O-]
inchi:
InChI=1/2C16H32O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h2*2-15H2,1H3,(H,17,18);/q;;+2/p-2


name: 1-Glyceryl monohexadecanoate
cas: 542-44-9
chebiid: CHEBI:75811
chemspiderid: 14201
dtxsid: DTXSID00891470
formula: C19H38O4
inchikey: QHZLMUACJMDIAE-UHFFFAOYSA-N
norman_susdat_id: NS00010577
pubchem_cid: 14900
smiles: C(CCCCCCCCCCCCC)CC(OCC(CO)O)=O
inchi:
InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3


name: Heptacosan-14-one
cas: 542-50-7
dtxsid: DTXSID70202554
formula: C27H54O
inchikey: VCZMOZVQLARCOE-UHFFFAOYSA-N
norman_susdat_id: NS00043176
pubchem_cid: 10955
smiles: O=C(CCCCCCCCCCCCC)CCCCCCCCCCCCC
inchi:
InChI=1/C27H54O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(28)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3


name: Tetrahydrofurfuryl oleate
cas: 5420-17-7
formula: C23H42O3
inchikey: GIPDEPRRXIBGNF-KTKRTIGZSA-N
norman_susdat_id: NS00043237
pubchem_cid: 5354270
smiles: O=C(OCC1OCCC1)CCCCCCCC=CCCCCCCCC
inchi:
InChI=1/C23H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(24)26-21-22-18-17-20-25-22/h9-10,22H,2-8,11-21H2,1H3


name: (1R-(1a,4aÃŸ,4ba,10aa))-1,2,3,4,4a,4b,5,6,10,10a-Decahydro-7-isopropyl-1,4adimethylphenanthren-
cas: 54200-50-9
chemspiderid: 21161576
formula: C22H34O2
inchikey: JVRVYQYYINXFCM-UHFFFAOYSA-N
norman_susdat_id: NS00012181
pubchem_cid: 23451870
smiles: CC(C)C1=CC2=CC[C@H]3[C@@](C)(CCC[C@]3(C)[C@H]2CC1)COC(C)=O
inchi:
InChI=1S/C22H34O2/c1-15(2)17-7-9-19-18(13-17)8-10-20-21(4,14-24-16(3)23)11-6-12-22(19,20)5/h8,13,15,19-20H,6-7,9-12,14H2,1-5H3/t19-,20-,21-,22+/m0/s1


name: 1,1,2,3,4,4-Hexafluoro-1,2,3,4-tetrakis(heptafluoropropoxy)butane
cas: 54208-66-1
chemspiderid: NA
dtxsid: DTXSID60881317
formula: C16F34O4
inchikey: SSSVHFOLCNGWKK-UHFFFAOYSA-N
norman_susdat_id: NS00019124
pubchem_cid: NA
inchi:
InChI=1S/C16F34O4/c17-1(18,7(27,28)29)11(39,40)51-5(25,15(47,48)53-13(43,44)3(21,22)9(33,34)35)6(26,52-12(41,42)2(19,20)8(30,31)32)16(49,50)54-14(45,46)4(23,24)10(36,37)38

smiles:
FC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F


name: 2,4-bis(2,4-diamino-5-methyl-1-benzenazo)toluene
cas: 5421-66-9
formula: C21H24N8.2ClH
inchikey: SOJKLCSQJMPLCK-UHFFFAOYSA-N
norman_susdat_id: NS00080523
smiles: Cc1cc(N=Nc2ccc(C)c(c2)N=Nc3cc(C)c(N)cc3N)c(N)cc1N
inchi:
InChI=1/C21H24N8/c1-11-4-5-14(26-28-20-6-12(2)15(22)9-17(20)24)8-19(11)27-29-21-7-13(3)16(23)10-18(21)25/h4-10H,22-25H2,1-3H3


name: [1,1':4',1''-Terphenyl]-4-carbonitrile, 4''-pentyl-
cas: 54211-46-0
chemspiderid: 94527
dtxsid: DTXSID2068923
formula: C24H23N1
inchikey: AITQOXOBSMXBRV-UHFFFAOYSA-N
norman_susdat_id: NS00032999
pubchem_cid: 104707
smiles: CCCCCc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)C#N
inchi:
InChI=1S/C24H23N/c1-2-3-4-5-19-6-10-21(11-7-19)23-14-16-24(17-15-23)22-12-8-20(18-25)9-13-22/h6-17H,2-5H2,1H3


cas: 5422-17-3
formula: C35H24N8O12S2.3Na
inchikey: DBDVUUCUDYNZHB-UHFFFAOYSA-K
norman_susdat_id: NS00080524
name:
Trisodium 5-[[4'-[[8-amino-1-hydroxy-7-[(p-nitrophenyl)azo]-3,6-disulphonato-2-naphthyl]azo]-4-biphenyl]azo]salicylate

inchi:
InChI=1/C35H24N8O12S2.3Na/c36-31-30-20(15-28(56(50,51)52)32(31)41-38-23-9-12-25(13-10-23)43(48)49)16-29(57(53,54)55)33(34(30)45)42-39-22-7-3-19(4-8-22)18-1-5-21(6-2-18)37-40-24-11-14-27(44)26(17-24)35(46)47;;;/h1-17,44-45H,36H2,(H,46,47)(H,50,51,52)(H,53,54,55);;;/q;3*+1/p-3/rC35H22N8Na2O12S2.Na/c36-31-30-20(15-28(58(52,53)56-44)32(31)41-38-23-9-12-25(13-10-23)43(50)51)16-29(59(54,55)57-45)33(34(30)47)42-39-22-7-3-19(4-8-22)18-1-5-21(6-2-18)37-40-24-11-14-27(46)26(17-24)35(48)49;/h1-17,46-47H,36H2,(H,48,49);/q;+1/p-1

smiles:
Nc1c(N=Nc2ccc(cc2)N(=O)=O)c(cc3cc(c(N=Nc4ccc(cc4)c5ccc(cc5)N=Nc6ccc(O)c(c6)C(=O)O[Na])c(O)c13)S(=O)(=O)O[Na])S(=O)(=O)O[Na]


name: Benzyltributylazanium
cas: 54225-72-8
chemspiderid: 110968
formula: C19H34N1
inchikey: QSRFYFHZPSGRQX-UHFFFAOYSA-N
norman_susdat_id: NS00001241
pubchem_cid: 124611
smiles: CCCC[N+](CCCC)(CCCC)CC1=CC=CC=C1
inchi:
InChI=1S/C19H34N/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19/h10-14H,4-9,15-18H2,1-3H3/q+1


cas: 54229-13-9
dtxsid: DTXSID20886085
formula: C21H30ClN5O3
inchikey: ACBFJDARQXVXLX-UHFFFAOYSA-M
norman_susdat_id: NS00057930
pubchem_cid: 103880
smiles: [Cl-].O=[N+]([O-])C1=CC=C(N=NC2=CC=C(C=C2)N(CC)CC[N+](C)(C)CC(O)C)C(Cl)=C1
name:
[2-[[4-[(2-chloro-4-nitrophenyl)azo]phenyl]ethylamino]ethyl](2-hydroxypropyl)dimethylammonium chloride

inchi:
InChI=1/C21H29ClN5O3.ClH/c1-5-25(12-13-27(3,4)15-16(2)28)18-8-6-17(7-9-18)23-24-21-11-10-19(26(29)30)14-20(21)22;/h6-11,14,16,28H,5,12-13,15H2,1-4H3;1H/q+1;/p-1


name: Disodium 2-(2,4-dinitrophenylazo)-1-hydroxynaphthalene-3,6-disulphonate
cas: 5423-07-4
dtxsid: DTXSID0063866
formula: C16H12N4O11S2
inchikey: XBLIFEQTVVSTIM-UHFFFAOYSA-L
norman_susdat_id: NS00044385
pubchem_cid: NA
inchi:
InChI=1/C16H10N4O11S2.2Na/c21-16-11-3-2-10(32(26,27)28)5-8(11)6-14(33(29,30)31)15(16)18-17-12-4-1-9(19(22)23)7-13(12)20(24)25;;/h1-7,21H,(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2

smiles:
[Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC2=C(O)C3=CC=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])C(=C1)[N+](=O)[O-]


name: Adipic acid, compound with 1,4-bis(3-aminopropyl)piperazine (1:1)
cas: 5423-61-0
dtxsid: DTXSID5063867
formula: C10H24N4
inchikey: ZWPKWMGPJWNIKP-UHFFFAOYSA-N
norman_susdat_id: NS00044386
pubchem_cid: 165314
smiles: O=C(O)CCCCC(=O)O.NCCCN1CCN(CC1)CCCN
inchi:
InChI=1/C10H24N4.C6H10O4/c11-3-1-5-13-7-9-14(10-8-13)6-2-4-12;7-5(8)3-1-2-4-6(9)10/h1-12H2;1-4H2,(H,7,8)(H,9,10)


name: 1-((2,4,6-Tris(isopropyl)phenyl)sulphonyl)-1H-1,2,4-triazole
cas: 54230-60-3
chemspiderid: 600068
dtxsid: DTXSID20202584
formula: C17H25N3O2S1
inchikey: BKJMMUUBRUWPPQ-UHFFFAOYSA-N
norman_susdat_id: NS00033006
pubchem_cid: 688654
smiles: CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)n1cncn1
inchi:
InChI=1S/C17H25N3O2S/c1-11(2)14-7-15(12(3)4)17(16(8-14)13(5)6)23(21,22)20-10-18-9-19-20/h7-13H,1-6H3


name: 9-Oxo-10(E),12(E)-octadecadienoic acid
cas: 54232-58-5
chebiid: CHEBI:72843
chemspiderid: 4446138
formula: C18H30O3
inchikey: LUZSWWYKKLTDHU-SIGMCMEVSA-N
norman_susdat_id: NS00018018
pubchem_cid: 5283011
smiles: CCCCCC=CC=CC(=O)CCCCCCCC(=O)O
inchi:
InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6+,14-11+


name: CimetidineÂ sulfoxide/hydroxy
cas: 54237-72-8
chebiid: CHEBI:30731
chemspiderid: 56665
formula: C10H16N6O1S1
inchikey: HOJLJLYVNQFCRE-UHFFFAOYSA-N
norman_susdat_id: NS00004524
pubchem_cid: 62949
smiles: CN=C(NCCS(=O)Cc1[nH]cnc1C)NC#N
inchi:
InChI=1S/C10H16N6OS/c1-8-9(16-7-15-8)5-18(17)4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)


name: <U+03B3>-methyl-a,a-diphenylpiperidine-1-butyronitrile
cas: 5424-11-3
formula: C22H26N2
inchikey: ILJNEWQDWFOAGR-UHFFFAOYSA-N
norman_susdat_id: NS00044833
pubchem_cid: 95000
smiles: N#CC(C=1C=CC=CC1)(C=2C=CC=CC2)CC(N3CCCCC3)C
inchi:
InChI=1/C22H26N2/c1-19(24-15-9-4-10-16-24)17-22(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


name: ß-D-glucose pentakis[3,4-dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoate]
cas: 5424-20-4
chebiid: CHEBI:81066
formula: C76H52O46
inchikey: LRBQNJMCXXYXIU-PPKXGCFTSA-N
norman_susdat_id: NS00093444
inchi:
InChI=1/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2

smiles:
Oc1cc(cc(O)c1O)C(=O)Oc2cc(cc(O)c2O)C(=O)OC[C@H]3O[C@@H](OC(=O)c4cc(O)c(O)c(OC(=O)c5cc(O)c(O)c(O)c5)c4)[C@H](OC(=O)c6cc(O)c(O)c(OC(=O)c7cc(O)c(O)c(O)c7)c6)[C@@H](OC(=O)c8cc(O)c(O)c(OC(=O)c9cc(O)c(O)c(O)c9)c8)[C@@H]3OC(=O)c%10cc(O)c(O)c(OC(=O)c%11cc(O)c(O)c(O)c%11)c%10


name: 1,3-bis(4-amino-2-methyl-6-quinolyl)urea dihydrochloride
cas: 5424-37-3
formula: C21H20N6O.2ClH
inchikey: GKQYGRWQCWWSHN-UHFFFAOYSA-N
norman_susdat_id: NS00080922
smiles: Cl.Cl.Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1
inchi:
InChI=1/C21H20N6O.2ClH/c1-11-7-17(22)15-9-13(3-5-19(15)24-11)26-21(28)27-14-4-6-20-16(10-14)18(23)8-12(2)25-20;;/h3-10H,1-2H3,(H2,22,24)(H2,23,25)(H2,26,27,28);2*1H


name: 9,10-Anthracenedione, 1-amino-4-hydroxy-2-(4-methoxyphenoxy)-
cas: 54243-60-6
chemspiderid: 94532
dtxsid: DTXSID7068926
formula: C21H15N1O5
inchikey: BGIJPDMVGSTDDJ-UHFFFAOYSA-N
norman_susdat_id: NS00033013
pubchem_cid: 104712
smiles: COc1ccc(Oc2c(N)c3c(c(O)c2)C(=O)c2c(cccc2)C3=O)cc1
inchi:
InChI=1S/C21H15NO5/c1-26-11-6-8-12(9-7-11)27-16-10-15(23)17-18(19(16)22)21(25)14-5-3-2-4-13(14)20(17)24/h2-10,23H,22H2,1H3


name: 1-(tert-butylamino)-3-(2,5-dichlorophenoxy)propan-2-ol hydrochloride
cas: 54247-25-5
dtxsid: DTXSID10969235
formula: C13H19Cl2NO2
inchikey: GSMITOPOWVFGOM-UHFFFAOYSA-N
norman_susdat_id: NS00057931
pubchem_cid: 65814
smiles: Cl.ClC1=CC=C(Cl)C(OCC(O)CNC(C)(C)C)=C1
inchi:
InChI=1/C13H19Cl2NO2.ClH/c1-13(2,3)16-7-10(17)8-18-12-6-9(14)4-5-11(12)15;/h4-6,10,16-17H,7-8H2,1-3H3;1H


name: [bis(dodecylphenyl)] bis(dithiophosphate)
cas: 54261-67-5
chemspiderid: 108560
formula: C36H59O2P1S2
inchikey: KIHVMOUITFPOEI-UHFFFAOYSA-N
norman_susdat_id: NS00008518
pubchem_cid: 121669
smiles: CCCCCCCCCCCCc1ccc(OP(S)(=S)Oc2ccc(CCCCCCCCCCCC)cc2)cc1
inchi:
InChI=1S/C36H59O2PS2/c1-3-5-7-9-11-13-15-17-19-21-23-33-25-29-35(30-26-33)37-39(40,41)38-36-31-27-34(28-32-36)24-22-20-18-16-14-12-10-8-6-4-2/h25-32H,3-24H2,1-2H3,(H,40,41)


name: 11ß,17,21-trihydroxypregna-1,4-diene-3,20-dione 21-palmitate
cas: 54267-10-6
dtxsid: DTXSID60969285
formula: C37H58O6
inchikey: YNVPFGZVMSQKIC-CUUJIVLRSA-N
norman_susdat_id: NS00058332
pubchem_cid: 3085060
smiles: O=C1C=CC2(C(=C1)CCC3C4CCC(O)(C(=O)COC(=O)CCCCCCCCCCCCCCC)C4(C)CC(O)C32)C
inchi:
InChI=1/C37H58O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-33(41)43-26-32(40)37(42)23-21-30-29-19-18-27-24-28(38)20-22-35(27,2)34(29)31(39)25-36(30,37)3/h20,22,24,29-31,34,39,42H,4-19,21,23,25-26H2,1-3H3


name: 2-[2-[4-(dimethylamino)phenyl]vinyl]-1,3,3-trimethyl-3H-indolium chloride
cas: 54268-66-5
formula: C21H25N2.Cl
inchikey: OSZUKLZZXWAXEW-UHFFFAOYSA-M
norman_susdat_id: NS00089334
smiles: [Cl-].CN(C)c1ccc(\C=C\C2=[N+](C)c3ccccc3C2(C)C)cc1
inchi:
InChI=1/C21H25N2.ClH/c1-21(2)18-8-6-7-9-19(18)23(5)20(21)15-12-16-10-13-17(14-11-16)22(3)4;/h6-15H,1-5H3;1H/q+1;/p-1


name: 2-[4,4-bis[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3,3-trimethyl-3H-indolium chloride
cas: 54268-69-8
dtxsid: DTXSID00886088
formula: C31H36N3
inchikey: VAASUAVHNVHECY-UHFFFAOYSA-M
norman_susdat_id: NS00058333
pubchem_cid: NA
smiles: [Cl-].C=1C=CC2=C(C1)[N+](=C(C=CC=C(C3=CC=C(C=C3)N(C)C)C4=CC=C(C=C4)N(C)C)C2(C)C)C
inchi:
InChI=1/C31H36N3.ClH/c1-31(2)28-12-8-9-13-29(28)34(7)30(31)14-10-11-27(23-15-19-25(20-16-23)32(3)4)24-17-21-26(22-18-24)33(5)6;/h8-22H,1-7H3;1H/q+1;/p-1


name: 4,4'-[4-(2,3-dihydro-1,3,3-trimethyl-1H-indol-2-yl)buta-1,3-dienylidene]bis[N,N-dimethylaniline]
cas: 54268-90-5
dtxsid: DTXSID70886090
formula: C31H37N3
inchikey: AVBBJFZWWYSGND-UHFFFAOYSA-N
norman_susdat_id: NS00057932
pubchem_cid: 103889
smiles: C=1C=CC2=C(C1)N(C)C(C=CC=C(C3=CC=C(C=C3)N(C)C)C4=CC=C(C=C4)N(C)C)C2(C)C
inchi:
InChI=1/C31H37N3/c1-31(2)28-12-8-9-13-29(28)34(7)30(31)14-10-11-27(23-15-19-25(20-16-23)32(3)4)24-17-21-26(22-18-24)33(5)6/h8-22,30H,1-7H3


name: 1,2-Ethanediamine, N-[2-(diethylamino)ethyl]-N',N'-diethyl-N-phenyl-
cas: 5427-46-3
chemspiderid: 71791
dtxsid: DTXSID4063872
formula: C18H33N3
inchikey: FPVVUDMZUOYOEU-UHFFFAOYSA-N
norman_susdat_id: NS00033021
pubchem_cid: 79478
smiles: CCN(CC)CCN(CCN(CC)CC)c1ccccc1
inchi:
InChI=1S/C18H33N3/c1-5-19(6-2)14-16-21(17-15-20(7-3)8-4)18-12-10-9-11-13-18/h9-13H,5-8,14-17H2,1-4H3


cas: 54274-15-6
dtxsid: DTXSID1068932
formula: C39H29N9O12S3
inchikey: OFYAGCHKKIEWTB-UHFFFAOYSA-N
norman_susdat_id: NS00058366
pubchem_cid: NA
name:
4-amino-3-[[4-[[[4-[(8-amino-1-hydroxy-5-sulpho-2-naphthyl)azo]phenyl]amino]carbonyl]phenyl]azo]-5-hydroxy-6-(phenylazo)naphthalene-2,7-disulphonic acid

inchi:
InChI=1/C39H29N9O12S3/c40-27-15-17-29(61(52,53)54)26-14-16-28(37(49)33(26)27)46-43-25-12-10-22(11-13-25)42-39(51)20-6-8-24(9-7-20)45-47-35-30(62(55,56)57)18-21-19-31(63(58,59)60)36(38(50)32(21)34(35)41)48-44-23-4-2-1-3-5-23/h1-19,49-50H,40-41H2,(H,42,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)

smiles:
O=C(NC1=CC=C(N=NC=2C=CC3=C(C=CC(N)=C3C2O)S(=O)(=O)O)C=C1)C4=CC=C(N=NC=5C(N)=C6C(O)=C(N=NC=7C=CC=CC7)C(=CC6=CC5S(=O)(=O)O)S(=O)(=O)O)C=C4


name: Fluprostenol
cas: 54276-17-4
chebiid: CHEBI:60782
chemspiderid: 10637922
dtxsid: DTXSID7046122
formula: C23H29F3O6
inchikey: WWSWYXNVCBLWNZ-QIZQQNKQSA-N
norman_susdat_id: NS00018045
pubchem_cid: 5311100
smiles: C1C(C(C(C1O)C=CC(COC2=CC=CC(=C2)C(F)(F)F)O)CC=CCCCC(=O)O)O
inchi:
InChI=1S/C23H29F3O6/c24-23(25,26)15-6-5-7-17(12-15)32-14-16(27)10-11-19-18(20(28)13-21(19)29)8-3-1-2-4-9-22(30)31/h1,3,5-7,10-12,16,18-21,27-29H,2,4,8-9,13-14H2,(H,30,31)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1


name: 15-epi Cloprostenol
cas: 54276-22-1
formula: C22H29ClO6
inchikey: VJGGHXVGBSZVMZ-HBWANGNJSA-N
norman_susdat_id: NS00096443
smiles: C1C(C(C(C1O)C=CC(COC2=CC(=CC=C2)Cl)O)CC=CCCCC(=O)O)O
inchi:
InChI=1S/C22H29ClO6/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28)/b3-1-,11-10+/t16-,18+,19+,20-,21+/m0/s1


name: Benzenesulfonamide, N-(1,3-dibromo-2-naphthalenyl)-4-methyl-
cas: 54288-96-9
chemspiderid: 86002
dtxsid: DTXSID1068934
formula: C17H13Br2N1O2S1
inchikey: UVAKNVUPXFGEIM-UHFFFAOYSA-N
norman_susdat_id: NS00033028
pubchem_cid: 104717
smiles: Cc1ccc(cc1)S(=O)(=O)Nc1c(Br)cc2ccccc2c1Br
inchi:
InChI=1S/C17H13Br2NO2S/c1-11-6-8-13(9-7-11)23(21,22)20-17-15(18)10-12-4-2-3-5-14(12)16(17)19/h2-10,20H,1H3


name: Oleoylanilide
cas: 5429-85-6
formula: C24H39NO
inchikey: YPUOCYKJOLQYQS-UHFFFAOYSA-N
norman_susdat_id: NS00044298
pubchem_cid: 91544
smiles: O=C(NC=1C=CC=CC1)CCCCCCCC=CCCCCCCCC
inchi:
InChI=1/C24H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h9-10,16-18,20-21H,2-8,11-15,19,22H2,1H3,(H,25,26)


name: 3,7-bis(diethylamino)phenoxazin-5-ium chloride, compound with zinc chloride
cas: 54290-64-1
formula: C20H26N3O.xCl2Zn.Cl
inchikey: QWROZACRIPOSPD-UHFFFAOYSA-K
norman_susdat_id: NS00088839
smiles: [Cl-].[Cl-].[Cl-].[Zn+2].CCN(CC)c1ccc2nc3ccc(cc3[o+]c2c1)N(CC)CC
inchi:
InChI=1/C20H26N3O.3ClH.Zn/c1-5-22(6-2)15-9-11-17-19(13-15)24-20-14-16(23(7-3)8-4)10-12-18(20)21-17;;;;/h9-14H,5-8H2,1-4H3;3*1H;/q+1;;;;+2/p-3


name: 2,7-Naphthalenedisulfonic acid, 4-amino-3-[(4-aminophenyl)azo]-5-hydroxy-6-(phenylazo)-
cas: 54291-12-2
chemspiderid: 7850318
dtxsid: DTXSID6068935
formula: C22H18N6O7S2
inchikey: GBUZSOVDCZSPKS-UHFFFAOYSA-N
norman_susdat_id: NS00033031
pubchem_cid: NA
smiles: Nc1ccc(cc1)N=Nc1c(cc2C=C(/C(=N/Nc3ccccc3)/C(=O)c2c1N)S(=O)(=O)O)S(=O)(=O)O
inchi:
InChI=1S/C22H18N6O7S2/c23-13-6-8-15(9-7-13)26-27-20-16(36(30,31)32)10-12-11-17(37(33,34)35)21(22(29)18(12)19(20)24)28-25-14-4-2-1-3-5-14/h1-11,25H,23-24H2,(H,30,31,32)(H,33,34,35)/b27-26+,28-21-


name: Acetamide, N-[5-(diethylamino)-2-[(2-iodo-4,6-dinitrophenyl)azo]-4-methoxyphenyl]-
cas: 54292-17-0
chemspiderid: 94331
dtxsid: DTXSID1068936
formula: C19H21I1N6O6
inchikey: LZPFRHJGJWYXNJ-UHFFFAOYSA-N
norman_susdat_id: NS00033032
pubchem_cid: 104719
smiles: CCN(CC)c1cc(NC(=O)C)c(cc1OC)N=Nc1c(I)cc(cc1[N+](=O)[O-])[N+](=O)[O-]
inchi:
InChI=1S/C19H21IN6O6/c1-5-24(6-2)16-9-14(21-11(3)27)15(10-18(16)32-4)22-23-19-13(20)7-12(25(28)29)8-17(19)26(30)31/h7-10H,5-6H2,1-4H3,(H,21,27)/b23-22+


name: Acetamide, N-[5-(diethylamino)-2-[(2-iodo-4,6-dinitrophenyl)azo]phenyl]-
cas: 54292-18-1
chemspiderid: 4225
dtxsid: DTXSID6068937
formula: C18H19I1N6O5
inchikey: VCRDINZBONZRTI-UHFFFAOYSA-N
norman_susdat_id: NS00033033
pubchem_cid: 104720
smiles: CCN(CC)c1cc(NC(=O)C)c(cc1)N=Nc1c(I)cc(cc1[N+](=O)[O-])[N+](=O)[O-]
inchi:
InChI=1S/C18H19IN6O5/c1-4-23(5-2)12-6-7-15(16(9-12)20-11(3)26)21-22-18-14(19)8-13(24(27)28)10-17(18)25(29)30/h6-10H,4-5H2,1-3H3,(H,20,26)/b22-21+


name: Methanone, 1,4-phenylenebis[(4-phenoxyphenyl)-
cas: 54299-17-1
chemspiderid: 1551778
dtxsid: DTXSID5074056
formula: C32H22O4
inchikey: NWJVKSITTJQWCG-UHFFFAOYSA-N
norman_susdat_id: NS00007538
pubchem_cid: 2058710
smiles: O=C(c1ccc(Oc2ccccc2)cc1)c1ccc(cc1)C(=O)c1ccc(Oc2ccccc2)cc1
inchi:
InChI=1S/C32H22O4/c33-31(25-15-19-29(20-16-25)35-27-7-3-1-4-8-27)23-11-13-24(14-12-23)32(34)26-17-21-30(22-18-26)36-28-9-5-2-6-10-28/h1-22H


cas: 54302-05-5
dtxsid: DTXSID90880474
norman_susdat_id: NS00111959
name:
Copolymer of ethylene/tetrafluoroethylene/3,3,3-trifluoro-2-(trifluoromethyl)-1-propene (a number-average molecular weight is not less than 1,000 and the polymer is insoluble in water, lipid soluble solvent, usual solvent, acid and alkali)


name: p-[[3-methyl-4-[[4-[2-(sulphooxy)ethoxy]phenyl]azo]phenyl]azo]phenol
cas: 54307-21-0
formula: C21H20N4O6S
inchikey: UMHKKJXQNFBYPT-UHFFFAOYSA-N
norman_susdat_id: NS00089336
smiles: Oc1ccc(cc1)N=Nc3ccc(N=Nc2ccc(OCCOS(O)(=O)=O)cc2)c(C)c3
inchi:
InChI=1/C21H20N4O6S/c1-15-14-18(24-22-16-2-7-19(26)8-3-16)6-11-21(15)25-23-17-4-9-20(10-5-17)30-12-13-31-32(27,28)29/h2-11,14,26H,12-13H2,1H3,(H,27,28,29)


name: 2,3-epoxypropyl oleate
cas: 5431-33-4
chebiid: CHEBI:82469
formula: C21H38O3
inchikey: VWYIWOYBERNXLX-KTKRTIGZSA-N
norman_susdat_id: NS00044863
pubchem_cid: 5354568
smiles: O=C(OCC1OC1)CCCCCCCC=CCCCCCCCC
inchi:
InChI=1/C21H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h9-10,20H,2-8,11-19H2,1H3


name: N,N'-bis[4-(tert-butyl)phenyl]benzene-1,4-diamine
cas: 5432-99-5
dtxsid: DTXSID40969389
formula: C26H32N2
inchikey: RHAQEUSTCCHDAB-UHFFFAOYSA-N
norman_susdat_id: NS00044409
pubchem_cid: 21115636
smiles: C=1C=C(C=CC1NC2=CC=C(C=C2)C(C)(C)C)NC3=CC=C(C=C3)C(C)(C)C
inchi:
InChI=1/C26H32N2/c1-25(2,3)19-7-11-21(12-8-19)27-23-15-17-24(18-16-23)28-22-13-9-20(10-14-22)26(4,5)6/h7-18,27-28H,1-6H3


name: 7-[(6-deoxy-a-L-galactopyranosyl)oxy]-4-methyl-2H-1-benzopyran-2-one
cas: 54322-38-2
formula: C16H18O7
inchikey: CQKHENXHLAUMBH-CRLRYRHBSA-N
norman_susdat_id: NS00088900
smiles: C[C@@H]1O[C@@H](Oc2ccc3C(=CC(=O)Oc3c2)C)[C@@H](O)[C@H](O)[C@@H]1O
inchi:
InChI=1/C16H18O7/c1-7-5-12(17)23-11-6-9(3-4-10(7)11)22-16-15(20)14(19)13(18)8(2)21-16/h3-6,8,13-16,18-20H,1-2H3


name: Disodium hexadecenylsuccinate
cas: 54324-65-1
formula: C20H36O4.2Na
inchikey: PJMUCUJZVMMEBK-UHFFFAOYSA-L
norman_susdat_id: NS00089337
smiles: [Na+].[Na+].[O-]C(=O)CC(C=CCCCCCCCCCCCCCC)C([O-])=O
inchi:
InChI=1/C20H36O4.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24)17-19(21)22;;/h15-16,18H,2-14,17H2,1H3,(H,21,22)(H,23,24);;/q;2*+1/p-2


name: (benzoato-O,O')hydroxy(octadecanoato-O,O')aluminium
cas: 54326-11-3
formula: C25H41AlO5
inchikey: PMWKMVGWLYXGLN-UHFFFAOYSA-K
norman_susdat_id: NS00088648
smiles: CCCCCCCCCCCCCCCCCC(=O)O[Al](O)OC(=O)c1ccccc1
inchi:
InChI=1/C18H36O2.C7H6O2.Al.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-7(9)6-4-2-1-3-5-6;;/h2-17H2,1H3,(H,19,20);1-5H,(H,8,9);;1H2/q;;+3;/p-3/rC25H41AlO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(27)30-26(29)31-25(28)23-20-17-16-18-21-23/h16-18,20-21,29H,2-15,19,22H2,1H3


name: Protopseudohypericin
cas: 54328-09-5
chemspiderid: 4590328
dtxsid: DTXSID70202695
formula: C30H18O9
inchikey: QFAPJWSQKUFHAP-UHFFFAOYSA-N
norman_susdat_id: NS00094777
pubchem_cid: 5490324
smiles: CC1=CC2=C(C(O)=C1)C(=O)C1=C(O)C=C(O)C3=C1C2=C1C2=C(C(O)=CC(CO)=C2)C(=O)C2=C(O)C=C(O)C3=C12
inchi:
InChI=1S/C30H18O9/c1-9-2-11-19(13(32)3-9)29(38)25-17(36)6-15(34)23-24-16(35)7-18(37)26-28(24)22(21(11)27(23)25)12-4-10(8-31)5-14(33)20(12)30(26)39/h2-7,31-37H,8H2,1H3


name: Decarbamylcefoxitin
cas: 54333-94-7
chemspiderid: 4955384
dtxsid: DTXSID00202704
formula: C15H16N2O6S2
inchikey: ZTFUMAYWSRFLRO-HUUCEWRRSA-N
norman_susdat_id: NS00033050
pubchem_cid: 6452985
smiles: CO[C@@]1(NC(=O)Cc2cccs2)[C@H]2SCC(=C(N2C1=O)C(=O)O)CO
inchi:
InChI=1S/C15H16N2O6S2/c1-23-15(16-10(19)5-9-3-2-4-24-9)13(22)17-11(12(20)21)8(6-18)7-25-14(15)17/h2-4,14,18H,5-7H2,1H3,(H,16,19)(H,20,21)/t14-,15-/m1/s1


cas: 54340-60-2
dtxsid: DTXSID90202718
formula: C24H28Br2N2O4
inchikey: MJVBJZFHVCVMPR-UHFFFAOYSA-N
norman_susdat_id: NS00058418
pubchem_cid: NA
smiles: Cl.O=C(OC1=CC=C(C(=O)NC=2C(Br)=CC(Br)=CC2CN(C)C3CCCCC3)C(OC)=C1)C
name:
4-[N-[2,4-dibromo-6-[(cyclohexylmethylamino)methyl]phenyl]carbamoyl]-3-methoxyphenyl acetate monohydrochloride

inchi:
InChI=1/C24H28Br2N2O4.ClH/c1-15(29)32-19-9-10-20(22(13-19)31-3)24(30)27-23-16(11-17(25)12-21(23)26)14-28(2)18-7-5-4-6-8-18;/h9-13,18H,4-8,14H2,1-3H3,(H,27,30);1H


name: Bufuralol
cas: 54340-62-4
chebiid: CHEBI:34593
dtxsid: DTXSID30866414
formula: C16H23NO2
inchikey: SSEBTPPFLLCUMN-UHFFFAOYSA-N
norman_susdat_id: NS00057527
pubchem_cid: 71733
smiles: OC(C=1OC2=C(C=CC=C2CC)C1)CNC(C)(C)C
inchi:
InChI=1/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3


name: Furbucillin
cas: 54340-65-7
chemspiderid: 8155354
formula: C19H24N2O7S1
inchikey: FRUAVHAXMXYUGM-NFFDBFGFSA-N
norman_susdat_id: NS00011643
pubchem_cid: 9979762
smiles: CC(C)C[C@H](C(=O)N[C@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O)OC(=O)C3=CC=CO3
inchi:
InChI=1S/C19H24N2O7S/c1-9(2)8-11(28-18(26)10-6-5-7-27-10)14(22)20-12-15(23)21-13(17(24)25)19(3,4)29-16(12)21/h5-7,9,11-13,16H,8H2,1-4H3,(H,20,22)(H,24,25)/t11-,12-,13+,16-/m1/s1


name: Etretinate
cas: 54350-48-0
chebiid: CHEBI:4913
chemspiderid: 4445538
dtxsid: DTXSID0023036
formula: C23H30O3
inchikey: HQMNCQVAMBCHCO-DJRRULDNSA-N
norman_susdat_id: NS00010325
pubchem_cid: 5282375
smiles: CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C(=C(C=C1C)OC)C)C
inchi:
InChI=1S/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3/b11-9+,13-12+,16-10+,17-14+


name: 2-[1-(benzylidene)hexyl]-4-methyl-1,3-dioxolane
cas: 5436-77-1
formula: C17H24O2
inchikey: ZPFONCVCIDIULW-UHFFFAOYSA-N
norman_susdat_id: NS00043739
pubchem_cid: 95567
smiles: O1CC(OC1C(=CC=2C=CC=CC2)CCCCC)C
inchi:
InChI=1/C17H24O2/c1-3-4-6-11-16(17-18-13-14(2)19-17)12-15-9-7-5-8-10-15/h5,7-10,12,14,17H,3-4,6,11,13H2,1-2H3


name: 5-[(4-amino-1-naphthyl)azo]-2-anilinobenzenesulphonic acid
cas: 54363-79-0
formula: C22H18N4O3S
inchikey: BXYJHQULICQBSS-UHFFFAOYSA-N
norman_susdat_id: NS00057448
pubchem_cid: 3016873
smiles: O=S(=O)(O)C1=CC(N=NC2=CC=C(N)C=3C=CC=CC23)=CC=C1NC=4C=CC=CC4
inchi:
InChI=1/C22H18N4O3S/c23-19-11-13-20(18-9-5-4-8-17(18)19)26-25-16-10-12-21(22(14-16)30(27,28)29)24-15-6-2-1-3-7-15/h1-14,24H,23H2,(H,27,28,29)


cas: 54364-05-5
dtxsid: DTXSID20969463
formula: C27H30N2O11
inchikey: JUTLHLOAYINQFW-JSVZWFGHSA-N
norman_susdat_id: NS00058419
pubchem_cid: 56842086
smiles: Cl.O=C1C=2C=CC=C(OC)C2C(=O)C=3C(O)=C4C(=C(O)C13)CC(O)(C(=NO)CO)CC4OC5OC(C)C(O)C(N)C5
name:
(8S-cis)-10-[(3-amino-2,3,6-trideoxy-a-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-[2-hydroxy-1-(hydroxyimino)ethyl]-1-methoxynaphthacene-5,12-dione monohydrochloride

inchi:
InChI=1/C27H30N2O11.ClH/c1-10-22(31)13(28)6-17(39-10)40-15-8-27(36,16(9-30)29-37)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(38-2)18(11)25(21)34;/h3-5,10,13,15,17,22,30-31,33,35-37H,6-9,28H2,1-2H3;1H


cas: 543698-27-7
dtxsid: DTXSID30883005
norman_susdat_id: NS00109983
name:
1,1-Difluoroethene, polymer with tetrafluoroethene, perfluoro(3-methoxypropyl vinyl ether), and bromotrifluoroethene


cas: 5437-88-7
dtxsid: DTXSID8063884
formula: C50H40N6O8
inchikey: KLBVIRPOVIVOLL-UHFFFAOYSA-N
norman_susdat_id: NS00044370
pubchem_cid: NA
name:
2-Naphthalenecarboxamide, 4,4'-[(3,3'-dimethoxy[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[3-hydroxy-N-(2-methoxyphenyl)-

inchi:
InChI=1/C50H40N6O8/c1-61-41-19-11-9-17-37(41)51-49(59)35-25-31-13-5-7-15-33(31)45(47(35)57)55-53-39-23-21-29(27-43(39)63-3)30-22-24-40(44(28-30)64-4)54-56-46-34-16-8-6-14-32(34)26-36(48(46)58)50(60)52-38-18-10-12-20-42(38)62-2/h5-28,57-58H,1-4H3,(H,51,59)(H,52,60)

smiles:
O=C(NC=1C=CC=CC1OC)C2=CC=3C=CC=CC3C(N=NC=4C=CC(=CC4OC)C5=CC=C(N=NC6=C(O)C(=CC=7C=CC=CC76)C(=O)NC=8C=CC=CC8OC)C(OC)=C5)=C2O


name: C9-alkyl benzyl dimethyl quatenary ammonium
cas: 54374-88-8
chemspiderid: 149789
dtxsid: DTXSID80202747
formula: C18H32N
inchikey: VRYRQBMYZJZRAE-UHFFFAOYSA-N
norman_susdat_id: NS00095756
pubchem_cid: 171340
smiles: CCCCCCCCC[N+](C)(C)Cc1ccccc1
inchi:
InChI=1S/C18H32N/c1-4-5-6-7-8-9-13-16-19(2,3)17-18-14-11-10-12-15-18/h10-12,14-15H,4-9,13,16-17H2,1-3H3/q+1


name: 4-methylcoumarin-6-ylmethyliminodiacetic acid
cas: 54375-47-2
dtxsid: DTXSID90969475
formula: C15H15NO6
inchikey: IJHAVNKJMOPQCG-UHFFFAOYSA-N
norman_susdat_id: NS00057450
pubchem_cid: 3085064
smiles: O=C1OC=2C=CC(=CC2C(=C1)C)CN(CC(=O)O)CC(=O)O
inchi:
InChI=1/C15H15NO6/c1-9-4-15(21)22-12-3-2-10(5-11(9)12)6-16(7-13(17)18)8-14(19)20/h2-5H,6-8H2,1H3,(H,17,18)(H,19,20)


name: 2-[(2-methyl-1-oxoallyl)oxy]ethyl hydrogen 3-chloro-2-hydroxypropylphthalate
cas: 54380-33-5
dtxsid: DTXSID10969492
formula: C17H19ClO7
inchikey: SOXGPXOTUWGLJR-UHFFFAOYSA-N
norman_susdat_id: NS00057451
pubchem_cid: NA
smiles: O=C(O)C=1C(=CC=CC1CC(O)CCl)C(=O)OCCOC(=O)C(=C)C
inchi:
InChI=1/C17H19ClO7/c1-10(2)16(22)24-6-7-25-17(23)13-5-3-4-11(8-12(19)9-18)14(13)15(20)21/h3-5,12,19H,1,6-9H2,2H3,(H,20,21)


name: (p-ammoniophenyl)bis(2-hydroxyethyl)ammonium sulphate
cas: 54381-16-7
formula: C10H16N2O2.H2O4S
inchikey: KMCFMEHSEWDYKG-UHFFFAOYSA-N
norman_susdat_id: NS00089361
smiles: [NH3+]c1ccc(cc1)[NH+](CCO)CCO.[O-]S(=O)(=O)[O-]
inchi:
InChI=1/C10H16N2O2.H2O4S/c11-9-1-3-10(4-2-9)12(5-7-13)6-8-14;1-5(2,3)4/h1-4,13-14H,5-8,11H2;(H2,1,2,3,4)


name: 2,2-Bis(hydroxymethyl)propane-1,3-diyl dimyristate
cas: 54381-53-2
chemspiderid: 4955391
dtxsid: DTXSID30202757
formula: C33H64O6
inchikey: WSETZJFXXOFEBR-UHFFFAOYSA-N
norman_susdat_id: NS00033063
pubchem_cid: 6452994
smiles: CCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCCCCCCC
inchi:
InChI=1S/C33H64O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-31(36)38-29-33(27-34,28-35)30-39-32(37)26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35H,3-30H2,1-2H3


name: 1,2,3,4,5-Pentafluoro-6-(heptadecafluorooctyl)benzene
cas: 54387-09-6
dtxsid: DTXSID60850649
formula: C14F22
inchikey: XEEKUPFDNJGSMT-UHFFFAOYSA-N
norman_susdat_id: NS00110925
smiles: FC1=C(F)C(F)=C(C(F)=C1F)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/C14F22/c15-2-1(3(16)5(18)6(19)4(2)17)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)14(34,35)36


name: 1,1'-(6-Oxido-1,3,5-triazine-2,4-diyl)bis(1-methylpiperidinium) tetrafluoroborate(1-)
cas: 54388-43-1
chemspiderid: 23351356
dtxsid: DTXSID50202759
formula: C15H27N5O1
inchikey: OXKJLXPBCCPGKH-UHFFFAOYSA-N
norman_susdat_id: NS00033066
pubchem_cid: 44144631
smiles: [B+3].[F-].[F-].[F-].[F-].C[N+]1(CCCCC1)c1nc(nc([O-])n1)[N+]1(C)CCCCC1
inchi:
InChI=1S/C15H26N5O/c1-19(9-5-3-6-10-19)13-16-14(18-15(21)17-13)20(2)11-7-4-8-12-20/h3-12H2,1-2H3/q+1/p+1


name: Cryptotanshinone
cas: 5439-47-4
chebiid: CHEBI:149838
chemspiderid: 140851
formula: C19H20O3
inchikey: GVKKJJOMQCNPGB-JTQLQIEISA-N
norman_susdat_id: NS00011871
pubchem_cid: 160254
smiles: C[C@H]1COC2=C1C(=O)C(=O)c3c2ccc4c3CCCC4(C)C
inchi:
InChI=1S/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1


name: D-Glucitol 1,6-didocosanoate
cas: 54390-81-7
chemspiderid: 4955396
dtxsid: DTXSID70202776
formula: C50H98O8
inchikey: RQCGBGXFSUFQCD-FHFTZODCSA-N
norman_susdat_id: NS00033067
pubchem_cid: 6452999
smiles: CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC
inchi:
InChI=1S/C50H98O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(53)57-43-45(51)49(55)50(56)46(52)44-58-48(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45-46,49-52,55-56H,3-44H2,1-2H3/t45-,46+,49-,50-/m1/s1


name: Mavoglurant
cas: 543906-09-8
dtxsid: DTXSID30202777
formula: C19H23NO3
inchikey: ZFPZEYHRWGMJCV-ZHALLVOQSA-N
norman_susdat_id: NS00069300
pubchem_cid: 9926832
smiles: COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(C)c1
inchi:
InChI=1S/C19H23NO3/c1-14-5-3-6-15(13-14)8-11-19(22)10-4-7-17-16(19)9-12-20(17)18(21)23-2/h3,5-6,13,16-17,22H,4,7,9-10,12H2,1-2H3/t16-,17-,19-/m1/s1


name: SORBITAN TRIISOSTEA- RATE
cas: 54392-27-7
chemspiderid: 149792
formula: C60H114O8
inchikey: QWSHIYVIOOXKLL-UHFFFAOYSA-N
norman_susdat_id: NS00014102
pubchem_cid: NA
inchi:
InChI=1S/C60H114O8/c1-51(2)43-37-31-25-19-13-7-10-16-22-28-34-40-46-56(62)66-54(49-61)59-60(68-58(64)48-42-36-30-24-18-12-9-15-21-27-33-39-45-53(5)6)55(50-65-59)67-57(63)47-41-35-29-23-17-11-8-14-20-26-32-38-44-52(3)4/h51-55,59-61H,7-50H2,1-6H3/t54-,55+,59-,60-/m1/s1

smiles:
CC(C)CCCCCCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](OC(=O)CCCCCCCCCCCCCCC(C)C)[C@H]1OC(=O)CCCCCCCCCCCCCCC(C)C


name: 1H-Isoindole-1,3(2H)-dione, 5,5'-[(1-methylethylidene)bis(4,1-phenyleneoxy)]bis[2-methyl-
cas: 54395-52-7
chemspiderid: 97633
dtxsid: DTXSID0028036
formula: C33H26N2O6
inchikey: QXYUOZCGMWHVJB-UHFFFAOYSA-N
norman_susdat_id: NS00033071
pubchem_cid: 108586
smiles: CN1C(=O)c2c(cc(Oc3ccc(cc3)C(C)(C)c3ccc(Oc4cc5c(cc4)C(=O)N(C)C5=O)cc3)cc2)C1=O
inchi:
InChI=1S/C33H26N2O6/c1-33(2,19-5-9-21(10-6-19)40-23-13-15-25-27(17-23)31(38)34(3)29(25)36)20-7-11-22(12-8-20)41-24-14-16-26-28(18-24)32(39)35(4)30(26)37/h5-18H,1-4H3


name: Thromboxane B2
cas: 54397-85-2
chebiid: CHEBI:28728
chemspiderid: 4446261
formula: C20H34O6
inchikey: XNRNNGPBEPRNAR-JQBLCGNGSA-N
norman_susdat_id: NS00016752
pubchem_cid: 5283137
smiles: CCCCCC(C=CC1C(C(CC(O1)O)O)CC=CCCCC(=O)O)O
inchi:
InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1


name: Ethyl linoleate
cas: 544-35-4
chemspiderid: 4517632
formula: C20H36O2
inchikey: FMMOOAYVCKXGMF-UHFFFAOYSA-N
norman_susdat_id: NS00003902
pubchem_cid: 11001
smiles: CCCCCC=CCC=CCCCCCCCC(=O)OCC
inchi:
InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3


name: Ammonium oleate
cas: 544-60-5
formula: C18H34O2.H3N
inchikey: WFXRJNDIBXZNJK-KVVVOXFISA-N
norman_susdat_id: NS00080306
smiles: [NH4+].CCCCCCCC\C=C/CCCCCCCC(=O)[O-]
inchi:
InChI=1/C18H34O2.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h9-10H,2-8,11-17H2,1H3,(H,19,20);1H3


name: 3-(Octadecyloxy)-1,2-propanediol
cas: 544-62-7
chebiid: CHEBI:34117
chemspiderid: 3553
dtxsid: DTXSID0047799
formula: C21H44O3
inchikey: OGBUMNBNEWYMNJ-UHFFFAOYSA-N
norman_susdat_id: NS00013390
pubchem_cid: 3681
smiles: CCCCCCCCCCCCCCCCCCOCC(O)CO
inchi:
InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3


name: (9Z,11Z)-9,11-Octadecadienoic acid
cas: 544-70-7
dtxsid: DTXSID20873031
formula: C18H32O2
inchikey: JBYXPOFIGCOSSB-QRLRYFCNSA-N
norman_susdat_id: NS00077004
smiles: CCCCCCC=C/C=CCCCCCCCC(O)=O
inchi:
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7-,10-9-


name: Dotriacontane
cas: 544-85-4
chebiid: CHEBI:36020
chemspiderid: 10542
dtxsid: DTXSID5052202
formula: C32H66
inchikey: QHMGJGNTMQDRQA-UHFFFAOYSA-N
norman_susdat_id: NS00010777
pubchem_cid: 11008
smiles: C(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
inchi:
InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3


name: Hentricontan-1-ol
cas: 544-86-5
chebiid: CHEBI:27640
formula: C31H64O
inchikey: ROOBHHSRWJOKSH-UHFFFAOYSA-N
norman_susdat_id: NS00043311
pubchem_cid: 68345
smiles: OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
inchi:
InChI=1/C31H64O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32/h32H,2-31H2,1H3


name: Detajmium
cas: 5440-57-3
chemspiderid: 142722
formula: C27H42N3O3
inchikey: IXLGLCQSNUMEGQ-ULZCIMSGSA-N
norman_susdat_id: NS00100934
pubchem_cid: 162559
smiles: CC[C@@H]1[C@H]([N+]2([C@H]3CC1C4[C@@H]2C[C@@]5([C@H]3N(c6c5cccc6)C)[C@@H]4O)CC(CN(CC)CC)O)O
inchi:
InChI=1S/C27H42N3O3/c1-5-17-18-12-21-24-27(19-10-8-9-11-20(19)28(24)4)13-22(23(18)25(27)32)30(21,26(17)33)15-16(31)14-29(6-2)7-3/h8-11,16-18,21-26,31-33H,5-7,12-15H2,1-4H3/q+1/t16?,17-,18?,21-,22-,23?,24-,25+,26+,27+,30?/m0/s1


name: Anthra[9,1-bc]naphth[3,2,1-kl]acridine-5,13-dione
cas: 54401-87-5
dtxsid: DTXSID90202798
formula: C31H15NO2
inchikey: QGCBXDYRQDABNB-UHFFFAOYSA-N
norman_susdat_id: NS00056123
pubchem_cid: 6453001
smiles: O=C1C=2C=CC=CC2C3=CC=4C(=NC5=CC=CC=6C(=O)C=7C=CC=CC7C4C56)C=8C=CC=C1C83
inchi:
InChI=1/C31H15NO2/c33-30-18-9-3-1-7-16(18)23-15-24-27-17-8-2-4-10-19(17)31(34)22-13-6-14-25(28(22)27)32-29(24)20-11-5-12-21(30)26(20)23/h1-15H


name: Dihydro-3-(2-tetradecenyl)furan-2,5-dione
cas: 54405-64-0
dtxsid: DTXSID60886100
formula: C18H30O3
inchikey: UCXPNVVUUNXKPX-UHFFFAOYSA-N
norman_susdat_id: NS00056124
pubchem_cid: 108239
smiles: O=C1OC(=O)C(CC=CCCCCCCCCCCC)C1
inchi:
InChI=1/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17(19)21-18(16)20/h12-13,16H,2-11,14-15H2,1H3


name: Empenthrin
cas: 54406-48-3
chebiid: CHEBI:81804
chemspiderid: 4939400
dtxsid: DTXSID2058122
formula: C18H26O2
inchikey: YUGWDVYLFSETPE-JLHYYAGUSA-N
norman_susdat_id: NS00008644
pubchem_cid: 6434488
smiles: CCC=C(/C)C(OC(=O)C1C(C=C(C)C)C1(C)C)C#C
inchi:
InChI=1S/C18H26O2/c1-8-10-13(5)15(9-2)20-17(19)16-14(11-12(3)4)18(16,6)7/h2,10-11,14-16H,8H2,1,3-7H3/b13-10+


name: 2-Naphthalenecarboxamide, N-(3-chlorophenyl)-3-hydroxy-
cas: 5442-40-0
chemspiderid: 71823
dtxsid: DTXSID8063888
formula: C17H12Cl1N1O2
inchikey: CUTAMZZNECWJOY-UHFFFAOYSA-N
norman_susdat_id: NS00021205
pubchem_cid: 79513
smiles: Oc1cc2c(cccc2)cc1C(=O)Nc1cc(Cl)ccc1
inchi:
InChI=1S/C17H12ClNO2/c18-13-6-3-7-14(10-13)19-17(21)15-8-11-4-1-2-5-12(11)9-16(15)20/h1-10,20H,(H,19,21)


name: 2-OLEAMIDO-1,3-OCTA- DECANEDIOL
cas: 54422-45-6
chemspiderid: 4946485
formula: C36H71N1O3
inchikey: MJQIARGPQMNBGT-ZCXUNETKSA-N
norman_susdat_id: NS00013917
pubchem_cid: 6442401
smiles: CCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CCCCCCCC=C/CCCCCCCC
inchi:
InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,34-35,38-39H,3-16,19-33H2,1-2H3,(H,37,40)/b18-17-


name: (9alpha,11alpha,15S)-9,11,15-Trihydroxy-3-methoxyprost-13-en-1-oic acid
cas: 54432-43-8
chemspiderid: 21467054
dtxsid: DTXSID80724555
formula: C21H38O6
inchikey: UBKBNBIEPZZFBF-XZFPMTPLSA-N
norman_susdat_id: NS00017056
pubchem_cid: 91885952
smiles: CCCCCC(C=CC1C(CC(C1CCCCC(CC(=O)O)OC)O)O)O
inchi:
InChI=1S/C21H38O6/c1-3-4-5-8-15(22)11-12-18-17(19(23)14-20(18)24)10-7-6-9-16(27-2)13-21(25)26/h11-12,15-20,22-24H,3-10,13-14H2,1-2H3,(H,25,26)/b12-11+/t15-,16?,17+,18+,19-,20+/m0/s1


cas: 54436-08-7
chemspiderid: 171663
dtxsid: DTXSID90202839
formula: C19H25N3O4
inchikey: ZCIBOLOZGULXSR-UHFFFAOYSA-N
norman_susdat_id: NS00033082
pubchem_cid: 198329
smiles: COC(=O)c1c(C)[nH]c2ccc3OCN(CCN4CCOCC4)Cc3c12
name:
Pyrrolo(3,2-f)(1,3)benzoxazine-9-carboxylic acid, 1,2,3,7-tetrahydro-8-methyl-2-(2-(4-morpholinyl)ethyl)-, methyl ester

inchi:
InChI=1S/C19H25N3O4/c1-13-17(19(23)24-2)18-14-11-22(6-5-21-7-9-25-10-8-21)12-26-16(14)4-3-15(18)20-13/h3-4,20H,5-12H2,1-2H3


name: Potassium 2-hexyldecanoate
cas: 54439-51-9
formula: C16H32O2.K
inchikey: YDHKPQHNLJFGFB-UHFFFAOYSA-M
norman_susdat_id: NS00088889
smiles: [K+].CCCCCCCCC(CCCCCC)C(=O)[O-]
inchi:
InChI=1/C16H32O2.K/c1-3-5-7-9-10-12-14-15(16(17)18)13-11-8-6-4-2;/h15H,3-14H2,1-2H3,(H,17,18);/q;+1/p-1


name: 1-(3-(Perfluorooctyl)propyl)-2H-3,1-benzoxazine-2,4(1H)-dione
cas: 544418-04-4
chemspiderid: 9585908
dtxsid: DTXSID40464965
formula: C19H10F17N1O3
inchikey: JRKNOQQQWMFWME-UHFFFAOYSA-N
norman_susdat_id: NS00019125
pubchem_cid: 11411015
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)CCCN1C(=O)OC(=O)C2=CC=CC=C12
inchi:
InChI=1S/C19H10F17NO3/c20-12(21,6-3-7-37-9-5-2-1-4-8(9)10(38)40-11(37)39)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h1-2,4-5H,3,6-7H2


cas: 54444-01-8
formula: C21H26N4O6
inchikey: KOFZFWFIYXNDHR-UHFFFAOYSA-N
norman_susdat_id: NS00056558
pubchem_cid: 3016880
smiles: O=C1C(=CC=CC=CC=2C(=O)N(C(=O)N(C2O)CC)CC)C(=O)N(C(=O)N1CC)CC
name:
5-[5-(1,3-diethyl-1,2,3,4-tetrahydro-6-hydroxy-2,4-dioxo-5-pyrimidinyl)penta-2,4-dienylidene]-1,3-diethylbarbituric acid

inchi:
InChI=1/C21H26N4O6/c1-5-22-16(26)14(17(27)23(6-2)20(22)30)12-10-9-11-13-15-18(28)24(7-3)21(31)25(8-4)19(15)29/h9-13,26H,5-8H2,1-4H3


cas: 54450-67-8
formula: C19H23N3O4S.Na
inchikey: JGCRRHYEUGXAOJ-UHFFFAOYSA-M
norman_susdat_id: NS00088417
smiles: CC1(C)SC2C(N3C(=O)C(NC3(C)C)c4ccccc4)C(=O)N2C1C(=O)O[Na]
name:
Sodium [2S-[2a,5a,6ß(S*)]]-6-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

inchi:
InChI=1/C19H23N3O4S.Na/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10;/h5-9,11-13,16,20H,1-4H3,(H,25,26);/q;+1/p-1


name: 1-(9,10-Dihydro-7-octyl-2-phenanthryl)butan-1-one
cas: 54454-88-5
chemspiderid: 2284733
dtxsid: DTXSID50202855
formula: C26H34O1
inchikey: ODGPXCJPHXHBCO-UHFFFAOYSA-N
norman_susdat_id: NS00033089
pubchem_cid: 3016881
smiles: CCCCCCCCc1cc2c(cc1)c1c(CC2)cc(cc1)C(=O)CCC
inchi:
InChI=1S/C26H34O/c1-3-5-6-7-8-9-11-20-12-16-24-21(18-20)13-14-22-19-23(15-17-25(22)24)26(27)10-4-2/h12,15-19H,3-11,13-14H2,1-2H3


name: 1-(9,10-dihydro-7-octyl-2-phenanthryl)hexanone
cas: 54454-95-4
dtxsid: DTXSID50969618
formula: C28H38O
inchikey: VBNLHDIGXFBUGA-UHFFFAOYSA-N
norman_susdat_id: NS00056559
pubchem_cid: 21149476
smiles: O=C(CC=1C=CC=2C3=CC=C(C=C3CCC2C1)CCCCCCCC)CCCC
inchi:
InChI=1/C28H38O/c1-3-5-7-8-9-10-11-22-13-17-27-24(19-22)15-16-25-20-23(14-18-28(25)27)21-26(29)12-6-4-2/h13-14,17-20H,3-12,15-16,21H2,1-2H3


name: N-(2-carboxyethyl)-N-[(4-methylphenyl)sulphonyl]-ß-alanine
cas: 5446-58-2
formula: C13H17NO6S
inchikey: LBANXBGLPMAEBA-UHFFFAOYSA-N
norman_susdat_id: NS00043764
pubchem_cid: 79524
smiles: O=C(O)CCN(CCC(=O)O)S(=O)(=O)C1=CC=C(C=C1)C
inchi:
InChI=1/C13H17NO6S/c1-10-2-4-11(5-3-10)21(19,20)14(8-6-12(15)16)9-7-13(17)18/h2-5H,6-9H2,1H3,(H,15,16)(H,17,18)


name: N4,n6-bis[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
cas: 544678-82-2
dtxsid: DTXSID00415352
formula: C22H22N4O2
inchikey: GTBUZLPQANSGGE-UHFFFAOYSA-N
norman_susdat_id: NS00070804
pubchem_cid: 5289109
smiles: Cc1cccc(CNC(=O)c2cc(C(=O)NCc3cccc(C)c3)ncn2)c1
inchi:
InChI=1S/C22H22N4O2/c1-15-5-3-7-17(9-15)12-23-21(27)19-11-20(26-14-25-19)22(28)24-13-18-8-4-6-16(2)10-18/h3-11,14H,12-13H2,1-2H3,(H,23,27)(H,24,28)


name: N4,n6-bis[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
cas: 544678-85-5
formula: C22H20F2N4O2
inchikey: PYFRREJCFXFNRR-UHFFFAOYSA-N
norman_susdat_id: NS00070805
pubchem_cid: 5289110
smiles: Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)ccc1F
inchi:
InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)


name: 3,4-bis(benzyloxy)benzaldehyde
cas: 5447-02-9
dtxsid: DTXSID10202871
formula: C21H18O3
inchikey: XDDLXZHBWVFPRG-UHFFFAOYSA-N
norman_susdat_id: NS00043810
pubchem_cid: 79526
smiles: O=CC1=CC=C(OCC=2C=CC=CC2)C(OCC=3C=CC=CC3)=C1
inchi:
InChI=1/C21H18O3/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/h1-14H,15-16H2


name: 2-[[4,5-dihydro-3-methyl-5-oxo-1-(4-sulphophenyl)-1H-pyrazol-4-yl]azo]benzoic acid
cas: 54480-58-9
formula: C17H14N4O6S
inchikey: ISIJLUXQMTWMLC-UHFFFAOYSA-N
norman_susdat_id: NS00088428
smiles: OC(=O)c3ccccc3N=NC2C(\C)=N/N(c1ccc(cc1)S(O)(=O)=O)C2=O
inchi:
InChI=1/C17H14N4O6S/c1-10-15(19-18-14-5-3-2-4-13(14)17(23)24)16(22)21(20-10)11-6-8-12(9-7-11)28(25,26)27/h2-9,15H,1H3,(H,23,24)(H,25,26,27)


name: Diethyl 2,2'-dithiobisbenzoate
cas: 54481-26-4
chemspiderid: 4955409
dtxsid: DTXSID60202886
formula: C18H18O4S2
inchikey: RUOMYSSJJNEDSR-UHFFFAOYSA-N
norman_susdat_id: NS00033098
pubchem_cid: 6453012
smiles: CCOC(=O)c1ccccc1SSc1c(cccc1)C(=O)OCC
inchi:
InChI=1S/C18H18O4S2/c1-3-21-17(19)13-9-5-7-11-15(13)23-24-16-12-8-6-10-14(16)18(20)22-4-2/h5-12H,3-4H2,1-2H3


name: 2,3-dihydroxypropyl 2-[[8-[(trifluoromethyl)thio]-4-quinolyl]amino]benzoate hydrochloride
cas: 54494-56-3
dtxsid: DTXSID10969679
formula: C20H17F3N2O4S
inchikey: WSGIELNUOPWZOB-UHFFFAOYSA-N
norman_susdat_id: NS00056671
pubchem_cid: 3016885
smiles: Cl.O=C(OCC(O)CO)C=1C=CC=CC1NC=2C=CN=C3C(SC(F)(F)F)=CC=CC32
inchi:
InChI=1/C20H17F3N2O4S.ClH/c21-20(22,23)30-17-7-3-5-13-16(8-9-24-18(13)17)25-15-6-2-1-4-14(15)19(28)29-11-12(27)10-26;/h1-9,12,26-27H,10-11H2,(H,24,25);1H


name: Tazettine
cas: 545-16-4
formula: C18H21NO5
inchikey: YLWAQARRNQVEHD-UHFFFAOYSA-N
norman_susdat_id: NS00101188
smiles: CN1CC2(C3(C1CC(C=C3)OC)C4=CC5=C(C=C4CO2)OCO5)O
inchi:
InChI=1S/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3


name: Gitoxigenin
cas: 545-26-6
chebiid: CHEBI:38105
chemspiderid: 309300
dtxsid: DTXSID20878642
formula: C23H34O5
inchikey: PVAMXWLZJKTXFW-VQMOFDJESA-N
norman_susdat_id: NS00004870
pubchem_cid: 348482
smiles: C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)C[C@H](O)[C@@H]2C1=CC(=O)OC1
inchi:
InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21+,22-,23+/m1/s1


name: Gitoroside
cas: 545-27-7
chemspiderid: 92508
dtxsid: DTXSID20202903
formula: C29H44O8
inchikey: IQOYEMCASBGLJD-XQZIZVGLSA-N
norman_susdat_id: NS00033114
pubchem_cid: 21117720
smiles: CC1OC(CC(O)C1O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(O)CC32O)C2=CC(=O)OC2)C1
inchi:
InChI=1S/C29H44O8/c1-15-26(33)21(30)12-24(36-15)37-18-6-8-27(2)17(11-18)4-5-20-19(27)7-9-28(3)25(16-10-23(32)35-14-16)22(31)13-29(20,28)34/h10,15,17-22,24-26,30-31,33-34H,4-9,11-14H2,1-3H3/t15-,17-,18+,19+,20-,21+,22-,24+,25-,26-,27+,28-,29+/m1/s1


name: Zygadenine
cas: 545-45-9
chebiid: CHEBI:10130
chemspiderid: 442987
formula: C27H43NO7
inchikey: NPNDUIMQBJIGQS-IDFKWMMPSA-N
norman_susdat_id: NS00094293
pubchem_cid: 391290
smiles:
C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)CC[C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)(C)O


name: Lup-20(29)-en-3-ol, (3ß)-
cas: 545-47-1
chebiid: CHEBI:6570
formula: C30H50O
inchikey: MQYXUWHLBZFQQO-QGTGJCAVSA-N
norman_susdat_id: NS00043298
pubchem_cid: 259846
smiles: OC1CCC2(C)C(CCC3(C)C2CCC4C5C(C(=C)C)CCC5(C)CCC43C)C1(C)C
inchi:
InChI=1/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3


name: (3ß)-olean-12-ene-3,28-diol
cas: 545-48-2
chebiid: CHEBI:67939
formula: C30H50O2
inchikey: PSZDOEIIIJFCFE-OSQDELBUSA-N
norman_susdat_id: NS00043364
pubchem_cid: 101761
smiles: OCC12CCC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1
inchi:
InChI=1/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3


name: Rhodexin A
cas: 545-49-3
chemspiderid: 441868
formula: C29H44O9
inchikey: HFMLTKBZNAPPNY-CEKKCSHUSA-N
norman_susdat_id: NS00093822
pubchem_cid: 390444
smiles:
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O)O


name: Delcosine
cas: 545-56-2
chebiid: CHEBI:4381
chemspiderid: 441725
formula: C24H39NO7
inchikey: BMZNJVXOLCBDPZ-AXCJZLSHSA-N
norman_susdat_id: NS00094356
pubchem_cid: 390328
smiles:
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)O)COC


name: AC1MRPWB
cas: 545-68-6
dtxsid: DTXSID00392795
formula: C19H23NO3
inchikey: WXVSPYOOFCCEII-UHFFFAOYSA-N
norman_susdat_id: NS00094610
pubchem_cid: 21679844
smiles: COC1CC23N(CC=C2C=C1)CCC1=CC(OC)=C(OC)C=C31
inchi:
InChI=1S/C19H23NO3/c1-21-15-5-4-14-7-9-20-8-6-13-10-17(22-2)18(23-3)11-16(13)19(14,20)12-15/h4-5,7,10-11,15H,6,8-9,12H2,1-3H3


name: Dimepheptanol
cas: 545-90-4
chebiid: CHEBI:135332
chemspiderid: 26418
dtxsid: DTXSID40110031
formula: C21H29N1O1
inchikey: QIRAYNIFEOXSPW-UHFFFAOYSA-N
norman_susdat_id: NS00002679
pubchem_cid: 28397
smiles: CCC(O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
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


name: Phenadoxone hydrochloride
cas: 545-91-5
dtxsid: DTXSID00969688
formula: C23H29NO2
inchikey: QGUPBYVADAJUNT-UHFFFAOYSA-N
norman_susdat_id: NS00043299
pubchem_cid: 10089
smiles: Cl.O=C(CC)C(C=1C=CC=CC1)(C=2C=CC=CC2)CC(N3CCOCC3)C
inchi:
InChI=1/C23H29NO2.ClH/c1-3-22(25)23(20-10-6-4-7-11-20,21-12-8-5-9-13-21)18-19(2)24-14-16-26-17-15-24;/h4-13,19H,3,14-18H2,1-2H3;1H


name: Propallylonal
cas: 545-93-7
chebiid: CHEBI:135199
chemspiderid: 10554
dtxsid: DTXSID00202906
formula: C10H13Br1N2O3
inchikey: KTGWBBOJAGDSHN-UHFFFAOYSA-N
norman_susdat_id: NS00003752
pubchem_cid: 11020
smiles: CC(C)C1(CC(Br)=C)C(=O)NC(=O)NC1=O
inchi:
InChI=1S/C10H13BrN2O3/c1-5(2)10(4-6(3)11)7(14)12-9(16)13-8(10)15/h5H,3-4H2,1-2H3,(H2,12,13,14,15,16)


name: 3-O-methylsulphonyl-1,2,5,6-di-O-isopropylidene-a-D-glucofuranose
cas: 5450-26-0
formula: C13H22O8S
inchikey: CLCAOXSGSHWACR-UHFFFAOYSA-N
norman_susdat_id: NS00043397
pubchem_cid: 225084
smiles: O=S(=O)(OC1C(OC2OC(OC21)(C)C)C3OC(OC3)(C)C)C
inchi:
InChI=1/C13H22O8S/c1-12(2)16-6-7(18-12)8-9(21-22(5,14)15)10-11(17-8)20-13(3,4)19-10/h7-11H,6H2,1-5H3


name: Disodium 1,4-dihydroxybutane-1,4-disulphonate
cas: 5450-96-4
dtxsid: DTXSID70889485
formula: C4H10O8S2
inchikey: SSGMHPVCXKEOSW-UHFFFAOYSA-L
norman_susdat_id: NS00044016
pubchem_cid: 21593
smiles: [Na+].[Na+].O=S(=O)([O-])C(O)CCC(O)S(=O)(=O)[O-]
inchi:
InChI=1/C4H10O8S2.2Na/c5-3(13(7,8)9)1-2-4(6)14(10,11)12;;/h3-6H,1-2H2,(H,7,8,9)(H,10,11,12);;/q;2*+1/p-2


name: Etofylline clofibrate
cas: 54504-70-0
chebiid: CHEBI:135681
chemspiderid: 37521
dtxsid: DTXSID0023032
formula: C19H21Cl1N4O5
inchikey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
norman_susdat_id: NS00033102
pubchem_cid: 41109
smiles: Cn1c2c(n(CCOC(=O)C(C)(C)Oc3ccc(Cl)cc3)cn2)c(=O)n(C)c1=O
inchi:
InChI=1S/C19H21ClN4O5/c1-19(2,29-13-7-5-12(20)6-8-13)17(26)28-10-9-24-11-21-15-14(24)16(25)23(4)18(27)22(15)3/h5-8,11H,9-10H2,1-4H3


name: N,N'-Dihexadecylethylenediamine
cas: 5451-07-0
chemspiderid: 71847
dtxsid: DTXSID30202919
formula: C34H72N2
inchikey: ZXQDJNRWUYMIMK-UHFFFAOYSA-N
norman_susdat_id: NS00033103
pubchem_cid: 79538
smiles: CCCCCCCCCCCCCCCCNCCNCCCCCCCCCCCCCCCC
inchi:
InChI=1S/C34H72N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-33-34-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36H,3-34H2,1-2H3


name: (E)-1-butyl-4-[1-chloro-2-(4-ethoxyphenyl)vinyl]benzene
cas: 54513-47-2
formula: C20H23ClO
inchikey: YEJFQWHGEFCWJX-HMMYKYKNSA-N
norman_susdat_id: NS00056579
pubchem_cid: 6364544
smiles: ClC(=CC1=CC=C(OCC)C=C1)C2=CC=C(C=C2)CCCC
inchi:
InChI=1/C20H23ClO/c1-3-5-6-16-7-11-18(12-8-16)20(21)15-17-9-13-19(14-10-17)22-4-2/h7-15H,3-6H2,1-2H3


cas: 54518-41-1
dtxsid: DTXSID8068961
formula: C25H20ClN3O13S4
inchikey: HAYRGMPWYJSHBP-UHFFFAOYSA-N
norman_susdat_id: NS00056580
pubchem_cid: 108604
name:
4-[[3-[(2-chloroethyl)sulphonyl]benzoyl]amino]-5-hydroxy-6-[(2-sulphophenyl)azo]naphthalene-1,7-disulphonic acid

inchi:
InChI=1/C25H20ClN3O13S4/c26-10-11-43(32,33)15-5-3-4-14(12-15)25(31)27-18-8-9-19(44(34,35)36)16-13-21(46(40,41)42)23(24(30)22(16)18)29-28-17-6-1-2-7-20(17)45(37,38)39/h1-9,12-13,30H,10-11H2,(H,27,31)(H,34,35,36)(H,37,38,39)(H,40,41,42)

smiles:
O=C(NC1=CC=C(C=2C=C(C(N=NC=3C=CC=CC3S(=O)(=O)O)=C(O)C12)S(=O)(=O)O)S(=O)(=O)O)C4=CC=CC(=C4)S(=O)(=O)CCCl


name: 2-chloroethyl methyl 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
cas: 54527-89-8
dtxsid: DTXSID80969747
formula: C18H20ClN2O6
inchikey: HFLGCPOPFWAWDG-UHFFFAOYSA-N
norman_susdat_id: NS00056581
pubchem_cid: 3016888
smiles: O=C(OC)C1=C(NC(=C(C(=O)OCCCl)C1C=2C=CC=C(C2)[N+](=O)[O-])C)C
inchi:
InChI=1/C18H19ClN2O6/c1-10-14(17(22)26-3)16(12-5-4-6-13(9-12)21(24)25)15(11(2)20-10)18(23)27-8-7-19/h4-6,9,16,20H,7-8H2,1-3H3


name: Ethyl 5-(2,2,3,3,4,4,4-heptafluorobutanamido)-1-phenyl-1H-pyrazole-4-carboxylate
cas: 545359-89-5
dtxsid: DTXSID60896289
formula: C16H12F7N3O3
inchikey: NMUOCMHRTRQPTH-UHFFFAOYSA-N
norman_susdat_id: NS00111114
smiles: CCOC(=O)c1cnn(c1NC(=O)C(F)(F)C(F)(F)C(F)(F)F)-c1ccccc1
inchi:
InChI=1S/C16H12F7N3O3/c1-2-29-12(27)10-8-24-26(9-6-4-3-5-7-9)11(10)25-13(28)14(17,18)15(19,20)16(21,22)23/h3-8H,2H2,1H3,(H,25,28)


name: 1-(7-Hexyl-9,10-dihydro-2-phenanthryl)octan-1-one
cas: 54547-81-8
chemspiderid: 2284743
dtxsid: DTXSID80202969
formula: C28H38O1
inchikey: REINEERFPNVNMJ-UHFFFAOYSA-N
norman_susdat_id: NS00033123
pubchem_cid: 3016891
smiles: CCCCCCCC(=O)c1cc2c(cc1)c1c(CC2)cc(CCCCCC)cc1
inchi:
InChI=1S/C28H38O/c1-3-5-7-9-11-13-28(29)25-17-19-27-24(21-25)16-15-23-20-22(14-18-26(23)27)12-10-8-6-4-2/h14,17-21H,3-13,15-16H2,1-2H3


name: D-Glucopyranoside, hexyl
cas: 54549-24-5
chemspiderid: 149803
dtxsid: DTXSID1041843
formula: C12H24O6
inchikey: JVAZJLFFSJARQM-OZRWLHRGSA-N
norman_susdat_id: NS00011519
pubchem_cid: 171355
smiles: CCCCCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
inchi:
InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9-,10+,11-,12?/m1/s1


name: Benzene-1,2,4-tricarboxylic acid, compound with 4,5-dihydro-2-phenyl-1H-imidazole (1:1)
cas: 54553-87-6
formula: C9H10N2.C9H6O6
inchikey: XSUIFBBMMDAUOR-UHFFFAOYSA-N
norman_susdat_id: NS00088927
smiles: OC(=O)c1ccc(C(=O)O)c(c1)C(=O)O.C2CN=C(N2)c3ccccc3
inchi:
InChI=1/C9H10N2.C9H6O6/c1-2-4-8(5-3-1)9-10-6-7-11-9;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-5H,6-7H2,(H,10,11);1-3H,(H,10,11)(H,12,13)(H,14,15)


name: Benzene-1,2,4-tricarboxylic acid, compound with 4,5-dihydro-2-phenyl-1H-imidazole (1:2)
cas: 54553-88-7
formula: C9H10N2.1/2C9H6O6
inchikey: GNDKIGLSJDLPLO-UHFFFAOYSA-N
norman_susdat_id: NS00088530
smiles: OC(=O)c1ccc(C(=O)O)c(c1)C(=O)O.C2CN=C(N2)c3ccccc3.C4CN=C(N4)c5ccccc5
inchi:
InChI=1/2C9H10N2.C9H6O6/c2*1-2-4-8(5-3-1)9-10-6-7-11-9;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h2*1-5H,6-7H2,(H,10,11);1-3H,(H,10,11)(H,12,13)(H,14,15)


name: Benzene-1,2,4,5-tetracarboxylic acid, compound with 4,5-dihydro-2-phenyl-1H-imidazole (1:1)
cas: 54553-90-1
formula: C10H6O8.C9H10N2
inchikey: TZBVXASHYYFGHZ-UHFFFAOYSA-N
norman_susdat_id: NS00088928
smiles: OC(=O)c1cc(C(=O)O)c(cc1C(=O)O)C(=O)O.C2CN=C(N2)c3ccccc3
inchi:
InChI=1/C10H6O8.C9H10N2/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;1-2-4-8(5-3-1)9-10-6-7-11-9/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);1-5H,6-7H2,(H,10,11)


name: Benzene-1,2,4,5-tetracarboxylic acid, compound with 4,5-dihydro-2-phenyl-1H-imidazole (1:2)
cas: 54553-91-2
formula: C10H6O8.2C9H10N2
inchikey: XSMMIZPIWZYHNL-UHFFFAOYSA-N
norman_susdat_id: NS00088929
smiles: OC(=O)c1cc(C(=O)O)c(cc1C(=O)O)C(=O)O.C2CN=C(N2)c3ccccc3.C4CN=C(N4)c5ccccc5
inchi:
InChI=1/C10H6O8.2C9H10N2/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;2*1-2-4-8(5-3-1)9-10-6-7-11-9/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);2*1-5H,6-7H2,(H,10,11)


name: 1,3,5-triazine-2,4,6(1H,3H,5H)-trione, lead salt
cas: 54554-36-8
formula: C3H3N3O3.xPb
inchikey: ZHKYPEFVHONVKL-UHFFFAOYSA-N
norman_susdat_id: NS00088930
smiles: [Pb].O=C1NC(=O)NC(=O)N1
inchi:
InChI=1/C3H3N3O3.Pb.2H/c7-1-4-2(8)6-3(9)5-1;;;/h(H3,4,5,6,7,8,9);;;/q;+4;;/rC3H3N3O3.H2Pb/c7-1-4-2(8)6-3(9)5-1;/h(H3,4,5,6,7,8,9);1H2/q;+4


name: 2-Propenoic acid, 2-[[[(3-isocyanatomethylphenyl)amino]carbonyl]oxy]ethyl ester
cas: 54554-39-1
chemspiderid: 97654
dtxsid: DTXSID8068965
formula: C14H14N2O5
inchikey: BGJFAGLDVUUDFJ-UHFFFAOYSA-N
norman_susdat_id: NS00033126
pubchem_cid: 108608
smiles: C=CC(=O)OCCOC(=O)Nc1cc(CN=C=O)ccc1
inchi:
InChI=1S/C14H14N2O5/c1-2-13(18)20-6-7-21-14(19)16-12-5-3-4-11(8-12)9-15-10-17/h2-5,8H,1,6-7,9H2,(H,16,19)


name: (R*,S*)-1,1,2,3,4,4-Hexafluoro-1,2,3,4-tetrakis(heptafluoropropoxy)butane
cas: 54572-17-7
dtxsid: DTXSID10881367
formula: C16F34O4
inchikey: SSSVHFOLCNGWKK-OLQVQODUSA-N
norman_susdat_id: NS00109228
inchi:
InChI=1/C16F34O4/c17-1(18,7(27,28)29)11(39,40)51-5(25,15(47,48)53-13(43,44)3(21,22)9(33,34)35)6(26,52-12(41,42)2(19,20)8(30,31)32)16(49,50)54-14(45,46)4(23,24)10(36,37)38/t5-,6+

smiles:
FC(F)(F)C(F)(F)C(F)(F)OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F


name: Doxercalciferol
cas: 54573-75-0
dtxsid: DTXSID50860671
formula: C28H44O2
inchikey: HKXBNHCUPKIYDM-HBZIUUSASA-N
norman_susdat_id: NS00070459
pubchem_cid: 46705423
smiles: C=C1/C(=C/C=C2CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C[C@@H](O)C[C@@H]1O
inchi:
InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12+/t19-,20+,24+,25+,26-,27-,28+/m0/s1


name: 6'-(diethylamino)-2'-(octylamino)spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one
cas: 54574-01-5
dtxsid: DTXSID80885433
formula: C32H38N2O3
inchikey: NMDQDUHQWBIVNL-UHFFFAOYSA-N
norman_susdat_id: NS00056237
pubchem_cid: 108249
smiles: O=C1OC2(C3=CC=C(C=C3OC4=CC=C(C=C42)NCCCCCCCC)N(CC)CC)C=5C=CC=CC15
inchi:
InChI=1/C32H38N2O3/c1-4-7-8-9-10-13-20-33-23-16-19-29-28(21-23)32(26-15-12-11-14-25(26)31(35)37-32)27-18-17-24(22-30(27)36-29)34(5-2)6-3/h11-12,14-19,21-22,33H,4-10,13,20H2,1-3H3


name: 6'-(diethylamino)-2'-(dioctylamino)spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one
cas: 54574-07-1
dtxsid: DTXSID90969819
formula: C40H54N2O3
inchikey: SAGNMSDKVIHAAE-UHFFFAOYSA-N
norman_susdat_id: NS00057560
pubchem_cid: 6453031
smiles: O=C1OC2(C3=CC=C(C=C3OC4=CC=C(C=C42)N(CCCCCCCC)CCCCCCCC)N(CC)CC)C=5C=CC=CC15
inchi:
InChI=1/C40H54N2O3/c1-5-9-11-13-15-19-27-42(28-20-16-14-12-10-6-2)31-24-26-37-36(29-31)40(34-22-18-17-21-33(34)39(43)45-40)35-25-23-32(30-38(35)44-37)41(7-3)8-4/h17-18,21-26,29-30H,5-16,19-20,27-28H2,1-4H3


name: N,N-Dioctyl-p-anisidine
cas: 54574-23-1
chemspiderid: 2284746
dtxsid: DTXSID10203000
formula: C23H41N1O1
inchikey: QGIAFYUUXOEZIP-UHFFFAOYSA-N
norman_susdat_id: NS00033130
pubchem_cid: 3016894
smiles: CCCCCCCCN(CCCCCCCC)c1ccc(OC)cc1
inchi:
InChI=1S/C23H41NO/c1-4-6-8-10-12-14-20-24(21-15-13-11-9-7-5-2)22-16-18-23(25-3)19-17-22/h16-19H,4-15,20-21H2,1-3H3


name: 2-[4-(Dibutylamino)-2-hydroxybenzoyl]benzoic acid
cas: 54574-82-2
chemspiderid: 1469612
dtxsid: DTXSID5029762
formula: C22H27N1O4
inchikey: QPNFUBAIQZJEPO-UHFFFAOYSA-N
norman_susdat_id: NS00001443
pubchem_cid: 1910825
smiles: CCCCN(CCCC)c1ccc(C(=O)c2ccccc2C(O)=O)c(O)c1
inchi:
InChI=1S/C22H27NO4/c1-3-5-13-23(14-6-4-2)16-11-12-19(20(24)15-16)21(25)17-9-7-8-10-18(17)22(26)27/h7-12,15,24H,3-6,13-14H2,1-2H3,(H,26,27)


name: (R)-(4-hydroxyphenyl)(phenylacetamido)acetic acid
cas: 54582-01-3
dtxsid: DTXSID80203012
formula: C16H15NO4
inchikey: VYRLGZVBBQVMRK-OAHLLOKOSA-N
norman_susdat_id: NS00056615
pubchem_cid: 20836159
smiles: O=C(O)C(NC(=O)CC=1C=CC=CC1)C2=CC=C(O)C=C2
inchi:
InChI=1/C16H15NO4/c18-13-8-6-12(7-9-13)15(16(20)21)17-14(19)10-11-4-2-1-3-5-11/h1-9,15,18H,10H2,(H,17,19)(H,20,21)


name: 3,6-bis[2-(dimethylamino)ethoxy]-9H-xanthen-9-one dihydrochloride
cas: 54593-27-0
dtxsid: DTXSID80969848
formula: C21H26N2O4
inchikey: YGPTVYNBVYFRLU-UHFFFAOYSA-N
norman_susdat_id: NS00056239
pubchem_cid: 124183
smiles: Cl.Cl.O=C1C2=CC=C(OCCN(C)C)C=C2OC3=CC(OCCN(C)C)=CC=C31
inchi:
InChI=1/C21H26N2O4.2ClH/c1-22(2)9-11-25-15-5-7-17-19(13-15)27-20-14-16(26-12-10-23(3)4)6-8-18(20)21(17)24;;/h5-8,13-14H,9-12H2,1-4H3;2*1H


name: Conessine
cas: 546-06-5
chebiid: CHEBI:27965
chemspiderid: 389885
dtxsid: DTXSID6046000
formula: C24H40N2
inchikey: GPLGAQQQNWMVMM-MYAJQUOBSA-N
norman_susdat_id: NS00033145
pubchem_cid: 441082
smiles: C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23CN1C)N(C)C
inchi:
InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18-,19+,20+,21-,22-,23-,24-/m0/s1


name: Tomatidenol
cas: 546-40-7
chemspiderid: 91871142
formula: C27H43NO2
inchikey: KWVISVAMQJWJSZ-HOFADDDFSA-N
norman_susdat_id: NS00094327
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=C6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1


cas: 546-43-0
dtxsid: DTXSID90877864
formula: C15H20O2
inchi: InChI=1/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3
inchikey: PXOYOCNNSUAQNS-UHFFFAOYSA-N
norman_susdat_id: NS00043300
pubchem_cid: 327378
smiles: O=C1OC2CC3(C(=CC2C1=C)C(C)CCC3)C
name:
[3aR-(3aa,5ß,8aß,9aa)]-3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylenenaphtho[2,3-b]furan-2(3H)-one


name: 2,4,6-trimethyl-2,4,6-triphenylcyclotrisiloxane
cas: 546-45-2
dtxsid: DTXSID0060272
formula: C21H24O3Si3
inchikey: HAURRGANAANPSQ-UHFFFAOYSA-N
norman_susdat_id: NS00043301
pubchem_cid: 18901
smiles: O1[Si](O[Si](O[Si]1(C=2C=CC=CC2)C)(C=3C=CC=CC3)C)(C=4C=CC=CC4)C
inchi:
InChI=1/C21H24O3Si3/c1-25(19-13-7-4-8-14-19)22-26(2,20-15-9-5-10-16-20)24-27(3,23-25)21-17-11-6-12-18-21/h4-18H,1-3H3


name: Pempidine hydrogen tartrate
cas: 546-48-5
formula: C10H21N.C4H6O6
inchikey: AAFNEINEQRQMTF-UHFFFAOYSA-N
norman_susdat_id: NS00080301
smiles: CN1C(C)(C)CCCC1(C)C.OC(C(O)C(=O)O)C(=O)O
inchi:
InChI=1/C10H21N.C4H6O6/c1-9(2)7-6-8-10(3,4)11(9)5;5-1(3(7)8)2(6)4(9)10/h6-8H2,1-5H3;1-2,5-6H,(H,7,8)(H,9,10)


name: Octaphenylcyclotetrasiloxane
cas: 546-56-5
dtxsid: DTXSID5052206
formula: C48H40O4Si4
inchikey: VSIKJPJINIDELZ-UHFFFAOYSA-N
norman_susdat_id: NS00043365
pubchem_cid: 68347
inchi:
InChI=1/C48H40O4Si4/c1-9-25-41(26-10-1)53(42-27-11-2-12-28-42)49-54(43-29-13-3-14-30-43,44-31-15-4-16-32-44)51-56(47-37-21-7-22-38-47,48-39-23-8-24-40-48)52-55(50-53,45-33-17-5-18-34-45)46-35-19-6-20-36-46/h1-40H

smiles:
O1[Si](O[Si](O[Si](O[Si]1(C=2C=CC=CC2)C=3C=CC=CC3)(C=4C=CC=CC4)C=5C=CC=CC5)(C=6C=CC=CC6)C=7C=CC=CC7)(C=8C=CC=CC8)C=9C=CC=CC9


name: erythralosamine
cas: 546-57-6
chemspiderid: NA
formula: C31H53N1O8
inchikey: IPJDHYXHIGJGJB-PYVGKMICSA-N
norman_susdat_id: NS00040754
pubchem_cid: 21579399
inchi:
InChI=1S/C31H53NO8/c1-11-23-29(7)13-17(2)31(15-36-29)16-37-30(8,14-18(31)3)26(20(5)24(33)21(6)27(35)39-23)40-28-25(34)22(32(9)10)12-19(4)38-28/h13,18-26,28,33-34H,11-12,14-16H2,1-10H3/t18-,19-,20+,21-,22+,23-,24+,25-,26-,28+,29+,30-,31?/m1/s1

smiles:
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@]2(C)C[C@@H](C)C3(CO2)CO[C@@]1(C)C=C3C


name: Verbascose
cas: 546-62-3
chebiid: CHEBI:28586
dtxsid: DTXSID10969856
formula: C30H52O26
inchikey: FLUADVWHMHPUCG-SWPIJASHSA-N
norman_susdat_id: NS00042851
pubchem_cid: 441434
smiles: OCC1OC(OCC2OC(OCC3OC(OCC4OC(OC5(OC(CO)C(O)C5O)CO)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O
inchi:
InChI=1/C30H52O26/c31-1-7-12(34)17(39)21(43)26(51-7)48-3-9-13(35)18(40)22(44)27(52-9)49-4-10-14(36)19(41)23(45)28(53-10)50-5-11-15(37)20(42)24(46)29(54-11)56-30(6-33)25(47)16(38)8(2-32)55-30/h7-29,31-47H,1-6H2


name: Tricholine citrate
cas: 546-63-4
formula: C6H5O7.3C5H14NO
inchikey: RPERJPYDELTDMR-UHFFFAOYSA-K
norman_susdat_id: NS00080610
smiles: C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-]
inchi:
InChI=1/C6H8O7.3C5H14NO/c7-3(8)1-6(13,5(11)12)2-4(9)10;3*1-6(2,3)4-5-7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*7H,4-5H2,1-3H3/q;3*+1/p-3


name: Sodium hydrogen 4-amino-5-hydroxynaphthalene-2,7-disulphonate
cas: 5460-09-3
dtxsid: DTXSID4027600
inchikey: APRRQJCCBSJQOQ-UHFFFAOYSA-M
norman_susdat_id: NS00076490
pubchem_cid: 3871454
smiles: c1c2cc(cc(c2c(cc1S(=O)(=O)O)N)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)/p-1


name: MAGNESIUM LINOLEATE
cas: 5460-94-6
dtxsid: DTXSID00715425
formula: C18H32MgO2
inchikey: POGKENLOISLRIE-NBTZWHCOSA-N
norman_susdat_id: NS00113672
smiles: [Mg++].CCCCCC=C/CC=C/CCCCCCCC(O)=O
inchi:
InChI=1S/C18H32O2.Mg/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);/q;+2/b7-6-,10-9-;


cas: 54605-02-6
chemspiderid: NA
formula: C27H36Br1F1O5
inchikey: HADKLZYRJQQANH-YTFFSALGSA-N
norman_susdat_id: NS00007277
pubchem_cid: NA
name:
Pregna-1,4-diene-3,20-dione, 9-bromo-6-fluoro-11-hydroxy-16-methyl-21-[(1-oxopentyl)oxy]-, (6a,11ÃŸ,16a)-

inchi:
InChI=1S/C27H36BrFO5/c1-5-6-7-23(33)34-14-21(31)24-15(2)10-17-18-12-20(29)19-11-16(30)8-9-26(19,4)27(18,28)22(32)13-25(17,24)3/h8-9,11,15,17-18,20,22,24,32H,5-7,10,12-14H2,1-4H3/t15-,17+,18+,20+,22+,24-,25+,26+,27+/m1/s1

smiles:
CCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@]12C


cas: 54605-45-7
formula: C24H20I6N4O8.2C7H17NO5
inchikey: HOBKVSAGFBYKRQ-VRWDCWMNSA-N
norman_susdat_id: NS00088244
name:
Bis[1-deoxy-1-(methylammonio)-D-glucitol] 3,3'-(adipoyldiimino)bis[2,4,6-triiodo-5-(N-methylcarbamoyl)benzoate]

inchi:
InChI=1/C24H20I6N4O8.2C7H17NO5/c1-31-21(37)9-13(25)11(23(39)40)17(29)19(15(9)27)33-7(35)5-3-4-6-8(36)34-20-16(28)10(22(38)32-2)14(26)12(18(20)30)24(41)42;2*1-8-2-4(10)6(12)7(13)5(11)3-9/h3-6H2,1-2H3,(H,31,37)(H,32,38)(H,33,35)(H,34,36)(H,39,40)(H,41,42);2*4-13H,2-3H2,1H3

smiles:
CNC(=O)c1c(I)c(NC(=O)CCCCC(=O)Nc2c(I)c(C(=O)[O-])c(I)c(C(=O)NC)c2I)c(I)c(C(=O)[O-])c1I.C[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.C[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO


name: 1-{4-[(2H-1,3-Benzodioxol-5-yl)methyl]piperazin-1-yl}-2,2,3,3,4,4,4-heptafluorobutan-1-one
cas: 546063-97-2
dtxsid: DTXSID00896268
formula: C16H15F7N2O3
inchikey: CEOUNYCXGKQTNL-UHFFFAOYSA-N
norman_susdat_id: NS00109042
smiles: FC(F)(F)C(F)(F)C(F)(F)C(=O)N1CCN(Cc2ccc3OCOc3c2)CC1
inchi:
InChI=1S/C16H15F7N2O3/c17-14(18,15(19,20)16(21,22)23)13(26)25-5-3-24(4-6-25)8-10-1-2-11-12(7-10)28-9-27-11/h1-2,7H,3-6,8-9H2


name: URB-597
cas: 546141-08-6
chemspiderid: 1156960
dtxsid: DTXSID70203046
formula: C20H22N2O3
inchikey: ROFVXGGUISEHAM-UHFFFAOYSA-N
norman_susdat_id: NS00017274
pubchem_cid: 1383884
smiles: C1CCC(CC1)NC(=O)OC2=CC=CC(=C2)C3=CC(=CC=C3)C(=O)N
inchi:
InChI=1S/C20H22N2O3/c21-19(23)16-8-4-6-14(12-16)15-7-5-11-18(13-15)25-20(24)22-17-9-2-1-3-10-17/h4-8,11-13,17H,1-3,9-10H2,(H2,21,23)(H,22,24)


name: Uridine 5'-benzoate
cas: 54618-06-3
chemspiderid: 218884
dtxsid: DTXSID20203051
formula: C16H16N2O7
inchikey: SRLQBOIASWUQBN-FMKGYKFTSA-N
norman_susdat_id: NS00033148
pubchem_cid: 473560
smiles: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COC(=O)c1ccccc1)n1ccc(=O)[nH]c1=O
inchi:
InChI=1S/C16H16N2O7/c19-11-6-7-18(16(23)17-11)14-13(21)12(20)10(25-14)8-24-15(22)9-4-2-1-3-5-9/h1-7,10,12-14,20-21H,8H2,(H,17,19,23)/t10-,12-,13-,14-/m1/s1


cas: 5462-29-3
chemspiderid: 2273210
dtxsid: DTXSID8063919
formula: C18H10Cl2O2S2
inchikey: HUGACAUYNJDGTB-ZCXUNETKSA-N
norman_susdat_id: NS00013529
pubchem_cid: 3005833
smiles: Cc1cc(Cl)cc2C(=O)C(Sc12)=C/3Sc4c(C)cc(Cl)cc4C3=O
name:
Benzo[b]thiophen-3(2H)-one, 5-chloro-2-(5-chloro-7-methyl-3-oxobenzo[b]thien-2(3H)-ylidene)-7-methyl-

inchi:
InChI=1S/C18H10Cl2O2S2/c1-7-3-9(19)5-11-13(21)17(23-15(7)11)18-14(22)12-6-10(20)4-8(2)16(12)24-18/h3-6H,1-2H3/b18-17-


name: 1-(4-aminophenyl)-2,3-dihydro-1,3,3-trimethyl-1H-inden-5-amine
cas: 54628-89-6
dtxsid: DTXSID30969898
formula: C18H22N2
inchikey: CGSKOGYKWHUSLC-UHFFFAOYSA-N
norman_susdat_id: NS00056278
pubchem_cid: 3016901
smiles: NC1=CC=C(C=C1)C2(C3=CC=C(N)C=C3C(C)(C)C2)C
inchi:
InChI=1/C18H22N2/c1-17(2)11-18(3,12-4-6-13(19)7-5-12)15-9-8-14(20)10-16(15)17/h4-10H,11,19-20H2,1-3H3


name: Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[(4-amino-1-naphthalenyl)azo]-
cas: 5463-64-9
chemspiderid: 85578
dtxsid: DTXSID2063921
formula: C34H26N6O6S2
inchikey: BEOHKTZPLVXCFG-UHFFFAOYSA-N
norman_susdat_id: NS00033152
pubchem_cid: 94848
smiles: Nc1c2ccccc2c(cc1)N=Nc1cc(c(/C=C/c2ccc(cc2S(=O)(=O)O)N=Nc2c3ccccc3c(N)cc2)cc1)S(=O)(=O)O
inchi:
InChI=1S/C34H26N6O6S2/c35-29-15-17-31(27-7-3-1-5-25(27)29)39-37-23-13-11-21(33(19-23)47(41,42)43)9-10-22-12-14-24(20-34(22)48(44,45)46)38-40-32-18-16-30(36)26-6-2-4-8-28(26)32/h1-20H,35-36H2,(H,41,42,43)(H,44,45,46)/b10-9+,39-37-,40-38+


name: Carbamic acid, N-(3-isocyanatomethylphenyl)-, 2-ethylhexyl ester
cas: 54634-94-5
chemspiderid: 84835
dtxsid: DTXSID80886107
formula: C17H24N2O3
inchikey: HZXOAHQYDYYYQI-UHFFFAOYSA-N
norman_susdat_id: NS00001234
pubchem_cid: 93998
smiles: CCCCC(CC)COC(=O)Nc1cccc(CN=C=O)c1
inchi:
InChI=1S/C17H24N2O3/c1-3-5-7-14(4-2)12-22-17(21)19-16-9-6-8-15(10-16)11-18-13-20/h6,8-10,14H,3-5,7,11-12H2,1-2H3,(H,19,21)


cas: 54636-84-9
chemspiderid: 97659
dtxsid: DTXSID3068968
formula: C29H36Cl4N4O2
inchikey: UDVIVSCMZQLZQL-UHFFFAOYSA-N
norman_susdat_id: NS00022352
pubchem_cid: 108613
smiles: CCCCCCCCCCCCCC(=O)Nc1cc(NC2=NN(C(=O)C2)c2c(Cl)cc(Cl)cc2Cl)c(Cl)cc1
name:
Tetradecanamide, N-[4-chloro-3-[[4,5-dihydro-5-oxo-1-(2,4,6-trichlorophenyl)-1H-pyrazol-3-yl]amino]phenyl]-

inchi:
InChI=1S/C29H36Cl4N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-27(38)34-21-14-15-22(31)25(18-21)35-26-19-28(39)37(36-26)29-23(32)16-20(30)17-24(29)33/h14-18H,2-13,19H2,1H3,(H,34,38)(H,35,36)


cas: 54639-48-4
chemspiderid: 23351367
dtxsid: DTXSID40716259
formula: C28H24N2O5S1
inchikey: HJINVAQLVZRFTL-UHFFFAOYSA-N
norman_susdat_id: NS00002808
pubchem_cid: 54694555
smiles: OC1=C(N2C(SC1)C(NC(=O)Cc1ccccc1)C2=O)C(=O)OC(c1ccccc1)c1ccccc1
name:
Diphenylmethyl (6R,7R)-3-hydroxy-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

inchi:
InChI=1S/C28H24N2O5S/c31-21-17-36-27-23(29-22(32)16-18-10-4-1-5-11-18)26(33)30(27)24(21)28(34)35-25(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,23,25,27,31H,16-17H2,(H,29,32)


cas: 54639-52-0
dtxsid: DTXSID90969910
formula: C29H26N2O6S
inchikey: QLVVZQVGFLLLLB-CUBQBAPOSA-N
norman_susdat_id: NS00056296
pubchem_cid: NA
smiles: O=C(OC(C=1C=CC=CC1)C=2C=CC=CC2)C3=C(OC)CSC4N3C(=O)C4NC(=O)COC=5C=CC=CC5
name:
Diphenylmethyl (6R-trans)-3-methoxy-8-oxo-7-(phenoxyacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

inchi:
InChI=1/C29H26N2O6S/c1-35-22-18-38-28-24(30-23(32)17-36-21-15-9-4-10-16-21)27(33)31(28)25(22)29(34)37-26(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-16,24,26,28H,17-18H2,1H3,(H,30,32)


name: Hydrogen trichlorozincate(1-), compound with N,N,N',N'-tetramethylacridine-3,6-diamine (1:1)
cas: 5464-59-5
formula: C17H19N3.Cl3Zn.H
inchikey: VADJQOXWNSPOQA-UHFFFAOYSA-K
norman_susdat_id: NS00080400
smiles: CN(C)c1ccc2cc3ccc(cc3nc2c1)N(C)C.Cl[Zn-](Cl)Cl
inchi:
InChI=1/C17H19N3.3ClH.Zn/c1-19(2)14-7-5-12-9-13-6-8-15(20(3)4)11-17(13)18-16(12)10-14;;;;/h5-11H,1-4H3;3*1H;/q;;;;+2/p-3/rC17H19N3.Cl3Zn/c1-19(2)14-7-5-12-9-13-6-8-15(20(3)4)11-17(13)18-16(12)10-14;1-4(2)3/h5-11H,1-4H3;/q;-1


name: Ethenyl heptadecafluorononanoate
cas: 54640-64-1
dtxsid: DTXSID10895929
formula: C11H3F17O2
inchikey: PQEMXLVPFPSANM-UHFFFAOYSA-N
norman_susdat_id: NS00109372
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)OC=C
inchi:
InChI=1S/C11H3F17O2/c1-2-30-3(29)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h2H,1H2


name: N-[(benzyloxy)carbonyl]-L-valine, compound with dicyclohexylamine (1:1)
cas: 54647-77-7
formula: C13H17NO4.C12H23N
inchikey: DKSXSYBQFIICCS-MERQFXBCSA-N
norman_susdat_id: NS00088557
smiles: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)O.C2CCC(CC2)NC3CCCCC3
inchi:
InChI=1/C13H17NO4.C12H23N/c1-9(2)11(12(15)16)14-13(17)18-8-10-6-4-3-5-7-10;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h3-7,9,11H,8H2,1-2H3,(H,14,17)(H,15,16);11-13H,1-10H2


name: Melamine, N2,N4,N6-triisopropyl-
cas: 5465-03-2
dtxsid: DTXSID90203104
formula: C12H24N6
inchikey: VHYSDRYXGKFTPY-UHFFFAOYSA-N
norman_susdat_id: NS00044057
pubchem_cid: 21623
smiles: N=1C(=NC(=NC1NC(C)C)NC(C)C)NC(C)C
inchi:
InChI=1/C12H24N6/c1-7(2)13-10-16-11(14-8(3)4)18-12(17-10)15-9(5)6/h7-9H,1-6H3,(H3,13,14,15,16,17,18)


name: Octinoxate
cas: 5466-77-3
chemspiderid: 4895586
dtxsid: DTXSID1025302
formula: C18H26O3
inchikey: QWCWKLVBVVZSKI-JLHYYAGUSA-N
norman_susdat_id: NS00004841
pubchem_cid: 6364661
smiles: CCC(C)CCCCOC(=O)C=Cc1ccc(OC)cc1
eea_notation: CAS_5466-77-3
inchi:
InChI=1S/C18H26O3/c1-4-15(2)7-5-6-14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+


name: 6,6'-Thiobis(2,3-dihydro-1,1,3,3-tetramethyl-1H-inden-5-ol)
cas: 54661-52-8
chemspiderid: 4955446
dtxsid: DTXSID10203121
formula: C26H34O2S1
inchikey: IQAXMKPWRISDJK-UHFFFAOYSA-N
norman_susdat_id: NS00033162
pubchem_cid: 6453049
smiles: CC1(C)CC(C)(C)c2c1cc(O)c(Sc1cc3c(cc1O)C(C)(C)CC3(C)C)c2
inchi:
InChI=1S/C26H34O2S/c1-23(2)13-25(5,6)17-11-21(19(27)9-15(17)23)29-22-12-18-16(10-20(22)28)24(3,4)14-26(18,7)8/h9-12,27-28H,13-14H2,1-8H3


name: 6,6'-Methylenebis(1,1,3,3-tetramethylindan-5-ol)
cas: 54661-53-9
chemspiderid: 4955447
dtxsid: DTXSID70203122
formula: C27H36O2
inchikey: COLYSLCNGKYMCR-UHFFFAOYSA-N
norman_susdat_id: NS00033163
pubchem_cid: 6453050
smiles: CC1(C)CC(C)(C)c2c1cc(O)c(Cc1cc3c(cc1O)C(C)(C)CC3(C)C)c2
inchi:
InChI=1S/C27H36O2/c1-24(2)14-26(5,6)20-12-22(28)16(10-18(20)24)9-17-11-19-21(13-23(17)29)27(7,8)15-25(19,3)4/h10-13,28-29H,9,14-15H2,1-8H3


name: 6,6'-(2-Methylpropylidene)bis(2,3-dihydro-1,1,3,3-tetramethyl-1H-inden-5-ol)
cas: 54661-54-0
chemspiderid: 4955448
dtxsid: DTXSID30203123
formula: C30H42O2
inchikey: WMMXUIUYZSIYCT-UHFFFAOYSA-N
norman_susdat_id: NS00033164
pubchem_cid: 6453051
smiles: CC(C)C(c1cc2c(cc1O)C(C)(C)CC2(C)C)c1cc2c(cc1O)C(C)(C)CC2(C)C
inchi:
InChI=1S/C30H42O2/c1-17(2)26(18-11-20-22(13-24(18)31)29(7,8)15-27(20,3)4)19-12-21-23(14-25(19)32)30(9,10)16-28(21,5)6/h11-14,17,26,31-32H,15-16H2,1-10H3


name: Tibezonium iodide
cas: 54663-47-7
dtxsid: DTXSID60905128
formula: C28H32N3S2
inchikey: YTSPICCNZMNDQT-UHFFFAOYSA-M
norman_susdat_id: NS00060149
pubchem_cid: 6918582
smiles: [I-].N=1C=2C=CC=CC2N=C(C=3C=CC(SC=4C=CC=CC4)=CC3)CC1SCC[N+](C)(CC)CC
inchi:
InChI=1/C28H32N3S2.HI/c1-4-31(3,5-2)19-20-32-28-21-27(29-25-13-9-10-14-26(25)30-28)22-15-17-24(18-16-22)33-23-11-7-6-8-12-23;/h6-18H,4-5,19-21H2,1-3H3;1H/q+1;/p-1


name: Manganese abietate
cas: 54675-76-2
formula: C20H30O2.xMn
inchikey: DRGBBTFISSFVST-XTICBAGASA-N
norman_susdat_id: NS00089476
smiles: [Mn].OC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CC\C(=C/C3=C/C[C@@H]12)C(C)C
inchi:
InChI=1/C20H30O2.Mn/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22;/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22);/q;+2


name: Butanamide, 2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(2-methylphenyl)-3-oxo-
cas: 5468-75-7
chemspiderid: 83959
dtxsid: DTXSID9027601
formula: C34H30Cl2N6O4
inchikey: LQZFGPJGXVFSTR-UHFFFAOYSA-N
norman_susdat_id: NS00006410
pubchem_cid: 93006
smiles: CC(=O)C(N=Nc1ccc(cc1Cl)-c1ccc(N=NC(C(C)=O)C(=O)Nc2ccccc2C)c(Cl)c1)C(=O)Nc1ccccc1C
inchi:
InChI=1S/C34H30Cl2N6O4/c1-19-9-5-7-11-27(19)37-33(45)31(21(3)43)41-39-29-15-13-23(17-25(29)35)24-14-16-30(26(36)18-24)40-42-32(22(4)44)34(46)38-28-12-8-6-10-20(28)2/h5-18,31-32H,1-4H3,(H,37,45)(H,38,46)


name: Octadecanoic acid, 12-[(1-oxooctadecyl)oxy]-, octadecyl ester
cas: 54684-78-5
chemspiderid: 4955449
dtxsid: DTXSID30866439
formula: C54H106O4
inchikey: QGWQWPPETFBXNT-UHFFFAOYSA-N
norman_susdat_id: NS00014134
pubchem_cid: 6453052
smiles: CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
inchi:
InChI=1S/C54H106O4/c1-4-7-10-13-15-17-19-21-23-25-27-29-33-37-41-46-51-57-53(55)49-44-39-35-32-31-34-38-43-48-52(47-42-12-9-6-3)58-54(56)50-45-40-36-30-28-26-24-22-20-18-16-14-11-8-5-2/h52H,4-51H2,1-3H3


name: Benzenesulfonamide, 3-[(ethylphenylamino)methyl]-N,N-dimethyl-
cas: 54687-44-4
chemspiderid: 97667
dtxsid: DTXSID2068973
formula: C17H22N2O2S1
inchikey: VBSRQOCTUKZSHQ-UHFFFAOYSA-N
norman_susdat_id: NS00033171
pubchem_cid: 108621
smiles: CCN(Cc1cccc(c1)S(=O)(=O)N(C)C)c1ccccc1
inchi:
InChI=1S/C17H22N2O2S/c1-4-19(16-10-6-5-7-11-16)14-15-9-8-12-17(13-15)22(20,21)18(2)3/h5-13H,4,14H2,1-3H3


name: Sucrose pentastearate
cas: 54689-35-9
formula: C102H192O16
inchikey: IRCKPBHLOWBCDO-UEZVRMQCSA-N
norman_susdat_id: NS00060151
pubchem_cid: NA
inchi:
InChI=1/C102H192O16/c1-6-11-16-21-26-31-36-41-46-51-56-61-66-71-76-81-91(106)112-96-89(86-103)111-101(99(115-94(109)84-79-74-69-64-59-54-49-44-39-34-29-24-19-14-9-4)98(96)114-93(108)83-78-73-68-63-58-53-48-43-38-33-28-23-18-13-8-3)118-102(88-105)100(116-95(110)85-80-75-70-65-60-55-50-45-40-35-30-25-20-15-10-5)97(90(87-104)117-102)113-92(107)82-77-72-67-62-57-52-47-42-37-32-27-22-17-12-7-2/h89-90,96-101,103-105H,6-88H2,1-5H3

smiles:
O=C(OC1C(OC(CO)C(OC(=O)CCCCCCCCCCCCCCCCC)C1OC(=O)CCCCCCCCCCCCCCCCC)OC2(OC(CO)C(OC(=O)CCCCCCCCCCCCCCCCC)C2OC(=O)CCCCCCCCCCCCCCCCC)CO)CCCCCCCCCCCCCCCCC


name: N-((7-Hydroxy-4-methyl-2-oxo-2H-1-benzopyran-8-yl)methyl)sarcosine
cas: 54696-41-2
chemspiderid: 4516391
dtxsid: DTXSID30203148
formula: C14H15N1O5
inchikey: MGGUJKYUDQUTSV-UHFFFAOYSA-N
norman_susdat_id: NS00033176
pubchem_cid: NA
smiles: CN(CC(=O)O)Cc1c(O)ccc2c1oc(=O)cc2C
inchi:
InChI=1S/C14H15NO5/c1-8-5-13(19)20-14-9(8)3-4-11(16)10(14)6-15(2)7-12(17)18/h3-5,16H,6-7H2,1-2H3,(H,17,18)


name: Turanose
cas: 547-25-1
dtxsid: DTXSID90876998
formula: C12H22O11
inchikey: SEWFWJUQVJHATO-UGDNZRGBSA-N
norman_susdat_id: NS00043851
pubchem_cid: 10236867
smiles: OCC1OC(OC2C(O)C(O)COC2(O)CO)C(O)C(O)C1O
inchi:
InChI=1/C12H22O11/c13-1-5-7(17)8(18)9(19)11(22-5)23-10-6(16)4(15)2-21-12(10,20)3-14/h4-11,13-20H,1-3H2


name: Disulon
cas: 547-52-4
chemspiderid: 61646
formula: C12H13N3O4S2
inchikey: GCQZFVAHUZIDRP-UHFFFAOYSA-N
norman_susdat_id: NS00011874
pubchem_cid: 68351
smiles: c1cc(ccc1N)S(=O)(=O)Nc2ccc(cc2)S(=O)(=O)N
inchi:
InChI=1S/C12H13N3O4S2/c13-9-1-5-12(6-2-9)21(18,19)15-10-3-7-11(8-4-10)20(14,16)17/h1-8,15H,13H2,(H2,14,16,17)


name: N1-Methyl-N4-sulfanilylsulfanilamide
cas: 547-53-5
chebiid: CHEBI:135450
chemspiderid: 11208681
formula: C13H15N3O4S2
inchikey: VJUSDOIKMJHJPN-UHFFFAOYSA-N
norman_susdat_id: NS00011890
pubchem_cid: 22174198
smiles: CNS(=O)(=O)c1ccc(cc1)NS(=O)(=O)c2ccc(cc2)N
inchi:
InChI=1S/C13H15N3O4S2/c1-15-21(17,18)12-8-4-11(5-9-12)16-22(19,20)13-6-2-10(14)3-7-13/h2-9,15-16H,14H2,1H3


name: Sodium 4-(2,4-dihydroxyphenylazo)benzenesulphonate
cas: 547-57-9
dtxsid: DTXSID70873925
formula: C12H10N2O5S
inchikey: COEZWFYORILMOM-UHFFFAOYSA-M
norman_susdat_id: NS00043852
pubchem_cid: 11035
smiles: [Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(O)C=C2O)C=C1
inchi:
InChI=1/C12H10N2O5S.Na/c15-9-3-6-11(12(16)7-9)14-13-8-1-4-10(5-2-8)20(17,18)19;/h1-7,15-16H,(H,17,18,19);/q;+1/p-1


name: Sodium 4-(4-dimethylaminophenylazo)benzenesulphonate
cas: 547-58-0
formula: C14H15N3O3S.Na
inchikey: STZCRXQWRGQSJD-UHFFFAOYSA-M
norman_susdat_id: NS00080614
smiles: [Na+].CN(C)c2ccc(N=Nc1ccc(cc1)S([O-])(=O)=O)cc2
inchi:
InChI=1/C14H15N3O3S.Na/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20;/h3-10H,1-2H3,(H,18,19,20);/q;+1/p-1


name: 3a,6a,7a-trihydroxy-5ß-cholan-24-oic acid
cas: 547-75-1
chebiid: CHEBI:81244
formula: C24H40O5
inchikey: DKPMWHFRUGMUKF-KWXDGCAGSA-N
norman_susdat_id: NS00043322
pubchem_cid: 92805
smiles: O=C(O)CCC(C)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C
inchi:
InChI=1/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)


name: Allotetrahydrocortisone
cas: 547-77-3
chemspiderid: 537175
dtxsid: DTXSID30878592
formula: C21H32O5
inchikey: SYGWGHVTLUBCEM-UHFFFAOYSA-N
norman_susdat_id: NS00000028
pubchem_cid: 618110
smiles: CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C)O
inchi:
InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,18,22-23,26H,3-11H2,1-2H3


name: Epiestriol
cas: 547-81-9
chebiid: CHEBI:87620
formula: C18H24O3
inchikey: PROQIPRRNZUXQM-ZMSHIADSSA-N
norman_susdat_id: NS00080643
smiles: Oc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@H](O)[C@@H](O)C[C@@H]12)c4cc3
inchi:
InChI=1/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3


name: 1-Amino-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol
cas: 54735-87-4
dtxsid: DTXSID90896358
formula: C12H8F19NO
inchikey: HLPPIVCJSJCNKU-UHFFFAOYSA-N
norman_susdat_id: NS00112165
smiles: NCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
inchi:
InChI=1/C12H8F19NO/c13-4(14,1-3(33)2-32)6(16,17)8(20,21)10(24,25)9(22,23)7(18,19)5(15,11(26,27)28)12(29,30)31/h3,33H,1-2,32H2


name: Bis[2-[2-[(2-methyl-1-oxoallyl)oxy]ethoxy]ethyl] cyclohex-4-ene-1,2-dicarboxylate
cas: 54736-56-0
dtxsid: DTXSID40970056
formula: C24H34O10
inchikey: LVQHBPVYGHLPAK-UHFFFAOYSA-N
norman_susdat_id: NS00059250
pubchem_cid: 3016910
smiles: O=C(OCCOCCOC(=O)C1CC=CCC1C(=O)OCCOCCOC(=O)C(=C)C)C(=C)C
inchi:
InChI=1/C24H34O10/c1-17(2)21(25)31-13-9-29-11-15-33-23(27)19-7-5-6-8-20(19)24(28)34-16-12-30-10-14-32-22(26)18(3)4/h5-6,19-20H,1,3,7-16H2,2,4H3


name: Fluvoxamine
cas: 54739-18-3
chebiid: CHEBI:93274
chemspiderid: 4514696
dtxsid: DTXSID2044002
formula: C15H21F3N2O2
inchikey: CJOFXWAVKWHTFT-UHFFFAOYSA-N
norman_susdat_id: NS00001955
pubchem_cid: 3404
smiles: COCCCCC(=NOCCN)c1ccc(cc1)C(F)(F)F
inchi:
InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3


name: 4-butyl-1,2-diphenylpyrazolidine-3,5-dione, compound with 4,5-dihydrothiazol-2-amine (1:1)
cas: 54749-86-9
formula: C19H20N2O2.C3H6N2S
inchikey: IMKNHLPRDSWAHW-UHFFFAOYSA-N
norman_susdat_id: NS00089725
smiles: CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3.NC4=NCCS4
inchi:
InChI=1/C19H20N2O2.C3H6N2S/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16;4-3-5-1-2-6-3/h4-13,17H,2-3,14H2,1H3;1-2H2,(H2,4,5)


name: 2-benzoyl-1,2,3,6,7,11b-hexahydro-4H-pyrazino[2,1-a]isoquinolin-4-one
cas: 54761-87-4
chemspiderid: 2359481
formula: C19H18N2O2
inchikey: XEYCCEDRIDKXEV-UHFFFAOYSA-N
norman_susdat_id: NS00004006
pubchem_cid: 3104910
smiles: O=C(N1CC2N(CCc3ccccc23)C(=O)C1)c1ccccc1
inchi:
InChI=1S/C19H18N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h1-9,17H,10-13H2


name: 4-(6-amino-1,4-dihydro-4-oxo-1,3,5-triazin-2-yl)-4-methylmorpholinium tetrafluoroborate
cas: 54761-91-0
dtxsid: DTXSID10203227
formula: C8H14N5O2
inchikey: QLJGYHNOHMFBRK-UHFFFAOYSA-O
norman_susdat_id: NS00059251
pubchem_cid: NA
smiles: O=C1N=C(N)NC(=N1)[N+]2(C)CCOCC2.F[B-](F)(F)F
inchi:
InChI=1/C8H13N5O2.BF4/c1-13(2-4-15-5-3-13)7-10-6(9)11-8(14)12-7;2-1(3,4)5/h2-5H2,1H3,(H2-,9,10,11,12,14);/q;-1/p+1


name: (R*,S*)-4-[isopropylthio]-a-[1-(octylamino)ethyl]benzyl alcohol hydrochloride
cas: 54767-71-4
formula: C20H35NOS.ClH
inchikey: JRJJHIUHSILDOH-UHFFFAOYSA-N
norman_susdat_id: NS00089716
smiles: Cl.CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1
inchi:
InChI=1/C20H35NOS.ClH/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3;/h11-14,16-17,20-22H,5-10,15H2,1-4H3;1H


name: Suloctdil
cas: 54767-75-8
chebiid: CHEBI:91639
chemspiderid: 5161
dtxsid: DTXSID4045638
formula: C20H35N1O1S1
inchikey: BFCDFTHTSVTWOG-UHFFFAOYSA-N
norman_susdat_id: NS00003400
pubchem_cid: 5354
smiles: CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1
inchi:
InChI=1S/C20H35NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,20-22H,5-10,15H2,1-4H3


name: Bis(2-ethoxyethyl) (4-methyl-1,3-phenylene)biscarbamate
cas: 54767-76-9
chemspiderid: 292715
dtxsid: DTXSID90317593
formula: C17H26N2O6
inchikey: XCEPDLGXLQKFCO-UHFFFAOYSA-N
norman_susdat_id: NS00004447
pubchem_cid: 330433
smiles: CCOCCOC(=O)Nc1ccc(C)c(NC(=O)OCCOCC)c1
inchi:
InChI=1S/C17H26N2O6/c1-4-22-8-10-24-16(20)18-14-7-6-13(3)15(12-14)19-17(21)25-11-9-23-5-2/h6-7,12H,4-5,8-11H2,1-3H3,(H,18,20)(H,19,21)


name: Ethyl N-(1-((benzyloxy)carbonyl)-L-prolyl)-L-leucinate
cas: 54769-24-3
chemspiderid: 4955469
dtxsid: DTXSID20203233
formula: C21H30N2O5
inchikey: QYWSQHOSAZYAGT-ROUUACIJSA-N
norman_susdat_id: NS00033191
pubchem_cid: 6453075
smiles: CCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
inchi:
InChI=1S/C21H30N2O5/c1-4-27-20(25)17(13-15(2)3)22-19(24)18-11-8-12-23(18)21(26)28-14-16-9-6-5-7-10-16/h5-7,9-10,15,17-18H,4,8,11-14H2,1-3H3,(H,22,24)/t17-,18-/m0/s1


name: Dinonylphenyl bis(nonylphenyl) phosphite
cas: 54771-30-1
formula: C54H87O3P
inchikey: OZFFDSIESCRZEA-UHFFFAOYSA-N
norman_susdat_id: NS00058786
pubchem_cid: 3034833
smiles: O(C=1C=CC=CC1CCCCCCCCC)P(OC=2C=CC=CC2CCCCCCCCC)OC3=CC=CC(=C3CCCCCCCCC)CCCCCCCCC
inchi:
InChI=1/C54H87O3P/c1-5-9-13-17-21-25-29-38-48-43-37-47-54(51(48)44-32-28-24-20-16-12-8-4)57-58(55-52-45-35-33-41-49(52)39-30-26-22-18-14-10-6-2)56-53-46-36-34-42-50(53)40-31-27-23-19-15-11-7-3/h33-37,41-43,45-47H,5-32,38-40,44H2,1-4H3


name: 2,4,6-Trioctylphenol
cas: 54773-21-6
chemspiderid: 2284761
dtxsid: DTXSID60203237
formula: C30H54O1
inchikey: TXLUGDNIWJVCEX-UHFFFAOYSA-N
norman_susdat_id: NS00033192
pubchem_cid: 3016913
smiles: CCCCCCCCc1cc(CCCCCCCC)c(O)c(CCCCCCCC)c1
inchi:
InChI=1S/C30H54O/c1-4-7-10-13-16-19-22-27-25-28(23-20-17-14-11-8-5-2)30(31)29(26-27)24-21-18-15-12-9-6-3/h25-26,31H,4-24H2,1-3H3


name: 2,6-Dinonylphenol
cas: 54773-22-7
chemspiderid: 2284762
dtxsid: DTXSID20203238
formula: C24H42O1
inchikey: CVIAERHUEXHJNW-UHFFFAOYSA-N
norman_susdat_id: NS00022357
pubchem_cid: 3016914
smiles: CCCCCCCCCc1cccc(CCCCCCCCC)c1O
inchi:
InChI=1S/C24H42O/c1-3-5-7-9-11-13-15-18-22-20-17-21-23(24(22)25)19-16-14-12-10-8-6-4-2/h17,20-21,25H,3-16,18-19H2,1-2H3


cas: 54773-98-7
chemspiderid: 4955470
dtxsid: DTXSID80203239
formula: C16H18N2O5S1
inchikey: FCZNNHHXCFARDY-ZGNRHRISSA-N
norman_susdat_id: NS00033193
pubchem_cid: 6453076
smiles: CC1(C)C(N2[C@@H]([C@H](NC(=O)Cc3ccccc3)C2=O)S1=O)C(=O)O
name:
(4S-(4alpha,5beta,6alpha))-3,3-Dimethyl-7-oxo-6-(phenylacetamido)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid 4-oxide

inchi:
InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24(16)23)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-,24+/m1/s1


name: (1R)-cis-Permethrin
cas: 54774-45-7
chemspiderid: 36968
dtxsid: DTXSID5052208
formula: C21H20Cl2O3
inchikey: RLLPVAHGXHCWKJ-HKUYNNGSSA-N
norman_susdat_id: NS00073896
pubchem_cid: 40463
smiles: CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1
inchi:
InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19-/m0/s1


name: Astromicin B
cas: 54783-95-8
chebiid: CHEBI:81284
chemspiderid: 4447578
dtxsid: DTXSID7022625
formula: C15H32N4O5
inchikey: WFMQYKIRAVMXSU-LCVFDZPESA-N
norman_susdat_id: NS00011545
pubchem_cid: 5284518
smiles: C[C@@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@@H]([C@H]([C@H]2O)NC)OC)O)N)N)N
inchi:
InChI=1S/C15H32N4O5/c1-6(16)8-5-4-7(17)15(23-8)24-13-9(18)11(20)14(22-3)10(19-2)12(13)21/h6-15,19-21H,4-5,16-18H2,1-3H3/t6-,7+,8-,9-,10-,11-,12+,13+,14+,15+/m0/s1


name: 4-hexyloxynaphthalene-1-carbaldehyde
cas: 54784-12-2
dtxsid: DTXSID20970110
formula: C17H20O2
inchikey: SSKUHEBJZPVKCK-UHFFFAOYSA-N
norman_susdat_id: NS00058837
pubchem_cid: 3016915
smiles: O=CC1=CC=C(OCCCCCC)C=2C=CC=CC12
inchi:
InChI=1/C17H20O2/c1-2-3-4-7-12-19-17-11-10-14(13-18)15-8-5-6-9-16(15)17/h5-6,8-11,13H,2-4,7,12H2,1H3


name: Adamexine
cas: 54785-02-3
chebiid: CHEBI:135761
chemspiderid: 57957
dtxsid: DTXSID00203256
formula: C20H26Br2N2O1
inchikey: HJJAXSOTUNRQSF-UHFFFAOYSA-N
norman_susdat_id: NS00033198
pubchem_cid: 64387
smiles: CN(Cc1c(NC(=O)C)c(Br)cc(Br)c1)C12CC3CC(CC(C3)C1)C2
inchi:
InChI=1S/C20H26Br2N2O/c1-12(25)23-19-16(6-17(21)7-18(19)22)11-24(2)20-8-13-3-14(9-20)5-15(4-13)10-20/h6-7,13-15H,3-5,8-11H2,1-2H3,(H,23,25)/t13-,14+,15-,20-


cas: 54792-07-3
formula: C10H12N2O3S.C4H11NO2
inchikey: SGWVSNSDWZUWNB-UHFFFAOYSA-N
norman_susdat_id: NS00089731
smiles: CC(C)N1C(=O)c2ccccc2NS1(=O)=O.OCCNCCO
name:
3-isopropyl-1H-2,1,3-benzothiadiazin-4(3H)-one 2,2-dioxide, compound with 2,2'-iminobis[ethanol] (1:1)

inchi:
InChI=1/C10H12N2O3S.C4H11NO2/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15;6-3-1-5-2-4-7/h3-7,11H,1-2H3;5-7H,1-4H2


name: Ethyl biscoumacetate
cas: 548-00-5
chebiid: CHEBI:135659
dtxsid: DTXSID3057771
formula: C22H16O8
inchikey: JCLHQFUTFHUXNN-UHFFFAOYSA-N
norman_susdat_id: NS00043438
pubchem_cid: 54685524
smiles: O=C1OC=2C=CC=CC2C(O)=C1C(C(=O)OCC)C=3C(=O)OC=4C=CC=CC4C3O
inchi:
InChI=1/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,23-24H,2H2,1H3


name: Protohypericin
cas: 548-03-8
chemspiderid: 4590166
dtxsid: DTXSID30203269
formula: C30H18O8
inchikey: YLILOANQCQKPOD-UHFFFAOYSA-N
norman_susdat_id: NS00094673
pubchem_cid: 5489488
smiles: CC1=CC2=C(C(O)=C1)C(=O)C1=C(O)C=C(O)C3=C1C2=C1C2=C(C(O)=CC(C)=C2)C(=O)C2=C(O)C=C(O)C3=C12
inchi:
InChI=1S/C30H18O8/c1-9-3-11-19(13(31)5-9)29(37)25-17(35)7-15(33)23-24-16(34)8-18(36)26-28(24)22(21(11)27(23)25)12-4-10(2)6-14(32)20(12)30(26)38/h3-8,31-36H,1-2H3


name: Hypericin
cas: 548-04-9
chebiid: CHEBI:5835
chemspiderid: 4444511
dtxsid: DTXSID40203270
formula: C30H16O8
inchikey: BTXNYTINYBABQR-UHFFFAOYSA-N
norman_susdat_id: NS00001496
pubchem_cid: 5281051
smiles: Cc1cc(O)c2c3c1c1c(C)cc(O)c4c1c1c3c3c(c(O)cc(O)c3c2=O)c2c(O)cc(O)c(c12)c4=O
inchi:
InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3


name: 6-oxochelidonine
cas: 548-10-7
dtxsid: DTXSID90970142
formula: C20H17NO6
inchikey: UPVAYLMWVRMHNE-ULFGMLNVSA-N
norman_susdat_id: NS00042894
pubchem_cid: 21140027
smiles: O=C1C2=C3OCOC3=CC=C2C4C(O)CC5=CC=6OCOC6C=C5C4N1C
inchi:
InChI=1/C20H17NO6/c1-21-18-11-6-15-14(25-7-26-15)5-9(11)4-12(22)16(18)10-2-3-13-19(27-8-24-13)17(10)20(21)23/h2-3,5-6,12,16,18,22H,4,7-8H2,1H3


name: 2-(4,5-dibromo-3,6-dihydroxy-2,7-dinitroxanthen-9-yl)-benzoic acid, disodium salt
cas: 548-24-3
formula: C20H8Br2N2O9.2Na
inchikey: GYYTYUGGVBYJHE-UHFFFAOYSA-L
norman_susdat_id: NS00080073
smiles: [Na]OC(=O)c1ccccc1C2=C3C=C(C(=O)C(=C3Oc4c(Br)c(O[Na])c(cc24)N(=O)=O)Br)N(=O)=O
inchi:
InChI=1/C20H8Br2N2O9.2Na/c21-14-16(25)11(23(29)30)5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(24(31)32)17(26)15(22)19(10)33-18(9)14;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2


name: 10,15-Dihydro-5H-tribenzo(a,f,k)triindene
cas: 548-35-6
chemspiderid: 61650
dtxsid: DTXSID60203277
formula: C27H18
inchikey: YGPLLMPPZRUGTJ-UHFFFAOYSA-N
norman_susdat_id: NS00033201
pubchem_cid: 68355
smiles: C1c2c(cccc2)c2c1c1c(Cc3c1cccc3)c1c2Cc2c1cccc2
inchi:
InChI=1S/C27H18/c1-4-10-19-16(7-1)13-22-25(19)23-14-17-8-3-6-12-21(17)27(23)24-15-18-9-2-5-11-20(18)26(22)24/h1-12H,13-15H2


name: Oxyacanthine
cas: 548-40-3
chebiid: CHEBI:7853
dtxsid: DTXSID40893514
formula: C37H40N2O6
inchikey: HGNHIFJNOKGSKI-WDYNHAJCSA-N
norman_susdat_id: NS00043913
pubchem_cid: 442333
smiles: OC1=CC=C2C=C1OC3=CC=C(C=C3)CC4C5=C(OC=6C=C7C(=CC6OC)CCN(C)C7C2)C(OC)=C(OC)C=C5CCN4C
inchi:
InChI=1/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)17-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3


name: Agroclavine
cas: 548-42-5
chebiid: CHEBI:2519
chemspiderid: 66176
formula: C16H18N2
inchikey: XJOOMMHNYOJWCZ-UKRRQHHQSA-N
norman_susdat_id: NS00010530
pubchem_cid: 73484
smiles: CC1=C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C
inchi:
InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/t13-,15-/m1/s1


name: Elymoclavine
cas: 548-43-6
chebiid: CHEBI:4777
dtxsid: DTXSID70970145
formula: C16H18N2O
inchikey: DAVNRFCJMIONPO-UKRRQHHQSA-N
norman_susdat_id: NS00043392
pubchem_cid: 440904
smiles: OCC=3CN(C)[C@@H]4Cc1cnc2cccc(c12)[C@H]4C=3
inchi:
InChI=1/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,13,15,17,19H,6,8-9H2,1H3


name: Lucanthone hydrochloride
cas: 548-57-2
formula: C20H24N2OS.ClH
inchikey: LAOOXBLMIJHMFO-UHFFFAOYSA-N
norman_susdat_id: NS00080370
smiles: Cl.CCN(CC)CCNc1ccc(C)c2Sc3ccccc3C(=O)c12
inchi:
InChI=1/C20H24N2OS.ClH/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20;/h6-11,21H,4-5,12-13H2,1-3H3;1H


name: Benzeneamine, 4,4',4''-methylidynetris- (9CI)
cas: 548-61-8
chemspiderid: 61651
dtxsid: DTXSID10203282
formula: C19H19N3
inchikey: ADUMIBSPEHFSLA-UHFFFAOYSA-N
norman_susdat_id: NS00006401
pubchem_cid: 68356
smiles: Nc1ccc(cc1)C(c1ccc(N)cc1)c1ccc(N)cc1
inchi:
InChI=1S/C19H19N3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,19H,20-22H2


name: Gentian violet
cas: 548-62-9
chebiid: CHEBI:77181
chemspiderid: 10588
formula: C25H30N3
inchikey: LGLFFNDHMLKUMI-UHFFFAOYSA-N
norman_susdat_id: NS00015624
pubchem_cid: 3468
smiles: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C
inchi:
InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1


name: Drofenine hydrochloride
cas: 548-66-3
formula: C20H31NO2.ClH
inchikey: WIELVDXKOYPANK-UHFFFAOYSA-N
norman_susdat_id: NS00080383
smiles: Cl.CCN(CC)CCOC(=O)C(C1CCCCC1)c2ccccc2
inchi:
InChI=1/C20H31NO2.ClH/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;1H


name: S-[2-(diethylamino)ethyl] a-phenylbenzeneethanethioate hydrochloride
cas: 548-68-5
dtxsid: DTXSID30203284
formula: C20H25NOS
inchikey: MZWKCFGWAWRHDY-UHFFFAOYSA-N
norman_susdat_id: NS00043452
pubchem_cid: 11061
smiles: Cl.O=C(SCCN(CC)CC)C(C=1C=CC=CC1)C=2C=CC=CC2
inchi:
InChI=1/C20H25NOS.ClH/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;/h5-14,19H,3-4,15-16H2,1-2H3;1H


cas: 548-71-0
formula: C22H24N2O5
inchikey: UGUBGMSQMCPJQE-UHFFFAOYSA-N
norman_susdat_id: NS00042895
pubchem_cid: 68358
smiles: Cl.O=C1NC(=CC2=CC=3OCOC3C=C2CCN(C)C)C4=CC=C(OC)C(OC)=C14
name:
3-(6-(2-dimethylaminoethyl)-1,3-benzodioxol-5-ylmethylene)-6,7-dimethoxyisoindolin-1-one hydrochloride

inchi:
InChI=1/C22H24N2O5.ClH/c1-24(2)8-7-13-10-18-19(29-12-28-18)11-14(13)9-16-15-5-6-17(26-3)21(27-4)20(15)22(25)23-16;/h5-6,9-11H,7-8,12H2,1-4H3,(H,23,25);1H


name: Droperidol
cas: 548-73-2
chebiid: CHEBI:4717
chemspiderid: 3056
dtxsid: DTXSID6022973
formula: C22H22F1N3O2
inchikey: RMEDXOLNCUSCGS-UHFFFAOYSA-N
norman_susdat_id: NS00000026
pubchem_cid: 3168
smiles: c1ccc2c(c1)nc(n2C3=CCN(CC3)CCCC(=O)c4ccc(cc4)F)O
inchi:
InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)


name: Irigenin
cas: 548-76-5
chebiid: CHEBI:81409
chemspiderid: 4576563
dtxsid: DTXSID90203285
formula: C18H16O8
inchikey: TUGWPJJTQNLKCL-UHFFFAOYSA-N
norman_susdat_id: NS00033204
pubchem_cid: 5464170
smiles: COc1cc(cc(O)c1OC)c1coc2cc(O)c(OC)c(O)c2c1=O
inchi:
InChI=1S/C18H16O8/c1-23-13-5-8(4-10(19)17(13)24-2)9-7-26-12-6-11(20)18(25-3)16(22)14(12)15(9)21/h4-7,19-20,22H,1-3H3


name: Disodium 4,5-dihydroxy-3-(p-nitrophenylazo)naphthalene-2,7-disulphonate
cas: 548-80-1
dtxsid: DTXSID0060278
formula: C16H12N3O10S2
inchikey: AXUUHWJXDWBCSG-UHFFFAOYSA-L
norman_susdat_id: NS00043453
pubchem_cid: NA
smiles: [Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C(O)=C3C(O)=CC(=CC3=CC2S(=O)(=O)[O-])S(=O)(=O)[O-])C=C1
inchi:
InChI=1/C16H11N3O10S2.2Na/c20-12-7-11(30(24,25)26)5-8-6-13(31(27,28)29)15(16(21)14(8)12)18-17-9-1-3-10(4-2-9)19(22)23;;/h1-7,20-21H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2


cas: 54804-85-2
dtxsid: DTXSID10889767
formula: C36H31N9O7S2
inchikey: DHQJMKJYFOHOSY-UHFFFAOYSA-L
norman_susdat_id: NS00059324
pubchem_cid: 135853617
name:
Disodium 4-amino-3-[[4'-[(2,4-diaminophenyl)azo]-3,3'-dimethyl[1,1'-biphenyl]-4-yl]azo]-5-hydroxy-6-(phenylazo)naphthalene-2,7-disulphonate

inchi:
InChI=1/C36H31N9O7S2.2Na/c1-19-14-21(8-11-27(19)41-43-29-13-10-24(37)18-26(29)38)22-9-12-28(20(2)15-22)42-44-34-30(53(47,48)49)16-23-17-31(54(50,51)52)35(36(46)32(23)33(34)39)45-40-25-6-4-3-5-7-25;;/h3-18,46H,37-39H2,1-2H3,(H,47,48,49)(H,50,51,52);;/q;2*+1/p-2

smiles:
[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC=C(C=C3C)C=4C=CC(N=NC5=CC=C(N)C=C5N)=C(C4)C)C(N)=C2C(O)=C1N=NC=6C=CC=CC6)S(=O)(=O)[O-]


cas: 54805-02-6
formula: C25H35N5O4S
inchikey: ZGWIHQVDQSMSDT-UHFFFAOYSA-N
norman_susdat_id: NS00060273
pubchem_cid: 108330
smiles: N#CC1=C(O)N(C(=O)C(N=NC2=CC=C(C=C2)S(=O)(=O)NCC(CC)CCCC)=C1C)CCCC
name:
4-[(1-butyl-5-cyano-1,2-dihydro-6-hydroxy-4-methyl-2-oxo-3-pyridyl)azo]-N-(2-ethylhexyl)benzenesulphonamide

inchi:
InChI=1/C25H35N5O4S/c1-5-8-10-19(7-3)17-27-35(33,34)21-13-11-20(12-14-21)28-29-23-18(4)22(16-26)24(31)30(25(23)32)15-9-6-2/h11-14,19,27,31H,5-10,15,17H2,1-4H3


name: Loxapine hydrochloride
cas: 54810-23-0
dtxsid: DTXSID70203304
formula: C18H19Cl2N3O
inchikey: JSXBVMKACNEMKY-UHFFFAOYSA-N
norman_susdat_id: NS00076375
smiles: Cl.CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2
inchi:
InChI=1S/C18H18ClN3O.ClH/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18;/h2-7,12H,8-11H2,1H3;1H


name: p-[[2-(diethylammonio)ethoxy]carbonyl]anilinium hydrogen phosphate
cas: 54812-66-7
formula: C13H20N2O2.H3O4P
inchikey: NPBISBZNYVWJOL-UHFFFAOYSA-M
norman_susdat_id: NS00089739
smiles: CC[NH+](CC)CCOC(=O)c1ccc([NH3+])cc1.[O-]P(=O)([O-])[O-]
inchi:
InChI=1/C13H20N2O2.H3O4P/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;1-5(2,3)4/h5-8H,3-4,9-10,14H2,1-2H3;(H3,1,2,3,4)/p-1


name: 2-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzene-1,4-disulphonic acid
cas: 54817-63-9
chemspiderid: 97672
dtxsid: DTXSID20203314
formula: C10H10N2O7S2
inchikey: ZGXJVLAIEZQGHY-UHFFFAOYSA-N
norman_susdat_id: NS00033199
pubchem_cid: 108626
smiles: CC1=NN(C(=O)C1)c1c(ccc(c1)S(=O)(=O)O)S(=O)(=O)O
inchi:
InChI=1S/C10H10N2O7S2/c1-6-4-10(13)12(11-6)8-5-7(20(14,15)16)2-3-9(8)21(17,18)19/h2-3,5H,4H2,1H3,(H,14,15,16)(H,17,18,19)


name: 13,14-dihydrobisbenzothiazolo[3,2-d:2',3'-g][1,4]diazepin-12-ium bromide
cas: 54830-47-6
dtxsid: DTXSID50886114
formula: C17H13N2S2
inchikey: GOALYCOKLUSVFO-UHFFFAOYSA-M
norman_susdat_id: NS00060275
pubchem_cid: 108628
smiles: [Br-].S1C=2C=CC=CC2N3C1=CC=4SC=5C=CC=CC5[N+]4CC3
inchi:
InChI=1/C17H13N2S2.BrH/c1-3-7-14-12(5-1)18-9-10-19-13-6-2-4-8-15(13)21-17(19)11-16(18)20-14;/h1-8,11H,9-10H2;1H/q+1;/p-1


name: Tricyclodecenyl acetate
cas: 54830-99-8
chemspiderid: 97676
dtxsid: DTXSID9052210
formula: C12H16O2
inchikey: KARQHHMQOVRDNL-UHFFFAOYSA-N
norman_susdat_id: NS00019468
pubchem_cid: 108630
smiles: CC(=O)OC1=CCC2C3CCC(C3)C12
inchi:
InChI=1S/C12H16O2/c1-7(13)14-11-5-4-10-8-2-3-9(6-8)12(10)11/h5,8-10,12H,2-4,6H2,1H3/t8-,9+,10+,12+/m1/s1


name: JWH-149
cas: 548461-82-1
chemspiderid: 24627235
dtxsid: DTXSID40203331
formula: C26H27N1O1
inchikey: JTJAMXUOXJGSCW-UHFFFAOYSA-N
norman_susdat_id: NS00017627
pubchem_cid: 45267820
smiles: CCCCCN1C(=C(C2=CC=CC=C21)C(=O)C3=CC=C(C4=CC=CC=C43)C)C
inchi:
InChI=1S/C26H27NO/c1-4-5-10-17-27-19(3)25(23-13-8-9-14-24(23)27)26(28)22-16-15-18(2)20-11-6-7-12-21(20)22/h6-9,11-16H,4-5,10,17H2,1-3H3


name: Ulodesine
cas: 548486-59-5
dtxsid: DTXSID00203332
formula: C12H16N4O3
inchikey: AFNHHLILYQEHKK-BDAKNGLRSA-N
norman_susdat_id: NS00070138
smiles: O=c1nc[nH]c2c(CN3C[C@H](O)[C@@H](CO)C3)c[nH]c12
inchi:
InChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+/m1/s1


name: Triisooctyl 2,2',2''-[(methylstannylidyne)tris(thio)]triacetate
cas: 54849-38-6
dtxsid: DTXSID9025667
formula: C31H60O6S3Sn
inchikey: NIXLJQORAUOBAU-UHFFFAOYSA-K
norman_susdat_id: NS00059345
pubchem_cid: 22833337
smiles: O=C(OCCCCCC(C)C)CS[Sn](SCC(=O)OCCCCCC(C)C)(SCC(=O)OCCCCCC(C)C)C
inchi:
InChI=1/3C10H20O2S.CH3.Sn/c3*1-9(2)6-4-3-5-7-12-10(11)8-13;;/h3*9,13H,3-8H2,1-2H3;1H3;/q;;;;+3/p-3/rC31H60O6S3Sn/c1-26(2)17-11-8-14-20-35-29(32)23-38-41(7,39-24-30(33)36-21-15-9-12-18-27(3)4)40-25-31(34)37-22-16-10-13-19-28(5)6/h26-28H,8-25H2,1-7H3


name: 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethylxanthylium tetrafluoroborate
cas: 54854-14-7
formula: C28H31N2O3.BF4
inchikey: UMSPOHHCMOJELW-UHFFFAOYSA-N
norman_susdat_id: NS00089518
smiles: CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(c4ccccc4C(=O)OCC)c2cc1C.F[B-](F)(F)F
inchi:
InChI=1/C28H31N2O3.BF4/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;2-1(3,4)5/h9-16,29-30H,6-8H2,1-5H3;/q+1;-1


name: 5-(Tetradecyloxy)-2-furancarboxylic acid
cas: 54857-86-2
chebiid: CHEBI:77936
chemspiderid: 103055
dtxsid: DTXSID60203338
formula: C19H32O4
inchikey: CZRCFAOMWRAFIC-UHFFFAOYSA-N
norman_susdat_id: NS00018682
pubchem_cid: 115175
smiles: CCCCCCCCCCCCCCOC1=CC=C(O1)C(=O)O
inchi:
InChI=1S/C19H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-18-15-14-17(23-18)19(20)21/h14-15H,2-13,16H2,1H3,(H,20,21)


name: Buquinolate
cas: 5486-03-3
dtxsid: DTXSID1041689
formula: C20H27NO5
inchikey: LVVXOXRUTDAKFE-UHFFFAOYSA-N
norman_susdat_id: NS00044584
pubchem_cid: 21651
smiles: O=C(OCC)C1=CN=C2C=C(OCC(C)C)C(OCC(C)C)=CC2=C1O
inchi:
InChI=1/C20H27NO5/c1-6-24-20(23)15-9-21-16-8-18(26-11-13(4)5)17(25-10-12(2)3)7-14(16)19(15)22/h7-9,12-13H,6,10-11H2,1-5H3,(H,21,22)


name: 4-(benzoylamino)-2,5-diethoxybenzenediazonium tetrachlorozincate (2:1)
cas: 5486-84-0
formula: C17H18N3O3.1/2Cl4Zn
inchikey: CMFRFQODFZBKTI-UHFFFAOYSA-L
norman_susdat_id: NS00080666
smiles: CCOc1cc([N+]#N)c(OCC)cc1NC(=O)c2ccccc2.CCOc3cc([N+]#N)c(OCC)cc3NC(=O)c4ccccc4.Cl[Zn-2](Cl)(Cl)Cl
inchi:
InChI=1/2C17H17N3O3.4ClH.Zn/c2*1-3-22-15-11-14(20-18)16(23-4-2)10-13(15)19-17(21)12-8-6-5-7-9-12;;;;;/h2*5-11H,3-4H2,1-2H3;4*1H;/q;;;;;;+2/p-2/r2C17H17N3O3.Cl4Zn/c2*1-3-22-15-11-14(20-18)16(23-4-2)10-13(15)19-17(21)12-8-6-5-7-9-12;1-5(2,3)4/h2*5-11H,3-4H2,1-2H3;/q;;-2/p+2


name: (Z)-nonacos-14-ene
cas: 54863-80-8
dtxsid: DTXSID60886120
formula: C29H58
inchikey: WPSGBOIGKHHPCJ-OHYPFYFLSA-N
norman_susdat_id: NS00060276
pubchem_cid: 5363629
smiles: C(=CCCCCCCCCCCCCCC)CCCCCCCCCCCCC
inchi:
InChI=1/C29H58/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/h27,29H,3-26,28H2,1-2H3


name: 8-[(tributylstannyl)oxy]quinoline
cas: 5488-45-9
dtxsid: DTXSID80203370
formula: C21H33NOSn
inchikey: DJKDNXSBSRRGIU-UHFFFAOYSA-M
norman_susdat_id: NS00044586
pubchem_cid: 16683764
smiles: N1=CC=CC2=CC=CC(O[Sn](CCCC)(CCCC)CCCC)=C12
inchi:
InChI=1/C9H7NO.3C4H9.Sn/c11-8-5-1-3-7-4-2-6-10-9(7)8;3*1-3-4-2;/h1-6,11H;3*1,3-4H2,2H3;/q;;;;+1/p-1/rC21H33NOSn/c1-4-7-16-24(17-8-5-2,18-9-6-3)23-20-14-10-12-19-13-11-15-22-21(19)20/h10-15H,4-9,16-18H2,1-3H3


name: C.I. Direct Violet 51 disodium salt
cas: 5489-77-0
dtxsid: DTXSID6063935
formula: C32H29N5O8S2
inchikey: LARMRMCFZNGNNX-UHFFFAOYSA-L
norman_susdat_id: NS00043960
pubchem_cid: 79632
inchi:
InChI=1/C32H29N5O8S2.2Na/c1-18-12-20(3)30(28(13-18)46(39,40)41)36-34-25-17-27(45-4)26(14-19(25)2)35-37-31-29(47(42,43)44)16-21-15-23(10-11-24(21)32(31)38)33-22-8-6-5-7-9-22;;/h5-17,33,38H,1-4H3,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2

smiles:
[Na+].[Na+].O=S(=O)([O-])C=1C=C2C=C(C=CC2=C(O)C1N=NC3=CC(=C(N=NC=4C(=CC(=CC4S(=O)(=O)[O-])C)C)C=C3OC)C)NC=5C=CC=CC5


name: Amitriptyline hydrochloride
cas: 549-18-8
chebiid: CHEBI:2667
formula: C20H23N.ClH
inchikey: KFYRPLNVJVHZGT-UHFFFAOYSA-N
norman_susdat_id: NS00080341
smiles: Cl.CN(C)CCC=C1c2ccccc2CCc3ccccc13
inchi:
InChI=1/C20H23N.ClH/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;/h3-6,8-12H,7,13-15H2,1-2H3;1H


name: Oxyberberine
cas: 549-21-3
chemspiderid: 10595
dtxsid: DTXSID70203389
formula: C20H17NO5
inchikey: ZHYQCBCBTQWPLC-UHFFFAOYSA-N
norman_susdat_id: NS00094778
pubchem_cid: 11066
smiles: COC1=C(OC)C2=C(C=C1)C=C1N(CCC3=CC4=C(OCO4)C=C13)C2=O
inchi:
InChI=1S/C20H17NO5/c1-23-15-4-3-12-7-14-13-9-17-16(25-10-26-17)8-11(13)5-6-21(14)20(22)18(12)19(15)24-2/h3-4,7-9H,5-6,10H2,1-2H3


name: Sclerotiorin
cas: 549-23-5
chemspiderid: 4940697
formula: C21H23Cl1O5
inchikey: SWJLTKXURNHVHE-UPWXJBBJSA-N
norman_susdat_id: NS00018351
pubchem_cid: 6436015
smiles: CCC(C)C=C(C)C=CC1=CC2=C(C(=O)C(C(=O)C2=CO1)(C)OC(=O)C)Cl
inchi:
InChI=1S/C21H23ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)19(24)21(5,27-14(4)23)20(25)18(16)22/h7-12H,6H2,1-5H3/b8-7+,13-9+/t12-,21+/m0/s1


name: Reynoutrin
cas: 549-32-6
chemspiderid: 4478822
dtxsid: DTXSID10415782
formula: C20H18O11
inchikey: PZZRDJXEMZMZFD-DUYPVGENSA-N
norman_susdat_id: NS00015850
pubchem_cid: 5320863
smiles: C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
inchi:
InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15+,17-,20?/m1/s1


name: Furostilbestrol
cas: 549-40-6
formula: C28H24O6
inchikey: VUDMUAVGKIZQRY-UHFFFAOYSA-N
norman_susdat_id: NS00043914
pubchem_cid: 68362
smiles: O=C(OC1=CC=C(C=C1)C(=C(C2=CC=C(OC(=O)C=3OC=CC3)C=C2)CC)CC)C=4OC=CC4
inchi:
InChI=1/C28H24O6/c1-3-23(19-9-13-21(14-10-19)33-27(29)25-7-5-17-31-25)24(4-2)20-11-15-22(16-12-20)34-28(30)26-8-6-18-32-26/h5-18H,3-4H2,1-2H3


name: Quinine dihydrobromide
cas: 549-47-3
formula: C20H24N2O2.2BrH
inchikey: GKRXTXTYZVRRAI-HZQSTTLBSA-N
norman_susdat_id: NS00080342
smiles: Br.Br.COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1
inchi:
InChI=1/C20H24N2O2.2BrH/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;2*1H


name: Quinine hydrobromide
cas: 549-49-5
formula: C20H24N2O2.BrH
inchikey: HDZGBIRSORQVNB-DSXUQNDKSA-N
norman_susdat_id: NS00080343
smiles: Br.COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1
inchi:
InChI=1/C20H24N2O2.BrH/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: (8a,9R)-6'-methoxycinchonan-9-ol monohydroiodide
cas: 549-50-8
formula: C20H24N2O2.HI
inchikey: OFBSOLQELKDLEH-DSXUQNDKSA-N
norman_susdat_id: NS00080384
smiles: I.COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1
inchi:
InChI=1/C20H24N2O2.HI/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: Tris[(8a,9R)-6'-methoxycinchonan-9-ol] bis(arsenate)
cas: 549-59-7
formula: C20H24N2O2.2/3AsH3O4
inchikey: CDTYBBCOIQJQRO-INGJVHGESA-N
norman_susdat_id: NS00080354
inchi:
InChI=1/3C20H24N2O2.2AsH3O4/c3*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;2*2-1(3,4)5/h3*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;2*(H3,2,3,4,5)

smiles:
COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1.COc5ccc6nccc([C@@H](O)[C@@H]7C[C@@H]8CCN7C[C@@H]8C=C)c6c5.COc9ccc%10nccc([C@@H](O)[C@@H]%11C[C@@H]%12CCN%11C[C@@H]%12C=C)c%10c9.O[As](=O)(O)O.O[As](=O)(O)O


name: (8a,9R)-9-hydroxy-6'-methoxycinchonanium cinnamate
cas: 549-64-4
formula: C20H24N2O2.C9H8O2
inchikey: YMRKKGLHSINGMI-FFXBBCMNSA-N
norman_susdat_id: NS00080686
smiles: COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[N@H+]3C[C@@H]4C=C)c2c1.[O-]C(=O)\C=C\c5ccccc5
inchi:
InChI=1/C20H24N2O2.C9H8O2/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;10-9(11)7-6-8-4-2-1-3-5-8/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1-7H,(H,10,11)


name: Quinine valerate
cas: 549-66-6
formula: C20H24N2O2.C5H10O2
inchikey: YSJITFFVRIOVOZ-DSXUQNDKSA-N
norman_susdat_id: NS00080092
smiles: CCCCC(=O)O.COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1
inchi:
InChI=1/C20H24N2O2.C5H10O2/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;1-2-3-4-5(6)7/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;2-4H2,1H3,(H,6,7)


name: Octaverine
cas: 549-68-8
chemspiderid: 61653
dtxsid: DTXSID1046213
formula: C23H27N1O5
inchikey: NGIFHAUKQGDVSR-UHFFFAOYSA-N
norman_susdat_id: NS00033214
pubchem_cid: 68363
smiles: CCOc1cc(cc(OCC)c1OCC)c1c2cc(OC)c(OC)cc2ccn1
inchi:
InChI=1S/C23H27NO5/c1-6-27-20-12-16(13-21(28-7-2)23(20)29-8-3)22-17-14-19(26-5)18(25-4)11-15(17)9-10-24-22/h9-14H,6-8H2,1-5H3


name: Dihydrostreptomycin sulfate
cas: 5490-27-7
dtxsid: DTXSID6045824
formula: C42H88N14O36S3
inchikey: CZWJCQXZZJHHRH-YCRXJPFRSA-N
norman_susdat_id: NS00076365
inchi:
InChI=1S/2C21H41N7O12.3H2O4S/c2*1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35;3*1-5(2,3)4/h2*5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28);3*(H2,1,2,3,4)/t2*5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+;;;/m00.../s1

smiles:
OS(O)(=O)=O.OS(O)(=O)=O.OS(O)(=O)=O.CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)CO.CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)CO


name: Spiro-(1,3-dioxane-2,3'-indolin)-2'-one
cas: 54906-22-8
chemspiderid: 336611
formula: C19H20N2O2
inchikey: NMFAHOKVZJFMHP-UHFFFAOYSA-N
norman_susdat_id: NS00018210
pubchem_cid: 379871
smiles: C1CN(CCC12NC(=O)C3=CC=CC=C3O2)CC4=CC=CC=C4
inchi:
InChI=1S/C19H20N2O2/c22-18-16-8-4-5-9-17(16)23-19(20-18)10-12-21(13-11-19)14-15-6-2-1-3-7-15/h1-9H,10-14H2,(H,20,22)


name: Fluoxetine
cas: 54910-89-3
chebiid: CHEBI:86990
chemspiderid: 3269
dtxsid: DTXSID7023067
formula: C17H18F3N1O1
inchikey: RTHCYVBBDHJXIQ-UHFFFAOYSA-N
norman_susdat_id: NS00000284
pubchem_cid: 3386
smiles: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F
eea_notation: CAS_54910-89-3
inchi:
InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3


name: Cyclohexanemethanamine, 1,3,3-trimethyl-N-(2-methylpropylidene)-5-[(2-methylpropylidene)amino]-
cas: 54914-37-3
chemspiderid: 97330
dtxsid: DTXSID50866451
formula: C18H34N2
inchikey: JAQIHZHFSKQFEI-UHFFFAOYSA-N
norman_susdat_id: NS00005129
pubchem_cid: 108265
smiles: CC(C)C=NCC1(C)CC(CC(C)(C)C1)N=CC(C)C
inchi:
InChI=1S/C18H34N2/c1-14(2)10-19-13-18(7)9-16(20-11-15(3)4)8-17(5,6)12-18/h10-11,14-16H,8-9,12-13H2,1-7H3


name: N,N-bis(2-hydroxypropyl)dodecanamide
cas: 54914-38-4
dtxsid: DTXSID20886121
formula: C18H37NO3
inchikey: ITQLLPIWYFCLTO-UHFFFAOYSA-N
norman_susdat_id: NS00060341
pubchem_cid: 108266
smiles: O=C(N(CC(O)C)CC(O)C)CCCCCCCCCCC
inchi:
InChI=1/C18H37NO3/c1-4-5-6-7-8-9-10-11-12-13-18(22)19(14-16(2)20)15-17(3)21/h16-17,20-21H,4-15H2,1-3H3


name: Trisodium 7-aminonaphthalene-1,3,6-trisulphonate
cas: 54914-98-6
formula: C10H9NO9S3.3Na
inchikey: JNVDPZMCBPFWKR-UHFFFAOYSA-K
norman_susdat_id: NS00089763
smiles: [Na+].[Na+].[Na+].Nc1cc2c(cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
inchi:
InChI=1/C10H9NO9S3.3Na/c11-8-4-7-5(2-10(8)23(18,19)20)1-6(21(12,13)14)3-9(7)22(15,16)17;;;/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20);;;/q;3*+1/p-3


name: Phytolaccagenic acid
cas: 54928-05-1
chemspiderid: 13878342
formula: C31H48O6
inchikey: YAGYBNOEVSEGSL-HGDAMUQJSA-N
norman_susdat_id: NS00093735
pubchem_cid: 10217452
smiles:
C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC


name: 1,2-Cyclohexanedicarboxylic acid, bis(oxiranylmethyl) ester
cas: 5493-45-8
chemspiderid: 20356
dtxsid: DTXSID7024875
formula: C14H20O6
inchikey: XFUOBHWPTSIEOV-UHFFFAOYNA-N
norman_susdat_id: NS00020838
pubchem_cid: NA
smiles: O=C(OCC1CO1)C1CCCCC1C(=O)OCC1CO1
inchi:
InChI=1S/C14H20O6/c15-13(19-7-9-5-17-9)11-3-1-2-4-12(11)14(16)20-8-10-6-18-10/h9-12H,1-8H2/t9-,10+,11-,12+


name: 1H-Isoindole-1,3(2H)-dione, 2-[2-(ethylphenylamino)ethyl]-
cas: 54939-53-6
chemspiderid: 97687
dtxsid: DTXSID6068983
formula: C18H18N2O2
inchikey: JXOIGNIYEXYEGW-UHFFFAOYSA-N
norman_susdat_id: NS00033209
pubchem_cid: 108642
smiles: CCN(CCN1C(=O)c2c(cccc2)C1=O)c1ccccc1
inchi:
InChI=1S/C18H18N2O2/c1-2-19(14-8-4-3-5-9-14)12-13-20-17(21)15-10-6-7-11-16(15)18(20)22/h3-11H,2,12-13H2,1H3


cas: 54942-74-4
chemspiderid: 57522402
dtxsid: DTXSID40722219
formula: C37H52Cl1N3O7
inchikey: QDJRRTQXKBQXKQ-UHFFFAOYSA-N
norman_susdat_id: NS00008247
pubchem_cid: 57350869
smiles: CCC(Oc1ccc(cc1C(C)(C)CC)C(C)(C)CC)C(=O)Nc1ccc(NC(=O)C(OC(C)(C)C)N2C(=O)OC(C)(C)C2=O)c(Cl)c1
name:
2-[2,4-Bis(2-methylbutan-2-yl)phenoxy]-N-{4-[2-tert-butoxy(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetamido]-3-chlorophenyl}butanamide

inchi:
InChI=1S/C37H52ClN3O7/c1-13-27(46-28-19-16-22(35(7,8)14-2)20-24(28)36(9,10)15-3)29(42)39-23-17-18-26(25(38)21-23)40-30(43)31(47-34(4,5)6)41-32(44)37(11,12)48-33(41)45/h16-21,27,31H,13-15H2,1-12H3,(H,39,42)(H,40,43)


name: 2-Anthracenesulfonic acid, 1-amino-9,10-dihydro-4-[(4-methoxyphenyl)amino]-9,10-dioxo-
cas: 54946-60-0
chemspiderid: 97688
dtxsid: DTXSID1068984
formula: C21H16N2O6S1
inchikey: MURCBJRRFKMCAT-UHFFFAOYSA-N
norman_susdat_id: NS00033210
pubchem_cid: 108643
smiles: COc1ccc(Nc2cc(c(N)c3c2C(=O)c2c(cccc2)C3=O)S(=O)(=O)O)cc1
inchi:
InChI=1S/C21H16N2O6S/c1-29-12-8-6-11(7-9-12)23-15-10-16(30(26,27)28)19(22)18-17(15)20(24)13-4-2-3-5-14(13)21(18)25/h2-10,23H,22H2,1H3,(H,26,27,28)


name: 1-Amino-4-((2-methoxyphenyl)amino)anthraquinone
cas: 54946-80-4
chemspiderid: 4955487
dtxsid: DTXSID90203467
formula: C21H16N2O3
inchikey: KCHSQBUPMQJKRM-UHFFFAOYSA-N
norman_susdat_id: NS00033211
pubchem_cid: 6453094
smiles: COc1ccccc1Nc1c2C(=O)c3c(cccc3)C(=O)c2c(N)cc1
inchi:
InChI=1S/C21H16N2O3/c1-26-17-9-5-4-8-15(17)23-16-11-10-14(22)18-19(16)21(25)13-7-3-2-6-12(13)20(18)24/h2-11,23H,22H2,1H3


name: (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) hydrogen maleate
cas: 54950-04-8
formula: C14H7F17O4
inchikey: ULSWUGAAPQZIFJ-UPHRSURJSA-N
norman_susdat_id: NS00089751
smiles: OC(=O)\C=C/C(=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=1/C14H7F17O4/c15-7(16,3-4-35-6(34)2-1-5(32)33)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h1-2H,3-4H2,(H,32,33)


name: 1,4-Bis((perfluorohexyl)ethyl) sulphonatosuccinate sodium
cas: 54950-05-9
chemspiderid: NA
dtxsid: DTXSID70880477
formula: C20H12F26O7S1
inchikey: QWVKRJSQHBDUKF-ZCFIWIBFSA-N
norman_susdat_id: NS00011406
pubchem_cid: 99689327
inchi:
InChI=1S/C20H12F26O7S./c21-9(22,11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)1-3-52-7(47)5-6(54(49,50)51)8(48)53-4-2-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46;/h6H,1-5H2,(H,49,50,51);/q;+1/p-1

smiles:
C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COC(=O)C([S]([O-])(=O)=O)CC(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=O.[K+]


cas: 5496-71-9
formula: C62H92N6
inchikey: PNJNMXYMTWLKIW-UHFFFAOYSA-B
norman_susdat_id: NS00044588
pubchem_cid: 165322
name:
N,N'-cyclohexa-2,5-diene-1,4-diylidenebis[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilinium] bis[hexafluoroantimonate(1-)]

inchi:
InChI=1/C62H92N6.12FH.2Sb/c1-9-17-45-63(46-18-10-2)53-25-33-57(34-26-53)67(58-35-27-54(28-36-58)64(47-19-11-3)48-20-12-4)61-41-43-62(44-42-61)68(59-37-29-55(30-38-59)65(49-21-13-5)50-22-14-6)60-39-31-56(32-40-60)66(51-23-15-7)52-24-16-8;;;;;;;;;;;;;;/h25-44H,9-24,45-52H2,1-8H3;12*1H;;/q+2;;;;;;;;;;;;;2*+5/p-12/rC62H92N6.2F6Sb/c1-9-17-45-63(46-18-10-2)53-25-33-57(34-26-53)67(58-35-27-54(28-36-58)64(47-19-11-3)48-20-12-4)61-41-43-62(44-42-61)68(59-37-29-55(30-38-59)65(49-21-13-5)50-22-14-6)60-39-31-56(32-40-60)66(51-23-15-7)52-24-16-8;2*1-7(2,3,4,5)6/h25-44H,9-24,45-52H2,1-8H3;;/q+2;2*-1

smiles:
F[Sb-](F)(F)(F)(F)F.F[Sb-](F)(F)(F)(F)F.C=1C=C(C=CC1N(CCCC)CCCC)[N+](C2=CC=C(C=C2)N(CCCC)CCCC)=C3C=CC(C=C3)=[N+](C4=CC=C(C=C4)N(CCCC)CCCC)C5=CC=C(C=C5)N(CCCC)CCCC


name: 2,4-Imidazolidinedione, 1,3-diethyl-5,5-diphenyl-
cas: 54964-77-1
chemspiderid: 523470
formula: C19H20N2O2
inchikey: MBPAFXVXFARGCF-UHFFFAOYSA-N
norman_susdat_id: NS00113842
pubchem_cid: 602154
smiles: O=C1N(CC)C(C(C2=CC=CC=C2)(C3=CC=CC=C3)N1CC)=O
inchi:
InChI=1S/C19H20N2O2/c1-3-20-17(22)19(21(4-2)18(20)23,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3


name: Albendazole
cas: 54965-21-8
chebiid: CHEBI:16664
chemspiderid: 1998
dtxsid: DTXSID0022563
formula: C12H15N3O2S1
inchikey: HXHWSAZORRCQMX-UHFFFAOYSA-N
norman_susdat_id: NS00009208
pubchem_cid: 2082
smiles: CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1
inchi:
InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)


name: Tamoxifen citrate
cas: 54965-24-1
chebiid: CHEBI:9397
dtxsid: DTXSID8021301
formula: C32H37NO8
inchikey: FQZYTYWMLGAPFJ-OQKDUQJOSA-N
norman_susdat_id: NS00076420
smiles: OC(=O)CC(O)(CC(O)=O)C(O)=O.CCC(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
inchi:
InChI=1S/C26H29NO.C6H8O7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,4,19-20H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;


name: Physalin D
cas: 54980-22-2
chebiid: CHEBI:69018
chemspiderid: 72551426
formula: C28H32O11
inchikey: DUGJJSWZRHBJJK-IFSNGKJOSA-N
norman_susdat_id: NS00093772
pubchem_cid: 30786408
smiles:
C[C@]12C[C@@H]3[C@]4([C@]56[C@H]1C(=O)[C@](O5)([C@@H]7C[C@H]([C@]8(CC=CC(=O)[C@@]8([C@H]7CC[C@]6(C(=O)O4)O)C)O)O)OC[C@H]2C(=O)O3)C


name: [(2-hydroxyethyl)imino]di-2,1-ethanediyl dioleate
cas: 54999-00-7
dtxsid: DTXSID20970352
formula: C42H79NO5
inchikey: LKJAFAGFOFGLLS-UHFFFAOYSA-N
norman_susdat_id: NS00058013
pubchem_cid: 108655
smiles: O=C(OCCN(CCO)CCOC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC
inchi:
InChI=1/C42H79NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)47-39-36-43(35-38-44)37-40-48-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,44H,3-16,21-40H2,1-2H3


name: Hyoscine hydrochloride
cas: 55-16-3
formula: C17H21NO4.ClH
inchikey: KXPXJGYSEPEXMF-MOUKNHLCSA-N
norman_susdat_id: NS00078935
smiles: Cl.CN1[C@@H]2C[C@H](C[C@H]1[C@@H]3O[C@H]23)OC(=O)[C@H](CO)c4ccccc4
inchi:
InChI=1/C17H21NO4.ClH/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;/h2-6,11-16,19H,7-9H2,1H3;1H


name: Atropine sulfate anhydrous (2:1) salt
cas: 55-48-1
dtxsid: DTXSID3049419
formula: C34H48N2O10S
inchikey: HOBWAPHTEJGALG-AADVZIIPSA-N
norman_susdat_id: NS00067949
inchi:
InChI=1S/2C17H23NO3.H2O4S/c2*1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5(2,3)4/h2*2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3,4)/t2*13-,14+,15+,16?;

smiles:
OS(O)(=O)=O.CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1.CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1


name: Chlorhexidine
cas: 55-56-1
chebiid: CHEBI:3614
chemspiderid: 2612
dtxsid: DTXSID2033314
formula: C22H30Cl2N10
inchikey: GHXZTYHSJHQHIJ-UHFFFAOYSA-N
norman_susdat_id: NS00003107
pubchem_cid: 88536661
smiles: NC(Nc1ccc(Cl)cc1)=NC(N)=N/CCCCCCN=C(N)/N=C(N)Nc1ccc(Cl)cc1
inchi:
InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)


name: Phenylmercury nitrate
cas: 55-68-5
chebiid: CHEBI:136021
formula: C6H5HgNO3
inchikey: PDTFCHSETJBPTR-UHFFFAOYSA-N
norman_susdat_id: NS00078941
smiles: [O-][N+](=O)[O-].[Hg+]c1ccccc1
inchi:
InChI=1/C6H5.Hg.NO3/c1-2-4-6-5-3-1;;2-1(3)4/h1-5H;;/q;+1;-1/rC6H5Hg.NO3/c7-6-4-2-1-3-5-6;2-1(3)4/h1-5H;/q+1;-1


name: Suxamethonium bromide
cas: 55-94-7
formula: C14H30N2O4.2Br
inchikey: HKDOIORVQFUBKO-UHFFFAOYSA-L
norman_susdat_id: NS00078852
smiles: [Br-].[Br-].C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C
inchi:
InChI=1/C14H30N2O4.2BrH/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6;;/h7-12H2,1-6H3;2*1H/q+2;;/p-2


name: Angustifoline
cas: 550-43-6
chebiid: CHEBI:2724
chemspiderid: 24536360
formula: C14H22N2O
inchikey: VTIPIBIDDZPDAV-IFWUJCSASA-N
norman_susdat_id: NS00066964
pubchem_cid: 102004777
smiles: C=CC[C@@H]1NCC2CC1CN1[C@@H]2CCCC1=O
inchi:
InChI=1S/C14H22N2O/c1-2-4-12-11-7-10(8-15-12)13-5-3-6-14(17)16(13)9-11/h2,10-13,15H,1,3-9H2/t10?,11?,12-,13+/m0/s1


name: Amopyroquine
cas: 550-81-2
dtxsid: DTXSID50203544
formula: C20H20ClN3O
inchikey: YNWCUCSDUMVJKR-UHFFFAOYSA-N
norman_susdat_id: NS00093638
smiles: OC1=C(CN2CCCC2)C=C(NC2=C3C=CC(Cl)=CC3=NC=C2)C=C1
inchi:
InChI=1S/C20H20ClN3O/c21-15-3-5-17-18(7-8-22-19(17)12-15)23-16-4-6-20(25)14(11-16)13-24-9-1-2-10-24/h3-8,11-12,25H,1-2,9-10,13H2,(H,22,23)


name: Propoxycaine hydrochloride
cas: 550-83-4
formula: C16H26N2O3.ClH
inchikey: GITPCGSPKUQZTE-UHFFFAOYSA-N
norman_susdat_id: NS00080099
smiles: Cl.CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC
inchi:
InChI=1/C16H26N2O3.ClH/c1-4-10-20-15-12-13(17)7-8-14(15)16(19)21-11-9-18(5-2)6-3;/h7-8,12H,4-6,9-11,17H2,1-3H3;1H


name: Bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) but-2-enedioate
cas: 55003-96-8
dtxsid: DTXSID10381993
formula: C20H10F26O4
inchikey: KTDHXHZTHVKJGC-UHFFFAOYSA-N
norman_susdat_id: NS00109154
inchi:
InChI=1S/C20H10F26O4/c21-9(22,11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)3-5-49-7(47)1-2-8(48)50-6-4-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46/h1-2H,3-6H2

smiles:
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F


name: Methyl 3-(o-(hexadecyloxy)phenyl)-3-oxopropionate
cas: 55017-92-0
chemspiderid: 97701
dtxsid: DTXSID20203556
formula: C26H42O4
inchikey: IPJRKWPQYPZWAJ-UHFFFAOYSA-N
norman_susdat_id: NS00033222
pubchem_cid: 108656
smiles: CCCCCCCCCCCCCCCCOc1c(cccc1)C(=O)CC(=O)OC
inchi:
InChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-30-25-20-17-16-19-23(25)24(27)22-26(28)29-2/h16-17,19-20H,3-15,18,21-22H2,1-2H3


name: 1-methyl-2-(octadecyloxy)-2-oxoethyl lactate
cas: 55025-91-7
dtxsid: DTXSID70970387
formula: C24H46O5
inchikey: FWTCVFCYYLOCAU-UHFFFAOYSA-N
norman_susdat_id: NS00058023
pubchem_cid: 16205142
smiles: O=C(OCCCCCCCCCCCCCCCCCC)C(OC(=O)C(O)C)C
inchi:
InChI=1/C24H46O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-24(27)22(3)29-23(26)21(2)25/h21-22,25H,4-20H2,1-3H3


name: 8,18-Dichloro-5,15-diethyl-5,15-dihydrodiindolo(2,3-b:2',3'-m)triphenodioxazine
cas: 55034-80-5
chemspiderid: 21161609
dtxsid: DTXSID60203575
formula: C34H22Cl2N4O2
inchikey: DZJYRRXMXDRAFK-UHFFFAOYSA-N
norman_susdat_id: NS00033227
pubchem_cid: 56842088
smiles: CCn1c2ccccc2c2cc3c(cc12)nc1c(Cl)c2oc4c(cc5n(CC)c6ccccc6c5c4)nc2c(Cl)c1o3
inchi:
InChI=1S/C34H22Cl2N4O2/c1-3-39-23-11-7-5-9-17(23)19-13-27-21(15-25(19)39)37-31-29(35)34-32(30(36)33(31)41-27)38-22-16-26-20(14-28(22)42-34)18-10-6-8-12-24(18)40(26)4-2/h5-16H,3-4H2,1-2H3


name: 4,6-Dicyclopentyl-1,1,3,3-tetramethylindan-5-ol
cas: 55035-39-7
chemspiderid: 2284774
dtxsid: DTXSID20203576
formula: C23H34O1
inchikey: AQAKSSZDOPQCQK-UHFFFAOYSA-N
norman_susdat_id: NS00033228
pubchem_cid: 3016929
smiles: CC1(C)CC(C)(C)c2c1cc(C1CCCC1)c(O)c2C1CCCC1
inchi:
InChI=1S/C23H34O/c1-22(2)14-23(3,4)20-18(22)13-17(15-9-5-6-10-15)21(24)19(20)16-11-7-8-12-16/h13,15-16,24H,5-12,14H2,1-4H3


name: Benzenamine, 4,4'-(1,4-phenylenedi-2,1-ethenediyl)bis[N,N-bis(4-methylphenyl)-
cas: 55035-43-3
chemspiderid: 97370
dtxsid: DTXSID5068994
formula: C50H44N2
inchikey: LQYYDWJDEVKDGB-UHFFFAOYSA-N
norman_susdat_id: NS00033229
pubchem_cid: 108305
smiles: Cc1ccc(cc1)N(c1ccc(C)cc1)c1ccc(/C=C/c2ccc(/C=C/c3ccc(cc3)N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)cc1
inchi:
InChI=1S/C50H44N2/c1-37-5-25-45(26-6-37)51(46-27-7-38(2)8-28-46)49-33-21-43(22-34-49)19-17-41-13-15-42(16-14-41)18-20-44-23-35-50(36-24-44)52(47-29-9-39(3)10-30-47)48-31-11-40(4)12-32-48/h5-36H,1-4H3/b19-17+,20-18+


name: 2,2'-Thiobis(3,6-dicyclopentyl-p-cresol)
cas: 55036-36-7
chemspiderid: 4955510
dtxsid: DTXSID80203577
formula: C34H46O2S1
inchikey: WFOYLYVWPLFHKX-UHFFFAOYSA-N
norman_susdat_id: NS00033230
pubchem_cid: 6453117
smiles: Cc1cc(C2CCCC2)c(O)c(Sc2c(C3CCCC3)c(C)cc(C3CCCC3)c2O)c1C1CCCC1
inchi:
InChI=1S/C34H46O2S/c1-21-19-27(23-11-3-4-12-23)31(35)33(29(21)25-15-7-8-16-25)37-34-30(26-17-9-10-18-26)22(2)20-28(32(34)36)24-13-5-6-14-24/h19-20,23-26,35-36H,3-18H2,1-2H3


name: 2,2'-Methylenebis(4,6-dicyclopentyl-m-cresol)
cas: 55036-37-8
chemspiderid: 4955511
dtxsid: DTXSID40203578
formula: C35H48O2
inchikey: KUAITNWUCYKODM-UHFFFAOYSA-N
norman_susdat_id: NS00033231
pubchem_cid: 6453118
smiles: Cc1c(Cc2c(C)c(cc(C3CCCC3)c2O)C2CCCC2)c(O)c(cc1C1CCCC1)C1CCCC1
inchi:
InChI=1S/C35H48O2/c1-22-28(24-11-3-4-12-24)19-32(26-15-7-8-16-26)34(36)30(22)21-31-23(2)29(25-13-5-6-14-25)20-33(35(31)37)27-17-9-10-18-27/h19-20,24-27,36-37H,3-18,21H2,1-2H3


name: 2,2'-Methylenebis(3,6-dicyclopentyl-p-cresol)
cas: 55036-38-9
chemspiderid: 4955512
dtxsid: DTXSID00203579
formula: C35H48O2
inchikey: XDKDANDIFRAGPG-UHFFFAOYSA-N
norman_susdat_id: NS00033232
pubchem_cid: 6453119
smiles: Cc1cc(C2CCCC2)c(O)c(Cc2c(C3CCCC3)c(C)cc(C3CCCC3)c2O)c1C1CCCC1
inchi:
InChI=1S/C35H48O2/c1-22-19-28(24-11-3-4-12-24)34(36)30(32(22)26-15-7-8-16-26)21-31-33(27-17-9-10-18-27)23(2)20-29(35(31)37)25-13-5-6-14-25/h19-20,24-27,36-37H,3-18,21H2,1-2H3


name: 2,2'-Thiobis(4-tert-butyl-6-cyclopentylphenol)
cas: 55036-39-0
chemspiderid: 4955513
dtxsid: DTXSID10203580
formula: C30H42O2S1
inchikey: GMMWGCRLFJBLBW-UHFFFAOYSA-N
norman_susdat_id: NS00033233
pubchem_cid: 6453120
smiles: CC(C)(C)c1cc(C2CCCC2)c(O)c(Sc2cc(cc(C3CCCC3)c2O)C(C)(C)C)c1
inchi:
InChI=1S/C30H42O2S/c1-29(2,3)21-15-23(19-11-7-8-12-19)27(31)25(17-21)33-26-18-22(30(4,5)6)16-24(28(26)32)20-13-9-10-14-20/h15-20,31-32H,7-14H2,1-6H3


name: 2-Bromo-N-(4-chloro-2-(2-chlorobenzoyl)phenyl)acetamide
cas: 5504-92-7
chemspiderid: 71943
dtxsid: DTXSID60203590
formula: C15H10Br1Cl2N1O2
inchikey: JQMAWYRGSOSWNJ-UHFFFAOYSA-N
norman_susdat_id: NS00009424
pubchem_cid: 79640
smiles: Clc1ccc(NC(=O)CBr)c(c1)C(=O)c1ccccc1Cl
inchi:
InChI=1S/C15H10BrCl2NO2/c16-8-14(20)19-13-6-5-9(17)7-11(13)15(21)10-3-1-2-4-12(10)18/h1-7H,8H2,(H,19,20)


name: Aluminium sebacate
cas: 5505-62-4
formula: C10H18O4.2/3Al
inchikey: ITPKQLWJKWUWPB-UHFFFAOYSA-H
norman_susdat_id: NS00080220
smiles: [Al+3].[Al+3].[O-]C(=O)CCCCCCCCC(=O)[O-].[O-]C(=O)CCCCCCCCC(=O)[O-].[O-]C(=O)CCCCCCCCC(=O)[O-]
inchi:
InChI=1/3C10H18O4.2Al/c3*11-9(12)7-5-3-1-2-4-6-8-10(13)14;;/h3*1-8H2,(H,11,12)(H,13,14);;/q;;;2*+3/p-6


name: 2-ethylhexyl bis(nonylphenyl) phosphite
cas: 55062-09-4
dtxsid: DTXSID00970416
formula: C38H63O3P
inchikey: XALCXBAQUDCXGZ-UHFFFAOYSA-N
norman_susdat_id: NS00058015
pubchem_cid: 21118379
smiles: O(C=1C=CC=CC1CCCCCCCCC)P(OC=2C=CC=CC2CCCCCCCCC)OCC(CC)CCCC
inchi:
InChI=1/C38H63O3P/c1-5-9-12-14-16-18-20-27-35-29-22-24-31-37(35)40-42(39-33-34(8-4)26-11-7-3)41-38-32-25-23-30-36(38)28-21-19-17-15-13-10-6-2/h22-25,29-32,34H,5-21,26-28,33H2,1-4H3


name: 9-Octadecenoic acid, 12-hydroxy-, ethyl ester, (9Z,12R)-
cas: 55066-53-0
chemspiderid: 9361529
dtxsid: DTXSID80886127
formula: C20H38O3
inchikey: AZXVZUBIFYQWJK-KAMYIIQDSA-N
norman_susdat_id: NS00012416
pubchem_cid: NA
smiles: CCCCCC[C@@H](O)CC=C/CCCCCCCC(=O)OCC
inchi:
InChI=1S/C20H38O3/c1-3-5-6-13-16-19(21)17-14-11-9-7-8-10-12-15-18-20(22)23-4-2/h11,14,19,21H,3-10,12-13,15-18H2,1-2H3/b14-11-/t19-/m1/s1


cas: 55067-12-4
formula: C19H13N7O5S2
inchikey: FCFYFUFGQKWGGB-UHFFFAOYSA-M
norman_susdat_id: NS00058089
pubchem_cid: NA
smiles: [Na+].N#CN=C1NC(=O)C(N=NC2=CC=C(C=C2)C3=NC=4C=CC(=C(C4S3)S(=O)(=O)[O-])C)C(=O)N1
name:
Sodium 2-[4-[[2-(cyanoimino)hexahydro-4,6-dioxopyrimidin-5-yl]azo]phenyl]-6-methylbenzothiazole-7-sulphonate

inchi:
InChI=1/C19H13N7O5S2.Na/c1-9-2-7-12-14(15(9)33(29,30)31)32-18(22-12)10-3-5-11(6-4-10)25-26-13-16(27)23-19(21-8-20)24-17(13)28;/h2-7,13H,1H3,(H,29,30,31)(H2,21,23,24,27,28);/q;+1/p-1


cas: 55067-14-6
formula: C19H13N7O5S2
inchikey: STSWYQLPKUGPRL-UHFFFAOYSA-N
norman_susdat_id: NS00089210
smiles: O=C4N/C(=N\C#N)NC(=O)C4N=Nc1ccc(cc1)c2nc3ccc(C)c(c3s2)S(O)(=O)=O
name:
2-[4-[[2-(cyanoimino)hexahydro-4,6-dioxopyrimidin-5-yl]azo]phenyl]-6-methylbenzothiazole-7-sulphonic acid

inchi:
InChI=1/C19H13N7O5S2/c1-9-2-7-12-14(15(9)33(29,30)31)32-18(22-12)10-3-5-11(6-4-10)25-26-13-16(27)23-19(21-8-20)24-17(13)28/h2-7,13H,1H3,(H,29,30,31)(H2,21,23,24,27,28)


name: 1,3-bis(tribromophenoxy)propan-2-ol
cas: 55067-98-6
dtxsid: DTXSID50970421
formula: C15H10Br6O3
inchikey: RCWABTBIRDAWRL-UHFFFAOYSA-N
norman_susdat_id: NS00059153
pubchem_cid: 3016932
smiles: BrC1=CC=C(OCC(O)COC2=CC=C(Br)C(Br)=C2Br)C(Br)=C1Br
inchi:
InChI=1/C15H10Br6O3/c16-8-1-3-10(14(20)12(8)18)23-5-7(22)6-24-11-4-2-9(17)13(19)15(11)21/h1-4,7,22H,5-6H2


name: Phosphoric acid, dodecyl ester, compd. with 2,2'-iminobis[ethanol]
cas: 55078-28-9
formula: -
inchikey: PHBJOLYKDWDQKF-UHFFFAOYSA-N
norman_susdat_id: NS00089001
smiles: CCCCCCCCCCCCOP(=O)(O)O.OCCNCCO
inchi:
InChI=1/C12H27O4P.C4H11NO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;6-3-1-5-2-4-7/h2-12H2,1H3,(H2,13,14,15);5-7H,1-4H2


name: Acitretin
cas: 55079-83-9
chebiid: CHEBI:50173
chemspiderid: 4447573
dtxsid: DTXSID6022553
formula: C21H26O3
inchikey: IHUNBGSDBOWDMA-AQFIFDHZSA-N
norman_susdat_id: NS00002571
pubchem_cid: 5284513
smiles: COc1cc(C)c(C=CC(C)=CC=CC(C)=CC(O)=O)c(C)c1C
inchi:
InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+


name: Andrographolide
cas: 5508-58-7
chebiid: CHEBI:65408
chemspiderid: 304590
dtxsid: DTXSID3045980
formula: C20H30O5
inchikey: BOJKULTULYSRAS-OTESTREVSA-N
norman_susdat_id: NS00018311
pubchem_cid: 5318517
smiles: CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)CO)O
inchi:
InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1


name: Skullcapflavone II
cas: 55084-08-7
chebiid: CHEBI:9061
dtxsid: DTXSID10203606
formula: C19H18O8
inchikey: GMQFOKBGMKVUQZ-UHFFFAOYSA-N
norman_susdat_id: NS00097273
smiles: COC1=CC=CC(=C1C2=CC(=O)C3=C(O2)C(=C(C(=C3O)OC)OC)OC)O
inchi:
InChI=1S/C19H18O8/c1-23-11-7-5-6-9(20)13(11)12-8-10(21)14-15(22)17(24-2)19(26-4)18(25-3)16(14)27-12/h5-8,20,22H,1-4H3


name: Nalmefene
cas: 55096-26-9
chebiid: CHEBI:7457
dtxsid: DTXSID8023347
formula: C21H25NO3
inchikey: WJBLNOPPDWQMCH-MBPVOVBZSA-N
norman_susdat_id: NS00068285
pubchem_cid: 5284594
smiles: C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
inchi:
InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2/t16-,19+,20+,21-/m1/s1


name: Encenicline
cas: 550999-75-2
formula: C16H17ClN2OS
inchikey: SSRDSYXGYPJKRR-ZDUSSCGKSA-N
norman_susdat_id: NS00073068
pubchem_cid: 46196517
smiles: O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(Cl)c2s1
inchi:
InChI=1S/C16H17ClN2OS/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13H,4-7,9H2,(H,18,20)/t13-/m0/s1


name: Dinoprost
cas: 551-11-1
chemspiderid: 4510139
dtxsid: DTXSID9022946
formula: C20H34O5
inchikey: PXGPLTODNUVGFL-RTYMFESYSA-N
norman_susdat_id: NS00005455
pubchem_cid: 5353586
smiles: CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(O)=O
inchi:
InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4+,13-12+


name: 6-Aminopenicillanic acid
cas: 551-16-6
chebiid: CHEBI:57869
chemspiderid: 10611
dtxsid: DTXSID7046097
formula: C8H12N2O3S1
inchikey: NGHVIOIJCVXTGV-ALEPSDHESA-N
norman_susdat_id: NS00011463
pubchem_cid: 11082
smiles: CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(O)=O
inchi:
InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1


name: Propicillin
cas: 551-27-9
chemspiderid: 58550
dtxsid: DTXSID3046291
formula: C18H22N2O5S1
inchikey: HOCWPKXKMNXINF-UHFFFAOYSA-N
norman_susdat_id: NS00002850
pubchem_cid: 65039
smiles: CCC(Oc1ccccc1)C(=O)NC1C2SC(C)(C)C(N2C1=O)C(O)=O
inchi:
InChI=1S/C18H22N2O5S/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24)


name: Bis[3-[2-(2,6-dichlorophenoxy)ethyl]carbazamidine] sulphate
cas: 551-48-4
formula: C9H12Cl2N4O.1/2H2O4S
inchikey: OLLMPVQGLMNQQK-UHFFFAOYSA-N
norman_susdat_id: NS00080100
smiles: NC(=N)NNCCOc1c(Cl)cccc1Cl.NC(=N)NNCCOc2c(Cl)cccc2Cl.OS(=O)(=O)O
inchi:
InChI=1/2C9H12Cl2N4O.H2O4S/c2*10-6-2-1-3-7(11)8(6)16-5-4-14-15-9(12)13;1-5(2,3)4/h2*1-3,14H,4-5H2,(H4,12,13,15);(H2,1,2,3,4)


name: Supinine
cas: 551-58-6
chebiid: CHEBI:9361
chemspiderid: 97156
dtxsid: DTXSID70203622
formula: C15H25NO4
inchikey: DRVWTOSBCBKXOR-ZLDLUXBVSA-N
norman_susdat_id: NS00094779
pubchem_cid: 108053
smiles: CC(C)[C@](O)([C@@H](C)O)C(=O)OCC1=CCN2CCC[C@@H]12
inchi:
InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13+,15+/m1/s1


name: alpha-Acetyldigoxin
cas: 5511-98-8
chemspiderid: 82661
dtxsid: DTXSID00203630
formula: C43H66O15
inchikey: KIOXJNPWRPISHM-UHFFFAOYSA-N
norman_susdat_id: NS00009225
pubchem_cid: 91545
inchi:
InChI=1S/C43H66O15/c1-21-39(49)33(55-23(3)44)18-38(53-21)58-40-22(2)54-36(17-32(40)46)52-20-28-14-26(45)15-37(57-28)56-27-8-10-41(4)25(13-27)6-7-30-31(41)16-34(47)42(5)29(9-11-43(30,42)50)24-12-35(48)51-19-24/h12,21-22,25-34,36-40,45-47,49-50H,6-11,13-20H2,1-5H3

smiles:
CC1OC(CC(OC(C)=O)C1O)OC1C(O)CC(OCC2CC(O)CC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(CCC54O)C4=CC(=O)OC4)C3)O2)OC1C


name: 6-(7,8-Dihydro-7-oxo-1,8-naphthyridin-2-yl)-5H-pyrrolo(3,4-b)pyrazine-5,7(6H)-dione
cas: 55112-94-2
chemspiderid: 4955523
dtxsid: DTXSID60203636
formula: C14H7N5O3
inchikey: SNHTYMYYIHSPLP-UHFFFAOYSA-N
norman_susdat_id: NS00033243
pubchem_cid: 6453130
smiles: O=C1N(C(=O)c2nccnc12)c1ccc2ccc(=O)[nH]c2n1
inchi:
InChI=1S/C14H7N5O3/c20-9-4-2-7-1-3-8(17-12(7)18-9)19-13(21)10-11(14(19)22)16-6-5-15-10/h1-6H,(H,17,18,20)


name: Lithium perfluorohexanesulfonate
cas: 55120-77-9
dtxsid: DTXSID90880479
formula: C6F13LiO3S
inchikey: VAXNCPZUCRECEW-UHFFFAOYSA-M
norman_susdat_id: NS00111960
smiles: [Li+].[O-]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/C6HF13O3S.Li/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22;/h(H,20,21,22);/q;+1/p-1


name: Benzyl N-benzyloxycarbonylglycinate
cas: 5513-38-2
chemspiderid: 71950
dtxsid: DTXSID50203645
formula: C17H17N1O4
inchikey: STICGTUXBDFNAJ-UHFFFAOYSA-N
norman_susdat_id: NS00033244
pubchem_cid: 79648
smiles: O=C(CNC(=O)OCc1ccccc1)OCc1ccccc1
inchi:
InChI=1S/C17H17NO4/c19-16(21-12-14-7-3-1-4-8-14)11-18-17(20)22-13-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,18,20)


name: Benzyl N-benzyloxycarbonyl-DL-alaninate
cas: 5513-39-3
dtxsid: DTXSID10970487
formula: C18H19NO4
inchikey: CAFULDPKQDKWIN-AWEZNQCLSA-N
norman_susdat_id: NS00044189
pubchem_cid: 9966575
smiles: O=C(OCC=1C=CC=CC1)NC(C(=O)OCC=2C=CC=CC2)C
inchi:
InChI=1/C18H19NO4/c1-14(17(20)22-12-15-8-4-2-5-9-15)19-18(21)23-13-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H,19,21)


name: 4-benzyl hydrogen N-formyl-L-aspartate
cas: 5513-72-4
formula: C12H13NO5
inchikey: ZPCUHIBUEFGPCP-JTQLQIEISA-N
norman_susdat_id: NS00043667
pubchem_cid: 21118728
smiles: O=CNC(C(=O)O)CC(=O)OCC=1C=CC=CC1
inchi:
InChI=1/C12H13NO5/c14-8-13-10(12(16)17)6-11(15)18-7-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,13,14)(H,16,17)


name: Benzyl oleate
cas: 55130-16-0
formula: C25H40O2
inchikey: CGFITOCWTCRCSL-KTKRTIGZSA-N
norman_susdat_id: NS00059155
pubchem_cid: 5368218
smiles: O=C(OCC=1C=CC=CC1)CCCCCCCC=CCCCCCCCC
inchi:
InChI=1/C25H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(26)27-23-24-20-17-16-18-21-24/h9-10,16-18,20-21H,2-8,11-15,19,22-23H2,1H3


name: Narasin
cas: 55134-13-9
chemspiderid: 58911
dtxsid: DTXSID2046707
formula: C43H72O11
inchikey: VHKXXVVRRDYCIK-CWCPJSEDSA-N
norman_susdat_id: NS00000173
pubchem_cid: 65452
inchi:
InChI=1S/C43H72O11/c1-12-30(35(46)27(8)34(45)28(9)36-23(4)21-24(5)37(51-36)31(13-2)39(47)48)38-25(6)22-26(7)42(52-38)18-15-32(44)43(54-42)20-19-40(11,53-43)33-16-17-41(49,14-3)29(10)50-33/h15,18,23-34,36-38,44-45,49H,12-14,16-17,19-22H2,1-11H3,(H,47,48)/t23-,24-,25-,26+,27-,28-,29-,30-,31+,32+,33+,34+,36+,37+,38-,40-,41+,42-,43-/m0/s1

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


name: 2-((Dimethylamino)methyl)-4-isononylphenol
cas: 55138-52-8
chemspiderid: 4955529
dtxsid: DTXSID30203648
formula: C18H31N1O1
inchikey: NOKHOJCRNXGBQS-UHFFFAOYSA-N
norman_susdat_id: NS00033245
pubchem_cid: 6453136
smiles: CC(C)CCCCCCc1ccc(O)c(CN(C)C)c1
inchi:
InChI=1S/C18H31NO/c1-15(2)9-7-5-6-8-10-16-11-12-18(20)17(13-16)14-19(3)4/h11-13,15,20H,5-10,14H2,1-4H3


name: Fluoroether E-6
cas: 55154-18-2
chemspiderid: 110129
dtxsid: DTXSID40880484
formula: C20H1F41O6
inchikey: RPIANCZCOWLFSM-UHFFFAOYSA-N
norman_susdat_id: NS00019126
pubchem_cid: 123535
inchi:
InChI=1S/C20HF41O6/c21-1(2(22,23)24)62-16(52,53)4(27,10(35,36)37)64-18(56,57)6(29,12(41,42)43)66-20(60,61)8(31,14(47,48)49)67-19(58,59)7(30,13(44,45)46)65-17(54,55)5(28,11(38,39)40)63-15(50,51)3(25,26)9(32,33)34/h1H

smiles:
FC(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: AH 7921
cas: 55154-30-8
dtxsid: DTXSID70203662
formula: C16H22Cl2N2O
inchikey: JMZROFPPEXCTST-UHFFFAOYSA-N
norman_susdat_id: NS00067976
smiles: CN(C)C1(CNC(=O)C2=CC(Cl)=C(Cl)C=C2)CCCCC1
inchi:
InChI=1S/C16H22Cl2N2O/c1-20(2)16(8-4-3-5-9-16)11-19-15(21)12-6-7-13(17)14(18)10-12/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,19,21)


name: 1-Amino-4-hydroxy-2-(4-(2-phenylethoxy)phenoxy)anthraquinone
cas: 55154-34-2
chemspiderid: 4955532
dtxsid: DTXSID30203663
formula: C28H21N1O5
inchikey: DMJUTUHSGONXGH-UHFFFAOYSA-N
norman_susdat_id: NS00033249
pubchem_cid: 6453139
smiles: Nc1c2C(=O)c3c(cccc3)C(=O)c2c(O)cc1Oc1ccc(OCCc2ccccc2)cc1
inchi:
InChI=1S/C28H21NO5/c29-26-23(16-22(30)24-25(26)28(32)21-9-5-4-8-20(21)27(24)31)34-19-12-10-18(11-13-19)33-15-14-17-6-2-1-3-7-17/h1-13,16,30H,14-15,29H2


name: 1-Amino-4-hydroxy-2-(4-(2-phenoxyethoxy)phenoxy)anthraquinone
cas: 55154-36-4
chemspiderid: 4955533
dtxsid: DTXSID90203664
formula: C28H21N1O6
inchikey: XRESJEKELBUBIL-UHFFFAOYSA-N
norman_susdat_id: NS00033250
pubchem_cid: 6453140
smiles: Nc1c2C(=O)c3c(cccc3)C(=O)c2c(O)cc1Oc1ccc(OCCOc2ccccc2)cc1
inchi:
InChI=1S/C28H21NO6/c29-26-23(16-22(30)24-25(26)28(32)21-9-5-4-8-20(21)27(24)31)35-19-12-10-18(11-13-19)34-15-14-33-17-6-2-1-3-7-17/h1-13,16,30H,14-15,29H2


cas: 55154-38-6
formula: C13H17N3O.C9H7NO4S
inchikey: XXFUWLQJMWSPKT-UHFFFAOYSA-N
norman_susdat_id: NS00089204
smiles: CN(C)C1=C(C)N(C)N(C1=O)c2ccccc2.OS(=O)(=O)Oc3ccc4ccccc4n3
name:
4-(dimethylamino)-1,2-dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one, compound with 2-quinolyl hydrogen sulphate (1:1)

inchi:
InChI=1/C13H17N3O.C9H7NO4S/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11;11-15(12,13)14-9-6-5-7-3-1-2-4-8(7)10-9/h5-9H,1-4H3;1-6H,(H,11,12,13)


name: Benzonitrile, 2-[2-(4-chlorophenyl)ethenyl]-5-(2H-naphtho[1,2-d]triazol-2-yl)-
cas: 5516-20-1
chemspiderid: 4942143
dtxsid: DTXSID6063939
formula: C25H15Cl1N4
inchikey: VZMOHDAVPDNZFE-UHFFFAOYSA-N
norman_susdat_id: NS00033252
pubchem_cid: 111072
smiles: Clc1ccc(/C=C/c2c(cc(cc2)n2nc3ccc4c(cccc4)c3n2)C#N)cc1
inchi:
InChI=1S/C25H15ClN4/c26-21-11-6-17(7-12-21)5-8-18-9-13-22(15-20(18)16-27)30-28-24-14-10-19-3-1-2-4-23(19)25(24)29-30/h1-15H/b8-5+


name: 2H-1-Benzopyran-2-one, 7-[[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]amino]-3-phenyl-
cas: 5516-22-3
chemspiderid: 71952
dtxsid: DTXSID5063940
formula: C22H20Cl1N5O2
inchikey: RWZSFMOHCSPTDM-UHFFFAOYSA-N
norman_susdat_id: NS00033253
pubchem_cid: 79650
smiles: CCN(CC)c1nc(Cl)nc(Nc2cc3c(cc2)cc(c(=O)o3)c2ccccc2)n1
inchi:
InChI=1S/C22H20ClN5O2/c1-3-28(4-2)22-26-20(23)25-21(27-22)24-16-11-10-15-12-17(14-8-6-5-7-9-14)19(29)30-18(15)13-16/h5-13H,3-4H2,1-2H3,(H,24,25,26,27)


name: Paspalic acid
cas: 5516-88-1
chemspiderid: 20388
dtxsid: DTXSID20203672
formula: C16H16N2O2
inchikey: RJNCJTROKRDRBW-TZMCWYRMSA-N
norman_susdat_id: NS00033256
pubchem_cid: 46173184
smiles: CN1CC(=C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13)C(=O)O
inchi:
InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,12,14,17H,6,8H2,1H3,(H,19,20)/t12-,14-/m1/s1


name: m-Tolyl p-((1-amino-9,10-dihydro-4-hydroxy-9,10-dioxo-2-anthryl)oxy)benzenesulphonate
cas: 5517-35-1
chemspiderid: 4895991
dtxsid: DTXSID60203676
formula: C27H19N1O7S1
inchikey: GDBXXYSGUYHFMZ-UHFFFAOYSA-N
norman_susdat_id: NS00033257
pubchem_cid: 6365171
smiles: Cc1cccc(OS(=O)(=O)c2ccc(Oc3c(N)c4c(c(O)c3)C(=O)c3c(cccc3)C4=O)cc2)c1
inchi:
InChI=1S/C27H19NO7S/c1-15-5-4-6-17(13-15)35-36(32,33)18-11-9-16(10-12-18)34-22-14-21(29)23-24(25(22)28)27(31)20-8-3-2-7-19(20)26(23)30/h2-14,29H,28H2,1H3


name: Bitertanol
cas: 55179-31-2
chebiid: CHEBI:83851
chemspiderid: 82759
dtxsid: DTXSID2037502
formula: C20H23N3O2
inchikey: VGPIBGGRCVEHQZ-UHFFFAOYSA-N
norman_susdat_id: NS00000097
pubchem_cid: 91656
smiles: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O
eea_notation: CAS_55179-31-2
inchi:
InChI=1S/C20H23N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,18-19,24H,1-3H3


name: Hexadecanamide, N,N'-1,2-ethanediylbis-
cas: 5518-18-3
chemspiderid: 71955
dtxsid: DTXSID4029272
formula: C34H68N2O2
inchikey: UAXZKOFYXXDTFH-UHFFFAOYSA-N
norman_susdat_id: NS00019611
pubchem_cid: 79654
smiles: CCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCC
inchi:
InChI=1S/C34H68N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)35-31-32-36-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,35,37)(H,36,38)


name: Sodium 4-(1-methylethyl)naphthalene-1-sulphonate
cas: 55184-48-0
dtxsid: DTXSID50203685
formula: C13H14O3S
inchikey: ANSCQMQJAJIABZ-UHFFFAOYSA-M
norman_susdat_id: NS00058113
pubchem_cid: 3016940
smiles: [Na+].O=S(=O)([O-])C=1C=CC(=C2C=CC=CC21)C(C)C
inchi:
InChI=1/C13H14O3S.Na/c1-9(2)10-7-8-13(17(14,15)16)12-6-4-3-5-11(10)12;/h3-9H,1-2H3,(H,14,15,16);/q;+1/p-1


name: p-Decyloxybenzoic acid
cas: 5519-23-3
chemspiderid: 122145
dtxsid: DTXSID10203686
formula: C17H26O3
inchikey: NZNICZRIRMGOFG-UHFFFAOYSA-N
norman_susdat_id: NS00033258
pubchem_cid: 138527
smiles: CCCCCCCCCCOc1ccc(cc1)C(=O)O
inchi:
InChI=1S/C17H26O3/c1-2-3-4-5-6-7-8-9-14-20-16-12-10-15(11-13-16)17(18)19/h10-13H,2-9,14H2,1H3,(H,18,19)


name: N-cyclopropyl-4-{pyrazolo[1,5-b]pyridazin-3-yl}pyrimidin-2-amine
cas: 551919-54-1
dtxsid: DTXSID80426087
formula: C13H12N6
inchikey: CAGHIASAHLPQMS-UHFFFAOYSA-N
norman_susdat_id: NS00071633
smiles: c1cnn2ncc(-c3ccnc(NC4CC4)n3)c2c1
inchi:
InChI=1S/C13H12N6/c1-2-12-10(8-16-19(12)15-6-1)11-5-7-14-13(18-11)17-9-3-4-9/h1-2,5-9H,3-4H2,(H,14,17,18)


name: 1-methylnonyl stearate
cas: 55194-65-5
dtxsid: DTXSID10886130
formula: C28H56O2
inchikey: RSLHDXJYFSXVNX-UHFFFAOYSA-N
norman_susdat_id: NS00059216
pubchem_cid: 21118423
smiles: O=C(OC(C)CCCCCCCC)CCCCCCCCCCCCCCCCC
inchi:
InChI=1/C28H56O2/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-22-24-26-28(29)30-27(3)25-23-21-11-9-7-5-2/h27H,4-26H2,1-3H3


name: Methylenedigallic acid
cas: 552-21-6
chemspiderid: 61659
dtxsid: DTXSID20203692
formula: C15H12O10
inchikey: HEFYRPDDQCAYRU-UHFFFAOYSA-N
norman_susdat_id: NS00033265
pubchem_cid: 68372
smiles: OC(=O)c1c(Cc2c(cc(O)c(O)c2O)C(=O)O)c(O)c(O)c(O)c1
inchi:
InChI=1S/C15H12O10/c16-8-2-6(14(22)23)4(10(18)12(8)20)1-5-7(15(24)25)3-9(17)13(21)11(5)19/h2-3,16-21H,1H2,(H,22,23)(H,24,25)


name: Thymol iodide
cas: 552-22-7
chemspiderid: 10617
dtxsid: DTXSID3046081
formula: C20H24I2O2
inchikey: SHOKWSLXDAIZPP-UHFFFAOYSA-N
norman_susdat_id: NS00021210
pubchem_cid: 11088
smiles: CC(C)c1cc(c(C)cc1OI)c1cc(C(C)C)c(OI)cc1C
inchi:
InChI=1S/C20H24I2O2/c1-11(2)15-9-17(13(5)7-19(15)23-21)18-10-16(12(3)4)20(24-22)8-14(18)6/h7-12H,1-6H3


cas: 552-57-8
dtxsid: DTXSID50970527
formula: C27H30O14
inchikey: FKIYLTVJPDLUDL-UHFFFAOYSA-N
norman_susdat_id: NS00042939
pubchem_cid: 5377847
smiles: O=C1C=C(OC2=CC(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=CC(O)=C12)C=5C=CC(O)=CC5
name:
7-[[6-O-(6-deoxy-a-L-mannopyranosyl)-ß-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-benzopyran-4-one

inchi:
InChI=1/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-8,10,18,20-29,31-36H,9H2,1H3


name: ERIODICTYOL
cas: 552-58-9
chebiid: CHEBI:28412
chemspiderid: 389606
dtxsid: DTXSID70877706
formula: C15H12O6
inchikey: SBHXYTNGIZCORC-ZDUSSCGKSA-N
norman_susdat_id: NS00014833
pubchem_cid: 440735
smiles: C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O
inchi:
InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1


name: Daidzin (Daidzein-7-O-Î²-D-glucopyranoside)
cas: 552-66-9
chemspiderid: 3394584
formula: C21H20O9
inchikey: KYQZWONCHDNPDP-UHFFFAOYSA-N
norman_susdat_id: NS00007687
pubchem_cid: 4183640
smiles: OCC1OC(Oc2ccc3c(c2)occ(-c2ccc(O)cc2)c3=O)C(O)C(O)C1O
inchi:
InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2


name: Toloconium metilsulfate
cas: 552-92-1
dtxsid: DTXSID70970529
formula: C22H40N
inchikey: RCIULPORFWIVEE-UHFFFAOYSA-M
norman_susdat_id: NS00043444
pubchem_cid: 71503
smiles: O=S(=O)([O-])OC.C=1C=C(C=CC1C)C(CCCCCCCCCCC)[N+](C)(C)C
inchi:
InChI=1/C22H40N.CH4O4S/c1-6-7-8-9-10-11-12-13-14-15-22(23(3,4)5)21-18-16-20(2)17-19-21;1-5-6(2,3)4/h16-19,22H,6-15H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1


name: Isopropylammonium 3-[1,3,3,3-tetramethyl-1-[(trimethylsilyl)oxy]disiloxanyl]propyl sulphate
cas: 5520-20-7
dtxsid: DTXSID5063942
formula: C10H28O6SSi3
inchikey: NBEQRLZMYFPVIY-UHFFFAOYSA-N
norman_susdat_id: NS00044190
pubchem_cid: NA
smiles: O=S(=O)([O-])OCCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)C.CC(C)[NH3+]
inchi:
InChI=1/C10H28O6SSi3.C3H9N/c1-18(2,3)15-20(7,16-19(4,5)6)10-8-9-14-17(11,12)13;1-3(2)4/h8-10H2,1-7H3,(H,11,12,13);3H,4H2,1-2H3


name: 1-ethyl-2,3,3-trimethyl-5-(phenylsulphonyl)-3H-indolium iodide
cas: 55203-51-5
dtxsid: DTXSID70886131
formula: C19H22NO2S
inchikey: OQJOGLZCCHZCOU-UHFFFAOYSA-M
norman_susdat_id: NS00059217
pubchem_cid: 108683
smiles: [I-].O=S(=O)(C=1C=CC=CC1)C=2C=CC3=C(C2)C(C(=[N+]3CC)C)(C)C
inchi:
InChI=1/C19H22NO2S.HI/c1-5-20-14(2)19(3,4)17-13-16(11-12-18(17)20)23(21,22)15-9-7-6-8-10-15;/h6-13H,5H2,1-4H3;1H/q+1;/p-1


name: 2-Butanone, 3-methyl-, [4-(phenylsulfonyl)phenyl]hydrazone
cas: 55203-60-6
chemspiderid: 97383
dtxsid: DTXSID4069004
formula: C17H20N2O2S1
inchikey: YNWHKQATCFUTIK-UHFFFAOYSA-N
norman_susdat_id: NS00033260
pubchem_cid: 108319
smiles: CC(C)/C(=N/Nc1ccc(cc1)S(=O)(=O)c1ccccc1)/C
inchi:
InChI=1S/C17H20N2O2S/c1-13(2)14(3)18-19-15-9-11-17(12-10-15)22(20,21)16-7-5-4-6-8-16/h4-13,19H,1-3H3/b18-14+


name: Acetaldehyde, [1-ethyl-1,3-dihydro-3,3-dimethyl-5-(phenylsulfonyl)-2H-indol-2-ylidene]-
cas: 55203-66-2
chemspiderid: 97384
dtxsid: DTXSID9069005
formula: C20H21N1O3S1
inchikey: LJIRAJMFCLSDGJ-UHFFFAOYSA-N
norman_susdat_id: NS00033261
pubchem_cid: 108320
smiles: CCN1c2c(cc(cc2)S(=O)(=O)c2ccccc2)C(C)(C)/C/1=C/C=O
inchi:
InChI=1S/C20H21NO3S/c1-4-21-18-11-10-16(25(23,24)15-8-6-5-7-9-15)14-17(18)20(2,3)19(21)12-13-22/h5-14H,4H2,1-3H3/b19-12-


cas: 55203-76-4
chemspiderid: 97385
dtxsid: DTXSID4069006
formula: C29H26N2O4S1
inchikey: VTOYKNCNUVPKGD-UHFFFAOYSA-N
norman_susdat_id: NS00033262
pubchem_cid: 108321
smiles: CCN1c2c(cc(cc2)S(=O)(=O)c2ccccc2)C(C)(C)/C/1=C/C=C1/C(=O)ON=C1c1ccccc1
name:
5(4H)-Isoxazolone, 4-[[1-ethyl-1,3-dihydro-3,3-dimethyl-5-(phenylsulfonyl)-2H-indol-2-ylidene]ethylidene]-3-phenyl-

inchi:
InChI=1S/C29H26N2O4S/c1-4-31-25-17-15-22(36(33,34)21-13-9-6-10-14-21)19-24(25)29(2,3)26(31)18-16-23-27(30-35-28(23)32)20-11-7-5-8-12-20/h5-19H,4H2,1-3H3/b23-16+,26-18-


name: Tetrabromobisphenol A bisacrylate
cas: 55205-38-4
chemspiderid: 55930
formula: C21H16Br4O4
inchikey: VSVDQVJQWXJJSS-UHFFFAOYSA-N
norman_susdat_id: NS00005140
pubchem_cid: 62093
smiles: CC(C)(c1cc(Br)c(OC(=O)C=C)c(Br)c1)c1cc(Br)c(OC(=O)C=C)c(Br)c1
inchi:
InChI=1S/C21H16Br4O4/c1-5-17(26)28-19-13(22)7-11(8-14(19)23)21(3,4)12-9-15(24)20(16(25)10-12)29-18(27)6-2/h5-10H,1-2H2,3-4H3


name: C.I. Pigment Red 179
cas: 5521-31-3
chemspiderid: 71958
dtxsid: DTXSID9029273
formula: C26H14N2O4
inchikey: PJQYNUFEEZFYIS-UHFFFAOYSA-N
norman_susdat_id: NS00002656
pubchem_cid: 79657
smiles: Cn1c(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c1=O)c46)c(=O)n(C)c5=O
inchi:
InChI=1S/C26H14N2O4/c1-27-23(29)15-7-3-11-13-5-9-17-22-18(26(32)28(2)25(17)31)10-6-14(20(13)22)12-4-8-16(24(27)30)21(15)19(11)12/h3-10H,1-2H3


name: Triadimenol
cas: 55219-65-3
chebiid: CHEBI:9666
chemspiderid: 37749
dtxsid: DTXSID0032493
formula: C14H18Cl1N3O2
inchikey: BAZVSMNPJJMILC-UHFFFAOYSA-N
norman_susdat_id: NS00003904
pubchem_cid: 41368
smiles: CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1
eea_notation: CAS_55219-65-3
inchi:
InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3


name: Coproporphyrin III tetramethyl ester
cas: 5522-63-4
chemspiderid: 10229524
dtxsid: DTXSID0063943
formula: C40H46N4O8
inchikey: MVHPHWXMJJZYNL-UHFFFAOYSA-N
norman_susdat_id: NS00014802
pubchem_cid: 111075
inchi:
InChI=1S/C40H46N4O8/c1-21-25(9-13-37(45)49-5)33-18-31-23(3)26(10-14-38(46)50-6)34(43-31)19-32-24(4)28(12-16-40(48)52-8)36(44-32)20-35-27(11-15-39(47)51-7)22(2)30(42-35)17-29(21)41-33/h17-20,42,44H,9-16H2,1-8H3

smiles:
CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)OC)<br>C)CCC(=O)OC)C)CCC(=O)OC)CCC(=O)OC


name: Dimethyl 3,8,13,17-tetramethyl-7,12-divinyl-21H,23H-porphine-2,18-dipropionate
cas: 5522-66-7
dtxsid: DTXSID40889376
formula: C36H44N4O4
inchikey: LNHWDZJKFKJWRD-UHFFFAOYSA-N
norman_susdat_id: NS00044191
pubchem_cid: NA
smiles: O=C(OC)CCC=1C2=NC(=CC3=NC(=CC4=NC(=CC5=NC(=C2)C(=C5C)CCC(=O)OC)C(=C4C=C)C)C(=C3C=C)C)C1C
inchi:
InChI=1/C36H36N4O4/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27/h9-10,15-18H,1-2,11-14H2,3-8H3


name: A-443654
cas: 552325-16-3
chebiid: CHEBI:91351
dtxsid: DTXSID20436347
formula: C24H23N5O
inchikey: YWTBGJGMTBHQTM-IBGZPJMESA-N
norman_susdat_id: NS00071420
pubchem_cid: 10172943
smiles: Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12
inchi:
InChI=1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1


name: A-674563
cas: 552325-73-2
dtxsid: DTXSID10462115
formula: C22H22N4O
inchikey: BPNUQXPIQBZCMR-IBGZPJMESA-N
norman_susdat_id: NS00071495
pubchem_cid: 11314340
smiles: Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
inchi:
InChI=1S/C22H22N4O/c1-15-21-11-17(7-8-22(21)26-25-15)18-10-20(13-24-12-18)27-14-19(23)9-16-5-3-2-4-6-16/h2-8,10-13,19H,9,14,23H2,1H3,(H,25,26)/t19-/m0/s1


name: Propentofylline
cas: 55242-55-2
chebiid: CHEBI:32061
chemspiderid: 4769
dtxsid: DTXSID4045189
formula: C15H22N4O3
inchikey: RBQOQRRFDPXAGN-UHFFFAOYSA-N
norman_susdat_id: NS00015462
pubchem_cid: 4938
smiles: CCCN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCC(=O)C
inchi:
InChI=1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3


name: (4,4-Dimethyl-2,5-dioxo-1,3-imidazolidinediyl)di-2,1-ethanediyl 3-mercaptopropionate
cas: 55250-78-7
chemspiderid: 97731
dtxsid: DTXSID9069007
formula: C15H24N2O6S2
inchikey: LJOCSZWVBPUWHF-UHFFFAOYSA-N
norman_susdat_id: NS00033271
pubchem_cid: 108689
smiles: CC1(C)N(CCOC(=O)CCS)C(=O)N(CCOC(=O)CCS)C1=O
inchi:
InChI=1S/C15H24N2O6S2/c1-15(2)13(20)16(5-7-22-11(18)3-9-24)14(21)17(15)6-8-23-12(19)4-10-25/h24-25H,3-10H2,1-2H3


name: O'-anilino-6'-(cyclohexylmethylamino)-3'-methylspiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one
cas: 55250-84-5
formula: C34H32N2O3
inchikey: CEGHCPGGKKWOKF-UHFFFAOYSA-N
norman_susdat_id: NS00059218
pubchem_cid: 108327
smiles: O=C1OC2(C3=CC=C(C=C3OC=4C=C(C(=CC42)NC=5C=CC=CC5)C)N(C)C6CCCCC6)C=7C=CC=CC17
inchi:
InChI=1/C34H32N2O3/c1-22-19-31-29(21-30(22)35-23-11-5-3-6-12-23)34(27-16-10-9-15-26(27)33(37)39-34)28-18-17-25(20-32(28)38-31)36(2)24-13-7-4-8-14-24/h3,5-6,9-12,15-21,24,35H,4,7-8,13-14H2,1-2H3


name: 2-((4,6-Bis(allyloxy)-1,3,5-triazin-2-yl)amino)ethanol
cas: 55250-85-6
chemspiderid: 4955546
dtxsid: DTXSID90203760
formula: C11H16N4O3
inchikey: ANNMVJZJFWYKHV-UHFFFAOYSA-N
norman_susdat_id: NS00033272
pubchem_cid: 6453153
smiles: OCCNc1nc(OCC=C)nc(OCC=C)n1
inchi:
InChI=1S/C11H16N4O3/c1-3-7-17-10-13-9(12-5-6-16)14-11(15-10)18-8-4-2/h3-4,16H,1-2,5-8H2,(H,12,13,14,15)


name: Acetamide, N-[2-[(2-cyano-6-iodo-4-nitrophenyl)azo]-5-(diethylamino)phenyl]-
cas: 55252-53-4
chemspiderid: 97732
dtxsid: DTXSID4069008
formula: C19H19I1N6O3
inchikey: ZFMQRWQCUFFDIS-UHFFFAOYSA-N
norman_susdat_id: NS00033273
pubchem_cid: 108690
smiles: CCN(CC)c1cc(NC(=O)C)c(cc1)N=Nc1c(I)cc(cc1C#N)[N+](=O)[O-]
inchi:
InChI=1S/C19H19IN6O3/c1-4-25(5-2)14-6-7-17(18(10-14)22-12(3)27)23-24-19-13(11-21)8-15(26(28)29)9-16(19)20/h6-10H,4-5H2,1-3H3,(H,22,27)/b24-23+


name: 2,2'-Methylenebis(4-tert-butyl-6-cyclohexylphenol)
cas: 55252-55-6
chemspiderid: 4955547
dtxsid: DTXSID10203762
formula: C33H48O2
inchikey: YUPWBJDKWZQHOU-UHFFFAOYSA-N
norman_susdat_id: NS00033274
pubchem_cid: 6453154
smiles: CC(C)(C)c1cc(C2CCCCC2)c(O)c(Cc2cc(cc(C3CCCCC3)c2O)C(C)(C)C)c1
inchi:
InChI=1S/C33H48O2/c1-32(2,3)26-18-24(30(34)28(20-26)22-13-9-7-10-14-22)17-25-19-27(33(4,5)6)21-29(31(25)35)23-15-11-8-12-16-23/h18-23,34-35H,7-17H2,1-6H3


name: Silybin sodium hemisuccinate
cas: 55254-34-7
chemspiderid: 132832
dtxsid: DTXSID30203764
formula: C33H30O16
inchikey: YIDLJQVKFQDISS-DSGKQNAUSA-L
norman_susdat_id: NS00033275
pubchem_cid: 101869939
inchi:
InChI=1S/C33H30O16/c1-44-21-10-15(2-4-18(21)35)31-24(14-45-27(41)8-6-25(37)38)46-20-5-3-16(11-22(20)47-31)32-33(49-28(42)9-7-26(39)40)30(43)29-19(36)12-17(34)13-23(29)48-32/h2-5,10-13,24,31-36H,6-9,14H2,1H3,(H,37,38)(H,39,40)/t24-,31+,32-,33+/m1/s1

smiles:
[Na+].[Na+].COc1c(O)ccc(c1)[C@H]1Oc2c(O[C@@H]1COC(=O)CCC(=O)[O-])ccc(c2)[C@H]1Oc2c(c(O)cc(O)c2)C(=O)[C@@H]1OC(=O)CCC(=O)[O-]


name: Distearyl lauroyl glutamate
cas: 55258-21-4
chemspiderid: 57492976
dtxsid: DTXSID00203771
formula: C53H103N1O5
inchikey: ATCSZWDSMPHYLD-UHFFFAOYSA-N
norman_susdat_id: NS00007615
pubchem_cid: 76055543
smiles: CCCCCCCCCCCCCCCCCCOC(=O)CCC(NC(=O)CCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCC
inchi:
InChI=1S/C53H103NO5/c1-4-7-10-13-16-19-21-23-25-27-29-31-34-37-40-43-48-58-52(56)47-46-50(54-51(55)45-42-39-36-33-18-15-12-9-6-3)53(57)59-49-44-41-38-35-32-30-28-26-24-22-20-17-14-11-8-5-2/h50H,4-49H2,1-3H3,(H,54,55)


name: hexadecanoic acid, 2,3-bis(acetyloxy)propyl ester
cas: 55268-70-7
dtxsid: DTXSID40880888
formula: C23H42O6
inchikey: CIUYPOUJRYWLDF-UHFFFAOYSA-N
norman_susdat_id: NS00095998
smiles: CCCCCCCCCCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O
inchi:
InChI=1/C23H42O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)28-19-22(29-21(3)25)18-27-20(2)24/h22H,4-19H2,1-3H3


name: Praziquantel
cas: 55268-74-1
chebiid: CHEBI:91583
chemspiderid: 4722
dtxsid: DTXSID9021182
formula: C19H24N2O2
inchikey: FSVJFNAIGNNGKK-UHFFFAOYSA-N
norman_susdat_id: NS00010534
pubchem_cid: 4891
smiles: C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2
inchi:
InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2


name: Cefuroxime
cas: 55268-75-2
chemspiderid: 4514699
dtxsid: DTXSID5022774
formula: C16H16N4O8S1
inchikey: JFPVXVDWJQMJEE-SWWZKJRFSA-N
norman_susdat_id: NS00008662
pubchem_cid: 5361202
smiles: CON=C(C(=O)N[C@H]1[C@H]2SCC(COC(N)=O)=C(N2C1=O)C(O)=O)c1ccco1
inchi:
InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9+/t10-,14-/m1/s1


name: ID 690
cas: 5527-71-9
chemspiderid: 460363
dtxsid: DTXSID60203777
formula: C16H12Cl1N3O3
inchikey: AZVBJJDUDXZLTM-UHFFFAOYSA-N
norman_susdat_id: NS00006485
pubchem_cid: 528222
smiles: CN1c2ccc(cc2C(=NCC1=O)c1ccccc1Cl)[N+]([O-])=O
inchi:
InChI=1S/C16H12ClN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3


name: 3-[[4-[(2,6-dibromo-4-nitrophenyl)azo]phenyl]ethylamino]propiononitrile
cas: 55281-26-0
formula: C17H15Br2N5O2
inchikey: MWMJPPMTXZJLIK-UHFFFAOYSA-N
norman_susdat_id: NS00089331
smiles: Brc2cc(cc(Br)c2N=Nc1ccc(cc1)N(CC)CCC#N)[N+]([O-])=O
inchi:
InChI=1/C17H15Br2N5O2/c1-2-23(9-3-8-20)13-6-4-12(5-7-13)21-22-17-15(18)10-14(24(25)26)11-16(17)19/h4-7,10-11H,2-3,9H2,1H3


name: 11-Pentan-3-ylhenicosane
cas: 55282-11-6
dtxsid: DTXSID40303360
formula: C26H54
inchikey: YAOSHAWMYFELSJ-UHFFFAOYSA-N
norman_susdat_id: NS00096029
smiles: CCCCCCCCCCC(CCCCCCCCCC)C(CC)CC
inchi:
InChI=1S/C26H54/c1-5-9-11-13-15-17-19-21-23-26(25(7-3)8-4)24-22-20-18-16-14-12-10-6-2/h25-26H,5-24H2,1-4H3


name: Ethalfluralin
cas: 55283-68-6
chebiid: CHEBI:81988
chemspiderid: 37761
dtxsid: DTXSID8032386
formula: C13H14F3N3O4
inchikey: PTFJIKYUEPWBMS-UHFFFAOYSA-N
norman_susdat_id: NS00015679
pubchem_cid: 41381
smiles: CCN(CC(=C)C)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
inchi:
InChI=1S/C13H14F3N3O4/c1-4-17(7-8(2)3)12-10(18(20)21)5-9(13(14,15)16)6-11(12)19(22)23/h5-6H,2,4,7H2,1,3H3


name: Resolvin e1
cas: 552830-51-0
chebiid: CHEBI:81559
formula: C20H30O5
inchikey: AOPOCGPBAIARAV-OTBJXLELSA-N
norman_susdat_id: NS00072772
pubchem_cid: 10473088
smiles: CC[C@@H](O)/C=C/C=CC[C@@H](O)/C=C/C=C/C=C[C@@H](O)CCCC(=O)O
inchi:
InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18+,19-/m1/s1


name: Carbosulfan
cas: 55285-14-8
chebiid: CHEBI:38476
chemspiderid: 37764
dtxsid: DTXSID5023950
formula: C20H32N2O3S1
inchikey: JLQUFIHWVLZVTJ-UHFFFAOYSA-N
norman_susdat_id: NS00008805
pubchem_cid: 41384
smiles: CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12
inchi:
InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3


