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AHE
AHE
Name:2-AMINO-4-[1-CARBOXYMETHYL-CARBAMOYL)-2-HYDROXYMETHYLSULFANYL-ETHYLCARBAMOYL]-BUTYRIC ACID
Formula:C11 H19 N3 O7 S
SMILES:O=C(NC(C(=O)NCC(=O)O)CSCO)CCC(C(=O)O)N
InChi:InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1
Synonyms:S-HYDROXYMETHYL GLUTATHIONE
Definition date:2002-08-27
Last modified:2021-03-01
Identifier:L-gamma-glutamyl-S-(hydroxymethyl)-L-cysteinylglycine
VOG
VOG
Name:(1S,2S,3R,4S,5S)-5-[(1,3-dihydroxypropan-2-yl)amino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
Formula:C10 H21 N O7
SMILES:C1(CC(C(C(C1O)O)O)NC(CO)CO)(O)CO
InChi:InChI=1S/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2/t6-,7-,8+,9-,10-/m0/s1
Synonyms:voglibose
Definition date:2018-01-30
Last modified:2021-03-01
Release date:2018-02-28
Identifier:(1S,2S,3R,4S,5S)-5-[(1,3-dihydroxypropan-2-yl)amino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
AI7
AI7
Name:3-(heptyloxy)benzoic acid
Formula:C14 H20 O3
SMILES:O=C(O)c1cc(OCCCCCCC)ccc1
InChi:InChI=1S/C14H20O3/c1-2-3-4-5-6-10-17-13-9-7-8-12(11-13)14(15)16/h7-9,11H,2-6,10H2,1H3,(H,15,16)
Synonyms:3-heptyloxybenzoate
Definition date:2006-12-07
Last modified:2021-03-01
Identifier:3-(heptyloxy)benzoic acid
AIT
AIT
Name:(2S,3R)-3-(4-HYDROXYPHENYL)-2-(4-{[(2R)-2-PYRROLIDIN-1-YLPROPYL]OXY}PHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL
Formula:C27 H29 N O4 S
SMILES:O2c5c(SC(c1ccc(O)cc1)C2c4ccc(OCC(N3CCCC3)C)cc4)cc(O)cc5
InChi:InChI=1S/C27H29NO4S/c1-18(28-14-2-3-15-28)17-31-23-11-6-19(7-12-23)26-27(20-4-8-21(29)9-5-20)33-25-16-22(30)10-13-24(25)32-26/h4-13,16,18,26-27,29-30H,2-3,14-15,17H2,1H3/t18-,26+,27-/m1/s1
Synonyms:COMPOUND 19
Definition date:2004-10-12
Last modified:2021-03-01
Identifier:(2S,3R)-3-(4-hydroxyphenyl)-2-(4-{[(2R)-2-pyrrolidin-1-ylpropyl]oxy}phenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
AIU
AIU
Name:(2S,3R)-2-(4-{2-[(3S,4S)-3,4-DIMETHYLPYRROLIDIN-1-YL]ETHOXY}PHENYL)-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL
Formula:C28 H31 N O4 S
SMILES:O2c5c(SC(c1ccc(O)cc1)C2c4ccc(OCCN3CC(C)C(C)C3)cc4)cc(O)cc5
InChi:InChI=1S/C28H31NO4S/c1-18-16-29(17-19(18)2)13-14-32-24-10-5-20(6-11-24)27-28(21-3-7-22(30)8-4-21)34-26-15-23(31)9-12-25(26)33-27/h3-12,15,18-19,27-28,30-31H,13-14,16-17H2,1-2H3/t18-,19-,27+,28-/m1/s1
Synonyms:COMPOUND 16
Definition date:2004-10-13
Last modified:2021-03-01
Identifier:(2S,3R)-2-(4-{2-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]ethoxy}phenyl)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
VPD
VPD
Name:6-chloro-N-cyclopentyl-1-{5-O-[(2R)-1-hydroxy-3-methoxy-2-phosphonopropan-2-yl]-beta-D-ribofuranosyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:C19 H29 Cl N5 O9 P
SMILES:C(CO)(OCC1C(C(C(O1)n4c2c(c(nc(Cl)n2)NC3CCCC3)cn4)O)O)(COC)P(=O)(O)O
InChi:InChI=1S/C19H29ClN5O9P/c1-32-9-19(8-26,35(29,30)31)33-7-12-13(27)14(28)17(34-12)25-16-11(6-21-25)15(23-18(20)24-16)22-10-4-2-3-5-10/h6,10,12-14,17,26-28H,2-5,7-9H2,1H3,(H,22,23,24)(H2,29,30,31)/t12-,13-,14-,17-,19-/m1/s1
Synonyms:OP-0105244
Definition date:2020-08-31
Last modified:2021-03-01
Release date:2020-09-23
Identifier:6-chloro-N-cyclopentyl-1-{5-O-[(2R)-1-hydroxy-3-methoxy-2-phosphonopropan-2-yl]-beta-D-ribofuranosyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
VPP
VPP
Name:(2S,4S)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Formula:C23 H29 N5 O8 S
SMILES:O=C(NC(C(=O)O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)NC(=O)N3C(=O)C(=O)N(CC)CC3
InChi:InChI=1S/C23H29N5O8S/c1-4-27-10-11-28(19(31)18(27)30)22(36)25-13(12-8-6-5-7-9-12)16(29)24-14(20(32)33)17-26-15(21(34)35)23(2,3)37-17/h5-9,13-15,17,26H,4,10-11H2,1-3H3,(H,24,29)(H,25,36)(H,32,33)(H,34,35)/t13-,14+,15+,17+/m1/s1
Synonyms:(5S)-Penicilloic Acid
Definition date:2013-07-18
Last modified:2021-03-01
Release date:2013-11-06
Identifier:(2S,4S)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
VPU
VPU
Name:[[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(pentanoylamino)oxan-2-ylidene]amino] N-phenylcarbamate
Formula:C18 H25 N3 O7
SMILES:O=C(ON=C1/OC(CO)C(O)C(O)C1NC(=O)CCCC)Nc2ccccc2
InChi:InChI=1S/C18H25N3O7/c1-2-3-9-13(23)20-14-16(25)15(24)12(10-22)27-17(14)21-28-18(26)19-11-7-5-4-6-8-11/h4-8,12,14-16,22,24-25H,2-3,9-10H2,1H3,(H,19,26)(H,20,23)/b21-17-/t12-,14-,15-,16-/m1/s1
Synonyms:N-Valeryl-PUGNAc
Definition date:2009-04-15
Last modified:2021-03-01
Identifier:N-[(2Z,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(phenylcarbamoyl)oxy]imino}tetrahydro-2H-pyran-3-yl]pentanamide (non-preferred name)
AJU
AJU
Name:2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine-18-carboxylic acid
Formula:C17 H24 O8
SMILES:O=C(O)c1ccc2c(c1)OCCOCCOCCOCCOCCO2
InChi:InChI=1S/C17H24O8/c18-17(19)14-1-2-15-16(13-14)25-12-10-23-8-6-21-4-3-20-5-7-22-9-11-24-15/h1-2,13H,3-12H2,(H,18,19)
Synonyms:4'-Carboxybenzo-18-crown 6-Ether
Definition date:2018-11-07
Last modified:2021-03-01
Release date:2019-03-13
Identifier:2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine-18-carboxylic acid
AKV
AKV
Name:{3-[(1R,3S)-1,3-DIHYDROXYPENTYL]-4,5,9,10-TETRAHYDROXY-2-ANTHRYL}ACETATE
Formula:C22 H22 O8
SMILES:O=C2c1cccc(O)c1C(=O)c3c2cc(c(c3O)C(O)CC(O)CC)CC(=O)OC
InChi:InChI=1S/C22H22O8/c1-3-11(23)9-15(25)17-10(8-16(26)30-2)7-13-19(21(17)28)22(29)18-12(20(13)27)5-4-6-14(18)24/h4-7,11,15,23-25,28H,3,8-9H2,1-2H3/t11-,15+/m0/s1
Synonyms:DERIVATIVE OF AKLANONIC ACID METHYL ESTER (AAME)
Definition date:2006-02-07
Last modified:2021-03-01
Identifier:methyl {3-[(1R,3S)-1,3-dihydroxypentyl]-4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl}acetate
AL2
AL2
Name:3,4-DIHYDRO-4-HYDROXY-2-(4-METHOXYPHENYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE
Formula:C13 H14 N2 O6 S3
SMILES:O=S(=O)(c1sc3c(c1)C(O)CN(c2ccc(OC)cc2)S3(=O)=O)N
InChi:InChI=1S/C13H14N2O6S3/c1-21-9-4-2-8(3-5-9)15-7-11(16)10-6-12(23(14,17)18)22-13(10)24(15,19)20/h2-6,11,16H,7H2,1H3,(H2,14,17,18)/t11-/m0/s1
Synonyms:AL5424
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:(4R)-4-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
AL3
AL3
Name:3,4-DIHYDRO-4-HYDROXY-2-(2-THIENYMETHYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE
Formula:C11 H12 N2 O5 S4
SMILES:O=S(=O)(c1sc3c(c1)C(O)CN(Cc2sccc2)S3(=O)=O)N
InChi:InChI=1S/C11H12N2O5S4/c12-21(15,16)10-4-8-9(14)6-13(5-7-2-1-3-19-7)22(17,18)11(8)20-10/h1-4,9,14H,5-6H2,(H2,12,15,16)/t9-/m0/s1
Synonyms:AL5300
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:(4R)-4-hydroxy-2-(thiophen-2-ylmethyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
AL4
AL4
Name:(R)-4-ETHYLAMINO-3,4-DIHYDRO-2-(2-METHOYLETHYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE
Formula:C11 H19 N3 O5 S3
SMILES:O=S(=O)(c1sc2c(c1)C(NCC)CN(CCOC)S2(=O)=O)N
InChi:InChI=1S/C11H19N3O5S3/c1-3-13-9-7-14(4-5-19-2)22(17,18)11-8(9)6-10(20-11)21(12,15)16/h6,9,13H,3-5,7H2,1-2H3,(H2,12,15,16)/t9-/m0/s1
Synonyms:AL4623
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:(4R)-4-(ethylamino)-2-(2-methoxyethyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
AL6
AL6
Name:2-(3-METHOXYPHENYL)-2H-THIENO-[3,2-E]-1,2-THIAZINE-6-SULFINAMIDE-1,1-DIOXIDE
Formula:C13 H12 N2 O5 S3
SMILES:O=S(=O)(c1sc3c(c1)C=CN(c2cccc(OC)c2)S3(=O)=O)N
InChi:InChI=1S/C13H12N2O5S3/c1-20-11-4-2-3-10(8-11)15-6-5-9-7-12(22(14,16)17)21-13(9)23(15,18)19/h2-8H,1H3,(H2,14,16,17)
Synonyms:AL6528
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:2-(3-methoxyphenyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
AM1
AM1
Name:(S)-2-AMINO-3-(3-CARBOXY-5-METHYLISOXAZOL-4-YL)PROPIONIC ACID
Formula:C8 H10 N2 O5
SMILES:O=C(O)c1noc(c1CC(C(=O)O)N)C
InChi:InChI=1S/C8H10N2O5/c1-3-4(2-5(9)7(11)12)6(8(13)14)10-15-3/h5H,2,9H2,1H3,(H,11,12)(H,13,14)
Synonyms:ACPA
Definition date:2002-07-11
Last modified:2021-03-01
Identifier:4-(2-amino-2-carboxyethyl)-5-methylisoxazole-3-carboxylic acid
O2Y
O2Y
Name:3-[(carboxymethyl)sulfanyl]pyridine-2-carboxylic acid
Formula:C8 H7 N O4 S
SMILES:O=C(CSc1c(nccc1)C(=O)O)O
InChi:InChI=1S/C8H7NO4S/c10-6(11)4-14-5-2-1-3-9-7(5)8(12)13/h1-3H,4H2,(H,10,11)(H,12,13)
Synonyms:3-(carboxymethylthio)picolinic acid
Definition date:2019-06-05
Last modified:2021-03-01
Release date:2019-09-18
Identifier:3-[(carboxymethyl)sulfanyl]pyridine-2-carboxylic acid
OAL
OAL
Name:(1,8-DIHYDROXY-9,10-DIOXO-9,10-DIHYDRO-ANTHRACEN-2-YL)-ACETIC ACID
Formula:C16 H10 O6
SMILES:O=C2c1cccc(O)c1C(=O)c3c2ccc(c3O)CC(=O)O
InChi:InChI=1S/C16H10O6/c17-10-3-1-2-8-12(10)16(22)13-9(15(8)21)5-4-7(14(13)20)6-11(18)19/h1-5,17,20H,6H2,(H,18,19)
Synonyms:OXIDIZED ACETYL DITHRANOL
Definition date:2002-12-12
Last modified:2021-03-01
Identifier:(1,8-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)acetic acid
OAN
OAN
Name:O-(2-ACETAMIDO-2-DEOXY D-GLUCOPYRANOSYLIDENE) AMINO-N-PHENYLCARBAMATE
Formula:C15 H19 N3 O7
SMILES:O=C(ON=C1/OC(CO)C(O)C(O)C1NC(=O)C)Nc2ccccc2
InChi:InChI=1S/C15H19N3O7/c1-8(20)16-11-13(22)12(21)10(7-19)24-14(11)18-25-15(23)17-9-5-3-2-4-6-9/h2-6,10-13,19,21-22H,7H2,1H3,(H,16,20)(H,17,23)/b18-14-/t10-,11-,12-,13-/m1/s1
Synonyms:PUGNAc
Definition date:2006-01-05
Last modified:2021-03-01
Identifier:N-[(2Z,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(phenylcarbamoyl)oxy]imino}tetrahydro-2H-pyran-3-yl]acetamide (non-preferred name)
OBE
OBE
Name:3-(3-HYDROXY-BENZOYLOXY)-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID
Formula:C16 H19 N O5
SMILES:[O-]C(=O)C3C1[NH+](C)C(CC1)CC3OC(=O)c2cccc(O)c2
InChi:InChI=1S/C16H19NO5/c1-17-10-5-6-12(17)14(15(19)20)13(8-10)22-16(21)9-3-2-4-11(18)7-9/h2-4,7,10,12-14,18H,5-6,8H2,1H3,(H,19,20)/t10-,12+,13-,14+/m0/s1
Synonyms:META-OXYBENZOYLECGONINE
Definition date:2003-11-20
Last modified:2021-03-01
Identifier:(1R,2R,3S,5S,8S)-3-{[(3-hydroxyphenyl)carbonyl]oxy}-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate
OBG
OBG
Name:6-(benzyloxy)-9H-purin-2-amine
Formula:C12 H11 N5 O
SMILES:Nc1nc2[nH]cnc2c(OCc3ccccc3)n1
InChi:InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)
Synonyms:o6-benzylguanine
Definition date:2010-01-06
Last modified:2021-03-01
Identifier:6-phenylmethoxy-9H-purin-2-amine
OBP
OBP
Name:2'-HYDROXY-1,1'-BIPHENYL-2-SULFINIC ACID
Formula:C12 H10 O3 S
SMILES:O=S(O)c2c(c1ccccc1O)cccc2
InChi:InChI=1S/C12H10O3S/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)16(14)15/h1-8,13H,(H,14,15)
Synonyms:2'-HYDROXYBIPHENYL-2-SULFINIC ACID
Definition date:2004-10-15
Last modified:2021-03-01
Identifier:2'-hydroxybiphenyl-2-sulfinic acid
OE5
OE5
Name:5-azanyl-~{N}-[[4-[[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
Formula:C32 H33 N7 O2
SMILES:Cc1ccc(cc1)n2nc(cc2NC(=O)c3ccc(CNC(=O)c4cnn(c4N)c5ccccc5)cc3)C(C)(C)C
InChi:InChI=1S/C32H33N7O2/c1-21-10-16-25(17-11-21)38-28(18-27(37-38)32(2,3)4)36-30(40)23-14-12-22(13-15-23)19-34-31(41)26-20-35-39(29(26)33)24-8-6-5-7-9-24/h5-18,20H,19,33H2,1-4H3,(H,34,41)(H,36,40)
Synonyms:MCP-81
Definition date:2020-02-28
Last modified:2021-03-01
Release date:2020-03-11
Identifier:5-azanyl-~{N}-[[4-[[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
OE8
OE8
Name:5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[(4-fluorophenyl)amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
Formula:C34 H37 F N6 O3
SMILES:Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[CH](CCC3CCCCC3)C(=O)Nc4ccc(F)cc4)c5ccccc5
InChi:InChI=1S/C34H37FN6O3/c35-26-16-18-27(19-17-26)39-34(44)30(20-13-23-7-3-1-4-8-23)40-32(42)25-14-11-24(12-15-25)21-37-33(43)29-22-38-41(31(29)36)28-9-5-2-6-10-28/h2,5-6,9-12,14-19,22-23,30H,1,3-4,7-8,13,20-21,36H2,(H,37,43)(H,39,44)(H,40,42)/t30-/m0/s1
Synonyms:SR348
Definition date:2020-02-28
Last modified:2021-03-01
Release date:2020-03-11
Identifier:5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[(4-fluorophenyl)amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
OEB
OEB
Name:5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
Formula:C34 H39 N7 O3
SMILES:Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[CH](CCC3CCCCC3)C(=O)NCc4ccncc4)c5ccccc5
InChi:InChI=1S/C34H39N7O3/c35-31-29(23-39-41(31)28-9-5-2-6-10-28)33(43)37-21-25-11-14-27(15-12-25)32(42)40-30(16-13-24-7-3-1-4-8-24)34(44)38-22-26-17-19-36-20-18-26/h2,5-6,9-12,14-15,17-20,23-24,30H,1,3-4,7-8,13,16,21-22,35H2,(H,37,43)(H,38,44)(H,40,42)/t30-/m0/s1
Synonyms:SR92
Definition date:2020-02-28
Last modified:2021-03-01
Release date:2020-03-11
Identifier:5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
ANY
ANY
Name:2-METHYL-BUTYRIC ACID 3-(3-FORMYLAMINO-2-HYDROXY-BENZOYLAMINO)-8-HEPTYL-2,6-DIMETHYL-4,9-DIOXO-[1,5]DIOXONAN-7-YL ESTER
Formula:C29 H42 N2 O9
SMILES:O=CNc1cccc(c1O)C(=O)NC2C(=O)OC(C(OC(=O)C(C)CC)C(C(=O)OC2C)CCCCCCC)C
InChi:InChI=1S/C29H42N2O9/c1-6-8-9-10-11-13-21-25(40-27(35)17(3)7-2)19(5)39-29(37)23(18(4)38-28(21)36)31-26(34)20-14-12-15-22(24(20)33)30-16-32/h12,14-19,21,23,25,33H,6-11,13H2,1-5H3,(H,30,32)(H,31,34)/t17-,18-,19+,21-,23+,25+/m1/s1
Synonyms:ANTIMYCIN
Definition date:2004-06-14
Last modified:2021-03-01
Identifier:(2R,3S,6S,7R,8R)-3-({[3-(formylamino)-2-hydroxyphenyl]carbonyl}amino)-8-heptyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl (2R)-2-methylbutanoate (non-preferred name)

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