 | | IN0 | | Name: | N-{2-[TRANS-7-CHLORO-1-(2,2-DIMETHYL-PROPYL) -5-NAPHTHALEN-1-YL-2-OXO-1,2,3,5-TETRAHYDRO-BENZO[E]
[1,4]OXAZEPIN-3-YL]-ACETYL}-ASPARTIC ACID | | Formula: | C30 H31 Cl N2 O7 | | SMILES: | O=C(O)CC(C(=O)O)NC(=O)CC1OC(c2cc(Cl)ccc2N(C1=O)CC(C)(C)C)c4c3ccccc3ccc4 | | InChi: | InChI=1S/C30H31ClN2O7/c1-30(2,3)16-33-23-12-11-18(31)13-21(23)27(20-10-6-8-17-7-4-5-9-19(17)20)40-24(28(33)37)15-25(34)32-22(29(38)39)14-26(35)36/h4-13,22,24,27H,14-16H2,1-3H3,(H,32,34)(H,35,36)(H,38,39)/t22-,24+,27+/m0/s1 | | Synonyms: | CP-320473 | | Definition date: | 2000-05-24 | | Last modified: | 2020-06-17 | | Identifier: | N-{[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-L-aspartic acid |
|
 | | IN8 | | Name: | [2-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YLCARBAMOYL)-1-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER | | Formula: | C19 H18 N4 O3 S2 | | SMILES: | O=C(Nc1nnc(S)s1)CC(c2ccccc2)NC(=O)OCc3ccccc3 | | InChi: | InChI=1S/C19H18N4O3S2/c24-16(21-17-22-23-19(27)28-17)11-15(14-9-5-2-6-10-14)20-18(25)26-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,20,25)(H,23,27)(H,21,22,24)/t15-/m1/s1 | | Synonyms: | PNU-141803 | | Definition date: | 1999-07-08 | | Last modified: | 2020-06-17 | | Identifier: | benzyl {(1R)-3-oxo-1-phenyl-3-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)amino]propyl}carbamate |
|
 | | 270 | | Name: | 2H-BENZOIMIDAZOL-2-YLAMINE | | Formula: | C7 H7 N3 | | SMILES: | N1=C2C=CC=CC2=NC1N | | InChi: | InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4,7H,8H2 | | Synonyms: | ZK-800270 | | Definition date: | 1999-07-08 | | Last modified: | 2020-06-17 | | Identifier: | 2H-benzimidazol-2-amine |
|
 | | 27E | | Name: | chlordecone | | Formula: | C10 Cl10 O | | SMILES: | O=C2C1(Cl)C3(Cl)C5(Cl)C1(Cl)C4(Cl)C2(Cl)C3(Cl)C4(Cl)C5(Cl)Cl | | InChi: | InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20/t2-,3+,4-,5+,6+,7-,8+,9- | | Synonyms: | (1R,3aR,5bS,6S)-1,1a,3,3a,4,5,5,5a,5b,6-decachlorooctahydro-2H-1,3,4-(methanetriyl)cyclobuta[cd]pentalen-2-one | | Definition date: | 2013-09-05 | | Last modified: | 2020-06-17 | | Release date: | 2014-09-03 | | Identifier: | (1R,3aR,5bS,6S)-1,1a,3,3a,4,5,5,5a,5b,6-decachlorooctahydro-2H-1,3,4-(methanetriyl)cyclobuta[cd]pentalen-2-one |
|
 | | 27H | | Name: | ferutinine | | Formula: | C22 H30 O4 | | SMILES: | O=C(OC1C2C(CC=C(C)C1)(CCC2(O)C(C)C)C)c3ccc(O)cc3 | | InChi: | InChI=1S/C22H30O4/c1-14(2)22(25)12-11-21(4)10-9-15(3)13-18(19(21)22)26-20(24)16-5-7-17(23)8-6-16/h5-9,14,18-19,23,25H,10-13H2,1-4H3/t18-,19+,21-,22+/m0/s1 | | Synonyms: | (3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 4-hydroxybenzoate | | Definition date: | 2013-09-05 | | Last modified: | 2020-06-17 | | Release date: | 2014-09-03 | | Identifier: | (3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 4-hydroxybenzoate |
|
 | | 27O | | Name: | (2R)-2-(4-cyclohexylnaphthalen-1-yl)propanoic acid | | Formula: | C19 H22 O2 | | SMILES: | O=C(O)C(c2ccc(c1ccccc12)C3CCCCC3)C | | InChi: | InChI=1S/C19H22O2/c1-13(19(20)21)15-11-12-16(14-7-3-2-4-8-14)18-10-6-5-9-17(15)18/h5-6,9-14H,2-4,7-8H2,1H3,(H,20,21)/t13-/m1/s1 | | Synonyms: | (R)-Vedaprofen | | Definition date: | 2013-09-05 | | Last modified: | 2020-06-17 | | Release date: | 2013-09-18 | | Identifier: | (2R)-2-(4-cyclohexylnaphthalen-1-yl)propanoic acid |
|
 | | 28E | | Name: | (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol | | Formula: | C15 H14 O6 | | SMILES: | Oc1ccc(cc1O)C3Oc2cc(O)cc(O)c2CC3O | | InChi: | InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 | | Synonyms: | Epicatechin | | Definition date: | 2013-09-09 | | Last modified: | 2020-06-17 | | Release date: | 2013-11-27 | | Identifier: | (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol |
|
 | | IP9 | | Name: | (2R)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}propane
-1,2-diyl dioctanoate | | Formula: | C25 H50 O22 P4 | | SMILES: | O=C(OCC(OC(=O)CCCCCCC)COP(=O)(O)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)CCCCCCC | | InChi: | InChI=1S/C25H50O22P4/c1-3-5-7-9-11-13-18(26)41-15-17(43-19(27)14-12-10-8-6-4-2)16-42-51(39,40)47-22-20(28)23(44-48(30,31)32)25(46-50(36,37)38)24(21(22)29)45-49(33,34)35/h17,20-25,28-29H,3-16H2,1-2H3,(H,39,40)(H2,30,31,32)(H2,33,34,35)(H2,36,37,38)/t17-,20+,21+,22-,23+,24-,25-/m1/s1 | | Synonyms: | L-a-Phosphatidyl-D-myo-inositol 3,4,5-triphosphate, dioctanoyl | | Definition date: | 2010-07-28 | | Last modified: | 2020-06-17 | | Identifier: | (2R)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}propane-1,2-diyl dioctanoate |
|
 | | IPE | | Name: | 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE | | Formula: | C5 H12 O7 P2 | | SMILES: | O=P(OP(=O)(O)O)(OCCC(=C)C)O | | InChi: | InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8) | | Synonyms: | ISOPENTENYL PYROPHOSPHATE | | Definition date: | 2005-03-16 | | Last modified: | 2020-06-17 | | Identifier: | 3-methylbut-3-en-1-yl trihydrogen diphosphate |
|
 | | 28U | | Name: | (3R,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol | | Formula: | C15 H26 O | | SMILES: | OC(/C=C)(CC/C=C(/CC/C=C(C)C)C)C | | InChi: | InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+/t15-/m0/s1 | | Synonyms: | trans-Nerolidol | | Definition date: | 2013-09-10 | | Last modified: | 2020-06-17 | | Release date: | 2014-01-29 | | Identifier: | (3R,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol |
|
 | | 292 | | Name: | N-(3-CYCLOPROPYL-1H-PYRAZOL-5-YL)-2-(2-NAPHTHYL)ACETAMIDE | | Formula: | C18 H17 N3 O | | SMILES: | O=C(Nc1cc(nn1)C2CC2)Cc4cc3ccccc3cc4 | | InChi: | InChI=1S/C18H17N3O/c22-18(19-17-11-16(20-21-17)14-7-8-14)10-12-5-6-13-3-1-2-4-15(13)9-12/h1-6,9,11,14H,7-8,10H2,(H2,19,20,21,22) | | Synonyms: | PNU-292137 INHIBITOR | | Definition date: | 2004-05-07 | | Last modified: | 2020-06-17 | | Identifier: | N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-naphthalen-2-ylacetamide |
|
 | | 29S | | Name: | Bazedoxifene | | Formula: | C30 H34 N2 O3 | | SMILES: | Oc1ccc(cc1)c3c(c2cc(O)ccc2n3Cc5ccc(OCCN4CCCCCC4)cc5)C | | InChi: | InChI=1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3 | | Synonyms: | 1-{4-[2-(azepan-1-yl)ethoxy]benzyl}-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol | | Definition date: | 2013-09-13 | | Last modified: | 2020-06-17 | | Release date: | 2016-01-13 | | Identifier: | 1-{4-[2-(azepan-1-yl)ethoxy]benzyl}-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol |
|
 | | IQP | | Name: | 1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE | | Formula: | C14 H17 N3 O2 S | | SMILES: | O=S(=O)(c2c1ccncc1ccc2)N3C(C)CNCC3 | | InChi: | InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3/t11-/m0/s1 | | Synonyms: | H-7 | | Definition date: | 1999-07-08 | | Last modified: | 2020-06-17 | | Identifier: | 5-{[(2S)-2-methylpiperazin-1-yl]sulfonyl}isoquinoline |
|
 | | 29W | | Name: | (5-methoxy-2-{[(4-methylphenyl)sulfonyl]carbamoyl}-1H-indol-1-yl)acetic acid | | Formula: | C19 H18 N2 O6 S | | SMILES: | O=S(=O)(c1ccc(cc1)C)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O | | InChi: | InChI=1S/C19H18N2O6S/c1-12-3-6-15(7-4-12)28(25,26)20-19(24)17-10-13-9-14(27-2)5-8-16(13)21(17)11-18(22)23/h3-10H,11H2,1-2H3,(H,20,24)(H,22,23) | | Synonyms: | 2-(5-METHOXY-2-(TOSYLCARBAMOYL)-1H-INDOL-1-YL)ACETIC ACID | | Definition date: | 2013-09-16 | | Last modified: | 2020-06-17 | | Release date: | 2014-08-27 | | Identifier: | (5-methoxy-2-{[(4-methylphenyl)sulfonyl]carbamoyl}-1H-indol-1-yl)acetic acid |
|
 | | IQS | | Name: | N-[2-(METHYLAMINO)ETHYL]-5-ISOQUINOLINESULFONAMIDE | | Formula: | C12 H15 N3 O2 S | | SMILES: | O=S(=O)(c1cccc2c1ccnc2)NCCNC | | InChi: | InChI=1S/C12H15N3O2S/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12/h2-6,9,13,15H,7-8H2,1H3 | | Synonyms: | H-8 | | Definition date: | 1999-07-08 | | Last modified: | 2020-06-17 | | Identifier: | N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide |
|
 | | IRB | | Name: | (2Z,3E)-7'-bromo-3-(hydroxyimino)-2'-oxo-1,1',2',3-tetrahydro-2,3'-biindole-5-carboxylic acid | | Formula: | C17 H10 Br N3 O4 | | SMILES: | ON=C1C(Nc2ccc(cc12)C(O)=O)=C3C(=O)Nc4c(Br)cccc34 | | InChi: | InChI=1S/C17H10BrN3O4/c18-10-3-1-2-8-12(16(22)20-13(8)10)15-14(21-25)9-6-7(17(23)24)4-5-11(9)19-15/h1-6,19,25H,(H,20,22)(H,23,24)/b15-12-,21-14+ | | Synonyms: | Indirubin-3'-monoxime derivative, (2Z,3E)-7'-bromo-3-(hydroxyimino)-2'-oxo-[2,3'-biindolinylidene]-5-carboxylic acid | | Definition date: | 2009-12-01 | | Last modified: | 2020-06-17 | | Identifier: | (2Z,3E)-2-(7-bromo-2-oxo-1H-indol-3-ylidene)-3-hydroxyimino-1H-indole-5-carboxylic acid |
|
 | | IRC | | Name: | S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl
]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] (2R)-2-hydroxy-4-methyl-pentanethioate | | Formula: | C27 H46 N7 O18 P3 S | | SMILES: | O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C(O)CC(C)C | | InChi: | InChI=1S/C27H46N7O18P3S/c1-14(2)9-15(35)26(40)56-8-7-29-17(36)5-6-30-24(39)21(38)27(3,4)11-49-55(46,47)52-54(44,45)48-10-16-20(51-53(41,42)43)19(37)25(50-16)34-13-33-18-22(28)31-12-32-23(18)34/h12-16,19-21,25,35,37-38H,5-11H2,1-4H3,(H,29,36)(H,30,39)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t15-,16-,19-,20-,21+,25-/m1/s1 | | Synonyms: | (R)-2-hydroxy-4-methylpentanoyl-CoA | | Definition date: | 2010-07-28 | | Last modified: | 2020-06-17 | | Identifier: | S-{(3S,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (2R)-2-hydroxy-4-methylpentanethioate (non-preferred name) |
|
 | | IRH | | Name: | isorhamnetin | | Formula: | C16 H12 O7 | | SMILES: | COc1c(O)ccc(c1)C=3Oc2cc(O)cc(c2C(C=3O)=O)O | | InChi: | InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 | | Synonyms: | 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one | | Definition date: | 2018-08-30 | | Last modified: | 2020-06-17 | | Release date: | 2019-01-23 | | Identifier: | 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one |
|
 | | IRO | | Name: | 5-iodo-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid | | Formula: | C5 H3 I N2 O4 | | SMILES: | O=C1NC(C(=O)O)=C(I)C(=O)N1 | | InChi: | InChI=1S/C5H3IN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12) | | Synonyms: | 5-iodoorotic acid | | Definition date: | 2012-11-19 | | Last modified: | 2020-06-17 | | Release date: | 2013-11-20 | | Identifier: | 5-iodo-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
|
 | | IS2 | | Name: | [(4-ETHYLPHENYL)AMINO]CARBONYLPHOSPHONIC ACID | | Formula: | C9 H12 N O4 P | | SMILES: | CCc1ccc(NC(=O)[P](O)(O)=O)cc1 | | InChi: | InChI=1S/C9H12NO4P/c1-2-7-3-5-8(6-4-7)10-9(11)15(12,13)14/h3-6H,2H2,1H3,(H,10,11)(H2,12,13,14) | | Synonyms: | ISO24 | | Definition date: | 2003-06-20 | | Last modified: | 2020-06-17 | | Identifier: | (4-ethylphenyl)carbamoylphosphonic acid |
|
 | | 2BA | | Name: | (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino-9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8
]tetraoxadiphosphacyclododecine-3,5,10,12-tetrol 5,12-dioxide | | Formula: | C20 H24 N10 O12 P2 | | SMILES: | O=P5(OCC7OC(n1c2ncnc(N)c2nc1)C(O)C7OP(=O)(O)OCC6OC(n3c4ncnc(N)c4nc3)C(O)C6O5)O | | InChi: | InChI=1S/C20H24N10O12P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(31)13-7(39-19)1-37-43(33,34)42-14-8(2-38-44(35,36)41-13)40-20(12(14)32)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,34)(H,35,36)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 | | Synonyms: | bis-(3',5')-cyclic-dimeric-Adenosine-monophosphate | | Definition date: | 2008-01-29 | | Last modified: | 2020-06-17 | | Identifier: | (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino-9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-3,5,10,12-tetrol 5,12-dioxide |
|
 | | ISA | | Name: | 3-(4-IODO-PHENYL)-2-MERCAPTO-PROPIONIC ACID | | Formula: | C9 H9 I O2 S | | SMILES: | Ic1ccc(cc1)CC(S)C(=O)O | | InChi: | InChI=1S/C9H9IO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-4,8,13H,5H2,(H,11,12)/t8-/m0/s1 | | Synonyms: | PD150606 | | Definition date: | 1999-07-08 | | Last modified: | 2020-06-17 | | Identifier: | (2S)-3-(4-iodophenyl)-2-sulfanylpropanoic acid |
|
 | | 2BQ | | Name: | 2-hydroxysaclofen | | Formula: | C9 H12 Cl N O4 S | | SMILES: | Clc1ccc(cc1)C(O)(CN)CS(=O)(=O)O | | InChi: | InChI=1S/C9H12ClNO4S/c10-8-3-1-7(2-4-8)9(12,5-11)6-16(13,14)15/h1-4,12H,5-6,11H2,(H,13,14,15)/t9-/m0/s1 | | Synonyms: | (2S)-3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid | | Definition date: | 2013-09-19 | | Last modified: | 2020-06-17 | | Release date: | 2013-12-11 | | Identifier: | (2S)-3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid |
|
 | | 2BR | | Name: | 2-BROMOPHENOL | | Formula: | C6 H5 Br O | | SMILES: | Brc1ccccc1O | | InChi: | InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H | | Synonyms: | BROMOPHENOL | | Definition date: | 2005-08-03 | | Last modified: | 2020-06-17 | | Identifier: | 2-bromophenol |
|
 | | ISJ | | Name: | (3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid | | Formula: | C10 H10 O6 | | SMILES: | O=C(O)C1=CC(O/C(C(=O)O)=C)C(O)C=C1 | | InChi: | InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1 | | Synonyms: | Chorismic Acid | | Definition date: | 2011-08-29 | | Last modified: | 2020-06-17 | | Identifier: | (3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid |
|
