 | | VLM | | Name: | VALINYLAMINE | | Formula: | C5 H12 N2 O | | SMILES: | O=C(N)C(N)C(C)C | | InChi: | InChI=1S/C5H12N2O/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H2,7,8)/t4-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | L-valinamide |
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 | | ZG6 | | Name: | N-(3-methyl-1,2-oxazol-5-yl)acetamide | | Formula: | C6 H8 N2 O2 | | SMILES: | O=C(C)Nc1cc(C)no1 | | InChi: | InChI=1S/C6H8N2O2/c1-4-3-6(10-8-4)7-5(2)9/h3H,1-2H3,(H,7,9) | | Definition date: | 2023-06-23 | | Last modified: | 2024-09-27 | | Release date: | 2023-07-12 | | Identifier: | N-(3-methyl-1,2-oxazol-5-yl)acetamide |
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 | | N4F | | Name: | 1-(6,7-dihydro-4~{H}-[1,3]thiazolo[5,4-c]pyridin-5-yl)propan-1-one | | Formula: | C9 H12 N2 O S | | SMILES: | CCC(=O)N1CCc2ncsc2C1 | | InChi: | InChI=1S/C9H12N2OS/c1-2-9(12)11-4-3-7-8(5-11)13-6-10-7/h6H,2-5H2,1H3 | | Definition date: | 2022-08-11 | | Last modified: | 2024-09-27 | | Release date: | 2022-09-28 | | Identifier: | 1-(6,7-dihydro-4~{H}-[1,3]thiazolo[5,4-c]pyridin-5-yl)propan-1-one |
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 | | PYD | | Name: | 2,5-DIMETHYL-PYRIMIDIN-4-YLAMINE | | Formula: | C6 H9 N3 | | SMILES: | n1c(N)c(cnc1C)C | | InChi: | InChI=1S/C6H9N3/c1-4-3-8-5(2)9-6(4)7/h3H,1-2H3,(H2,7,8,9) | | Definition date: | 1999-09-13 | | Last modified: | 2024-09-27 | | Identifier: | 2,5-dimethylpyrimidin-4-amine |
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 | | L2Y | | Name: | (S)-N-[(1E)-1-(diethylamino)ethylidene]-P-methylphosphonamidic fluoride | | Formula: | C7 H16 F N2 O P | | SMILES: | CCN(CC)C(C)=NP(C)(=O)F | | InChi: | InChI=1S/C7H16FN2OP/c1-5-10(6-2)7(3)9-12(4,8)11/h5-6H2,1-4H3/b9-7+/t12-/m0/s1 | | Synonyms: | A-230 (Nerve agent) | | Definition date: | 2019-02-01 | | Last modified: | 2024-09-27 | | Release date: | 2020-07-01 | | Identifier: | (S)-N-[(1E)-1-(diethylamino)ethylidene]-P-methylphosphonamidic fluoride |
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 | | MOH | | Name: | METHANOL | | Formula: | C H4 O | | SMILES: | OC | | InChi: | InChI=1S/CH4O/c1-2/h2H,1H3 | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | methanol |
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 | | SSN | | Name: | 4-oxobutanoic acid | | Formula: | C4 H6 O3 | | SMILES: | O=CCCC(=O)O | | InChi: | InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7) | | Synonyms: | Succinic semialdehyde | | Definition date: | 2011-01-31 | | Last modified: | 2024-09-27 | | Identifier: | 4-oxobutanoic acid |
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 | | A1IBS | | Name: | ~{N}-[(2-fluorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline | | Formula: | C19 H24 F N3 | | SMILES: | CN1CCN(CC1)Cc2ccc(NCc3ccccc3F)cc2 | | InChi: | InChI=1S/C19H24FN3/c1-22-10-12-23(13-11-22)15-16-6-8-18(9-7-16)21-14-17-4-2-3-5-19(17)20/h2-9,21H,10-15H2,1H3 | | Definition date: | 2024-05-14 | | Last modified: | 2024-09-27 | | Release date: | 2024-10-02 | | Identifier: | ~{N}-[(2-fluorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline |
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 | | MA | | Name: | METHYL L-ALANINATE | | Formula: | C4 H9 N O2 | | SMILES: | O=C(OC)C(N)C | | InChi: | InChI=1S/C4H9NO2/c1-3(5)4(6)7-2/h3H,5H2,1-2H3/t3-/m0/s1 | | Definition date: | 2008-07-10 | | Last modified: | 2024-09-27 | | Identifier: | methyl L-alaninate |
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 | | 4M8 | | Name: | (2S)-2-amino-4-[(S)-hydroxy(methoxy)phosphoryl]butanoic acid | | Formula: | C5 H12 N O5 P | | SMILES: | O=P(CCC(C(O)=O)N)(O)OC | | InChi: | InChI=1S/C5H12NO5P/c1-11-12(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1 | | Definition date: | 2015-04-15 | | Last modified: | 2024-09-27 | | Release date: | 2015-06-03 | | Identifier: | (2S)-2-amino-4-[(S)-hydroxy(methoxy)phosphoryl]butanoic acid |
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 | | T8Y | | Name: | 1,1'-(piperazine-1,4-diyl)di(ethan-1-one) | | Formula: | C8 H14 N2 O2 | | SMILES: | N1(CCN(CC1)C(C)=O)C(=O)C | | InChi: | InChI=1S/C8H14N2O2/c1-7(11)9-3-5-10(6-4-9)8(2)12/h3-6H2,1-2H3 | | Definition date: | 2020-03-16 | | Last modified: | 2024-09-27 | | Release date: | 2020-03-25 | | Identifier: | 1,1'-(piperazine-1,4-diyl)di(ethan-1-one) |
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 | | 4M9 | | Name: | (4Z)-4-imino-4-[(4Z)-4-(1H-indol-3-ylmethylidene)-5-oxo-1-(2-oxoethyl)-4,5-dihydro-1H-imidazol-2-yl]butanamide | | Formula: | C18 H17 N5 O4 | | SMILES: | O=C1/C(N=C(N1CC=O)/C(CCC(=O)N)=N)=C/c2cnc3ccccc23 | | InChi: | InChI=1S/C18H17N5O4/c19-12(5-6-15(20)24)17-22-14(18(27)23(17)9-16(25)26)7-10-8-21-13-4-2-1-3-11(10)13/h1-4,7-8,19,21H,5-6,9H2,(H2,20,24)(H,25,26)/b14-7-,19-12+ | | Synonyms: | CHROMOPHORE (GLN-TRP-GLY) | | Definition date: | 2015-04-15 | | Last modified: | 2024-09-27 | | Release date: | 2015-12-23 | | Identifier: | (4Z)-4-imino-4-[(4Z)-4-(1H-indol-3-ylmethylidene)-5-oxo-1-(2-oxoethyl)-4,5-dihydro-1H-imidazol-2-yl]butanamide |
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 | | P6Z | | Name: | 3-imidazol-1-ylbenzaldehyde | | Formula: | C10 H8 N2 O | | SMILES: | O=Cc1cccc(c1)n2ccnc2 | | InChi: | InChI=1S/C10H8N2O/c13-7-9-2-1-3-10(6-9)12-5-4-11-8-12/h1-8H | | Definition date: | 2020-04-16 | | Last modified: | 2024-09-27 | | Release date: | 2020-09-23 | | Identifier: | 3-imidazol-1-ylbenzaldehyde |
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 | | 4MA | | Name: | 4-METHYLBENZOIC ACID | | Formula: | C8 H8 O2 | | SMILES: | O=C(O)c1ccc(cc1)C | | InChi: | InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10) | | Synonyms: | P-METHYLBENZOIC ACID | | Definition date: | 2006-07-26 | | Last modified: | 2024-09-27 | | Identifier: | 4-methylbenzoic acid |
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 | | QEW | | Name: | 1-[6-(6-methoxyisoquinolin-7-yl)-1,3-benzothiazol-2-yl]-3-(2-oxidanylideneethyl)urea | | Formula: | C20 H16 N4 O3 S | | SMILES: | COc1cc2ccncc2cc1c3ccc4nc(NC(=O)NCC=O)sc4c3 | | InChi: | InChI=1S/C20H16N4O3S/c1-27-17-9-12-4-5-21-11-14(12)8-15(17)13-2-3-16-18(10-13)28-20(23-16)24-19(26)22-6-7-25/h2-5,7-11H,6H2,1H3,(H2,22,23,24,26) | | Definition date: | 2022-10-26 | | Last modified: | 2024-09-27 | | Release date: | 2023-03-01 | | Identifier: | 1-[6-(6-methoxyisoquinolin-7-yl)-1,3-benzothiazol-2-yl]-3-(2-oxidanylideneethyl)urea |
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 | | ZGE | | Name: | 5-acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-3-fluoro-D-glycero-D-galacto-non-2-enonic acid | | Formula: | C12 H19 F N4 O7 | | SMILES: | O=C(C)NC1C(N/C(N)=N)C(F)=C(OC1C(O)C(CO)O)C(O)=O | | InChi: | InChI=1S/C12H19FN4O7/c1-3(19)16-7-6(17-12(14)15)5(13)9(11(22)23)24-10(7)8(21)4(20)2-18/h4,6-8,10,18,20-21H,2H2,1H3,(H,16,19)(H,22,23)(H4,14,15,17)/t4-,6+,7-,8-,10-/m1/s1 | | Synonyms: | (2R,3R,4R)-3-acetamido-4-carbamimidamido-5-fluoranyl-2-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]-3,4-dihydro-2H-pyran-6-carb
oxylic acid | | Definition date: | 2012-10-31 | | Last modified: | 2024-09-27 | | Release date: | 2013-05-01 | | Identifier: | 5-(acetylamino)-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-3-fluoro-D-glycero-D-galacto-non-2-enonic acid |
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 | | VLT | | Name: | (2E,4S)-4-amino-5-(4-hydroxyphenyl)pent-2-enoic acid | | Formula: | C11 H13 N O3 | | SMILES: | O=C(O)C=CC(N)Cc1ccc(O)cc1 | | InChi: | InChI=1S/C11H13NO3/c12-9(3-6-11(14)15)7-8-1-4-10(13)5-2-8/h1-6,9,13H,7,12H2,(H,14,15)/b6-3+/t9-/m1/s1 | | Definition date: | 2010-09-24 | | Last modified: | 2024-09-27 | | Identifier: | (2E,4S)-4-amino-5-(4-hydroxyphenyl)pent-2-enoic acid |
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 | | TN4 | | Name: | (1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl
(chloroacetyl)carbamate | | Formula: | C19 H30 Cl N O6 | | SMILES: | ClCC(=O)NC(=O)OC2CCC(O)(C(C1(OC1C/C=C(/C)C)C)C2OC)C | | InChi: | InChI=1S/C19H30ClNO6/c1-11(2)6-7-13-19(4,27-13)16-15(25-5)12(8-9-18(16,3)24)26-17(23)21-14(22)10-20/h6,12-13,15-16,24H,7-10H2,1-5H3,(H,21,22,23)/t12-,13-,15-,16+,18-,19+/m1/s1 | | Synonyms: | TNP-470 (Open form) | | Definition date: | 2003-04-24 | | Last modified: | 2024-09-27 | | Identifier: | (1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl (chloroacetyl)carbamate |
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 | | PYJ | | Name: | PHENYLETHANE | | Formula: | C8 H10 | | SMILES: | c1ccccc1CC | | InChi: | InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3 | | Definition date: | 2013-12-19 | | Last modified: | 2024-09-27 | | Release date: | 2013-12-25 | | Identifier: | ethylbenzene |
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 | | 4MC | | Name: | (Z)-N-(5-GUANIDINO-1-OXO-1-(5-PHENYL-1-(PHENYLSULFONYL)PENT-1-EN-3-YLAMINO)PENTAN-2-YL)-4-METHYLPIPERAZINE-1-CARBOXAMID
E | | Formula: | C29 H41 N7 O4 S | | SMILES: | O=C(N1CCN(C)CC1)NC(C(=O)NC(/C=C/S(=O)(=O)c2ccccc2)CCc3ccccc3)CCCNC(=[N@H])N | | InChi: | InChI=1S/C29H41N7O4S/c1-35-18-20-36(21-19-35)29(38)34-26(13-8-17-32-28(30)31)27(37)33-24(15-14-23-9-4-2-5-10-23)16-22-41(39,40)25-11-6-3-7-12-25/h2-7,9-12,16,22,24,26H,8,13-15,17-21H2,1H3,(H,33,37)(H,34,38)(H4,30,31,32)/b22-16+/t24-,26-/m0/s1 | | Synonyms: | 4-METHYL-PIPERAZINE-1-CARBOXYLIC ACID [1-(3-BENZENESULFONYL-1-PHENETHYLALLYLCARBAMOYL)-4-GUANIDINO-BUTYL]-AMIDE | | Definition date: | 2007-03-21 | | Last modified: | 2024-09-27 | | Identifier: | N~2~-[(4-methylpiperazin-1-yl)carbonyl]-N-[(1S,2E)-1-(2-phenylethyl)-3-(phenylsulfonyl)prop-2-en-1-yl]-L-argininamide |
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 | | VLU | | Name: | (1R,2S)-2-{[N-({2-[(3-chlorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | | Formula: | C24 H36 Cl N3 O8 S2 | | SMILES: | CC(C)CC(NC(=O)OCC(C)(C)Sc1cccc(Cl)c1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O | | InChi: | InChI=1S/C24H36ClN3O8S2/c1-14(2)10-18(28-23(32)36-13-24(3,4)37-17-7-5-6-16(25)12-17)21(30)27-19(22(31)38(33,34)35)11-15-8-9-26-20(15)29/h5-7,12,14-15,18-19,22,31H,8-11,13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t15-,18-,19-,22+/m0/s1 | | Definition date: | 2022-08-30 | | Last modified: | 2024-09-27 | | Release date: | 2022-09-07 | | Identifier: | (1R,2S)-2-{[N-({2-[(3-chlorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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 | | T92 | | Name: | 2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl prop-2-enoate | | Formula: | C24 H25 Cl N6 O2 | | SMILES: | CN1CCN(CC1)c2ccc(cc2)Nc4ncc(Cl)c(Nc3ccccc3OC([C@H]=C)=O)n4 | | InChi: | InChI=1S/C24H25ClN6O2/c1-3-22(32)33-21-7-5-4-6-20(21)28-23-19(25)16-26-24(29-23)27-17-8-10-18(11-9-17)31-14-12-30(2)13-15-31/h3-11,16H,1,12-15H2,2H3,(H2,26,27,28,29) | | Definition date: | 2016-04-21 | | Last modified: | 2024-09-27 | | Release date: | 2017-02-15 | | Identifier: | 2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl prop-2-enoate |
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 | | ZGF | | Name: | N-(6-chloro-2H-1,3-benzodioxol-5-yl)acetamide | | Formula: | C9 H8 Cl N O3 | | SMILES: | CC(=O)Nc1cc2OCOc2cc1Cl | | InChi: | InChI=1S/C9H8ClNO3/c1-5(12)11-7-3-9-8(2-6(7)10)13-4-14-9/h2-3H,4H2,1H3,(H,11,12) | | Definition date: | 2023-06-23 | | Last modified: | 2024-09-27 | | Release date: | 2023-07-12 | | Identifier: | N-(6-chloro-2H-1,3-benzodioxol-5-yl)acetamide |
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 | | W0B | | Name: | diphenylmethyl (1R,2S,5R)-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate | | Formula: | C29 H35 N3 O5 | | SMILES: | O=C1NCCC1CC(CO)NC(=O)C1C2C(CN1C(=O)OC(c1ccccc1)c1ccccc1)C2(C)C | | InChi: | InChI=1S/C29H35N3O5/c1-29(2)22-16-32(24(23(22)29)27(35)31-21(17-33)15-20-13-14-30-26(20)34)28(36)37-25(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-25,33H,13-17H2,1-2H3,(H,30,34)(H,31,35)/t20-,21+,22-,23-,24-/m0/s1 | | Definition date: | 2023-09-21 | | Last modified: | 2024-09-27 | | Release date: | 2024-09-25 | | Identifier: | diphenylmethyl (1R,2S,5R)-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate |
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 | | T6V | | Name: | N-[(3S)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-N-phenylacetamide | | Formula: | C12 H13 N O3 S | | SMILES: | c1cc(ccc1)N(C(C)=O)C2C=CS(C2)(=O)=O | | InChi: | InChI=1S/C12H13NO3S/c1-10(14)13(11-5-3-2-4-6-11)12-7-8-17(15,16)9-12/h2-8,12H,9H2,1H3/t12-/m0/s1 | | Definition date: | 2020-03-16 | | Last modified: | 2024-09-27 | | Release date: | 2020-03-25 | | Identifier: | N-[(3S)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-N-phenylacetamide |
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