 | | NWA | | Name: | 4,4-DIHYDROXY-N,N,N-TRIMETHYLPENTAN-1-AMINIUM | | Formula: | C8 H20 N O2 | | SMILES: | OC(O)(C)CCC[N+](C)(C)C | | InChi: | InChI=1S/C8H20NO2/c1-8(10,11)6-5-7-9(2,3)4/h10-11H,5-7H2,1-4H3/q+1 | | Definition date: | 2005-10-27 | | Last modified: | 2024-09-27 | | Identifier: | 4,4-dihydroxy-N,N,N-trimethylpentan-1-aminium |
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 | | MOX | | Name: | (2R)-2-[(1R)-1-{[(2S)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-oxazine-4-carboxylic acid | | Formula: | C18 H18 N2 O9 | | SMILES: | O=C(O)C(c1ccc(O)cc1)C(=O)NC(OC)(C=O)C2N=C(C(=C)CO2)C(=O)O | | InChi: | InChI=1S/C18H18N2O9/c1-9-7-29-17(19-13(9)16(26)27)18(8-21,28-2)20-14(23)12(15(24)25)10-3-5-11(22)6-4-10/h3-6,8,12,17,22H,1,7H2,2H3,(H,20,23)(H,24,25)(H,26,27)/t12-,17+,18-/m0/s1 | | Synonyms: | MOXALACTAM DERIVATIVE (open form) | | Definition date: | 2000-08-11 | | Last modified: | 2024-09-27 | | Identifier: | (2R)-2-[(1R)-1-{[(2S)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-oxazine-4-carboxylic acid |
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 | | W0L | | Name: | (1R,2S,5S)-3-[bis(4-chlorophenyl)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide | | Formula: | C29 H33 Cl2 N3 O4 | | SMILES: | CC1(C)C2C(C(=O)NC(CC3CCNC3=O)CO)N(CC21)C(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | | InChi: | InChI=1S/C29H33Cl2N3O4/c1-29(2)22-14-34(25(24(22)29)27(37)33-21(15-35)13-18-11-12-32-26(18)36)28(38)23(16-3-7-19(30)8-4-16)17-5-9-20(31)10-6-17/h3-10,18,21-25,35H,11-15H2,1-2H3,(H,32,36)(H,33,37)/t18-,21-,22-,24-,25-/m0/s1 | | Definition date: | 2023-09-21 | | Last modified: | 2024-09-27 | | Release date: | 2024-09-25 | | Identifier: | (1R,2S,5S)-3-[bis(4-chlorophenyl)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
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 | | XOO | | Name: | 4-{2-[({4-[(2P)-2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl]phenyl}methyl)amino]ethyl}-2-hydroxybenzaldehyde | | Formula: | C33 H28 N6 O2 | | SMILES: | O=Cc1ccc(cc1O)CCNCc1ccc(cc1)n1c2nc(ccc2nc1c1cccnc1N)c1ccccc1 | | InChi: | InChI=1S/C33H28N6O2/c34-31-27(7-4-17-36-31)32-38-29-15-14-28(24-5-2-1-3-6-24)37-33(29)39(32)26-12-9-23(10-13-26)20-35-18-16-22-8-11-25(21-40)30(41)19-22/h1-15,17,19,21,35,41H,16,18,20H2,(H2,34,36) | | Definition date: | 2023-11-06 | | Last modified: | 2024-09-27 | | Release date: | 2024-09-04 | | Identifier: | 4-{2-[({4-[(2P)-2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl]phenyl}methyl)amino]ethyl}-2-hydroxybenzaldehyde |
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 | | MAF | | Name: | 2-deoxy-2-fluoro-alpha-D-mannopyranose | | Formula: | C6 H11 F O5 | | SMILES: | FC1C(O)C(O)C(OC1O)CO | | InChi: | InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3+,4-,5-,6-/m1/s1 | | Synonyms: | 2-DEOXY-2-FLUORO-ALPHA-D-MANNOSE | | Definition date: | 2002-02-28 | | Last modified: | 2024-09-27 | | Identifier: | 2-deoxy-2-fluoro-alpha-D-mannopyranose |
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 | | XOP | | Name: | 8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL PHENYLPHOSPHONATE | | Formula: | C14 H20 N O3 P | | SMILES: | OP(OC2CC1N(C)C(CC1)C2)c3ccccc3 | | InChi: | InChI=1S/C14H20NO3P/c1-15-11-7-8-12(15)10-13(9-11)18-19(16,17)14-5-3-2-4-6-14/h2-6,11-13H,7-10H2,1H3,(H,16,17)/t11-,12+,13+ | | Definition date: | 2010-11-25 | | Last modified: | 2024-09-27 | | Identifier: | (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl hydrogen (R)-phenylphosphonite |
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 | | MQQ | | Name: | N-[(1S)-1-[({(1S)-3-PHENYL-1-[2-(PHENYLSULFONYL)ETHYL]PROPYL}AMINO)CARBONYL]-3-(PHENYLSULFONYL)PROPYL]MORPHOLINE-4-CARBOXAMIDE | | Formula: | C32 H39 N3 O7 S2 | | SMILES: | O=C(NC(C(=O)NC(CCS(=O)(=O)c1ccccc1)CCc2ccccc2)CCS(=O)(=O)c3ccccc3)N4CCOCC4 | | InChi: | InChI=1S/C32H39N3O7S2/c36-31(30(34-32(37)35-20-22-42-23-21-35)19-25-44(40,41)29-14-8-3-9-15-29)33-27(17-16-26-10-4-1-5-11-26)18-24-43(38,39)28-12-6-2-7-13-28/h1-15,27,30H,16-25H2,(H,33,36)(H,34,37)/t27-,30-/m0/s1 | | Definition date: | 2006-03-13 | | Last modified: | 2024-09-27 | | Identifier: | N-[(1S)-1-({(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}carbamoyl)-3-(phenylsulfonyl)propyl]morpholine-4-carboxamide |
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 | | MOZ | | Name: | (2Z)-2-amino-3-hydroxybut-2-enoic acid | | Formula: | C4 H7 N O3 | | SMILES: | O=C(O)C(=C(O)C)N | | InChi: | InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h6H,5H2,1H3,(H,7,8)/b3-2- | | Definition date: | 2013-10-10 | | Last modified: | 2024-09-27 | | Release date: | 2014-12-10 | | Identifier: | (2Z)-2-amino-3-hydroxybut-2-enoic acid |
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 | | PYX | | Name: | S-[S-THIOPYRIDOXAMINYL]CYSTEINE | | Formula: | C11 H17 N3 O3 S2 | | SMILES: | O=C(O)C(N)CSSCc1cnc(c(O)c1CN)C | | InChi: | InChI=1S/C11H17N3O3S2/c1-6-10(15)8(2-12)7(3-14-6)4-18-19-5-9(13)11(16)17/h3,9,15H,2,4-5,12-13H2,1H3,(H,16,17)/t9-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | 3-({[4-(aminomethyl)-5-hydroxy-6-methylpyridin-3-yl]methyl}disulfanyl)-L-alanine |
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 | | P7E | | Name: | 4-(4-ethanoylpiperazin-1-yl)sulfonylbenzaldehyde | | Formula: | C13 H16 N2 O4 S | | SMILES: | CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccc(C=O)cc2 | | InChi: | InChI=1S/C13H16N2O4S/c1-11(17)14-6-8-15(9-7-14)20(18,19)13-4-2-12(10-16)3-5-13/h2-5,10H,6-9H2,1H3 | | Definition date: | 2020-04-16 | | Last modified: | 2024-09-27 | | Release date: | 2020-09-23 | | Identifier: | 4-(4-ethanoylpiperazin-1-yl)sulfonylbenzaldehyde |
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 | | KOK | | Name: | (2,3-dihydro-1H-indol-1-yl)(1H-1,2,3-triazol-1-yl)methanone | | Formula: | C11 H10 N4 O | | SMILES: | O=C(n1ccnn1)N2c3c(CC2)cccc3 | | InChi: | InChI=1S/C11H10N4O/c16-11(15-8-6-12-13-15)14-7-5-9-3-1-2-4-10(9)14/h1-4,6,8H,5,7H2 | | Definition date: | 2018-03-20 | | Last modified: | 2024-09-27 | | Release date: | 2018-11-21 | | Identifier: | (2,3-dihydro-1H-indol-1-yl)(1H-1,2,3-triazol-1-yl)methanone |
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 | | A1IDO | | Name: | ~{N}-[4-[(1~{R},3~{R})-3-azanylcyclopentyl]oxyphenyl]-~{N}-[(4-chlorophenyl)methyl]prop-2-enamide | | Formula: | C21 H23 Cl N2 O2 | | SMILES: | N[CH]1CC[CH](C1)Oc2ccc(cc2)N(Cc3ccc(Cl)cc3)C(=O)C=C | | InChi: | InChI=1S/C21H23ClN2O2/c1-2-21(25)24(14-15-3-5-16(22)6-4-15)18-8-11-19(12-9-18)26-20-10-7-17(23)13-20/h2-6,8-9,11-12,17,20H,1,7,10,13-14,23H2/t17-,20-/m1/s1 | | Definition date: | 2024-06-06 | | Last modified: | 2024-09-27 | | Release date: | 2024-10-02 | | Identifier: | ~{N}-[4-[(1~{R},3~{R})-3-azanylcyclopentyl]oxyphenyl]-~{N}-[(4-chlorophenyl)methyl]prop-2-enamide |
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 | | MAH | | Name: | 3-HYDROXY-3-METHYL-GLUTARIC ACID | | Formula: | C6 H10 O5 | | SMILES: | O=C(O)CC(O)(C)CC(=O)O | | InChi: | InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10) | | Definition date: | 2000-01-12 | | Last modified: | 2024-09-27 | | Identifier: | 3-hydroxy-3-methylpentanedioic acid |
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 | | TNI | | Name: | 5-bromo-3-[(3-bromo-4-chlorophenyl)methoxy]pyridine-2-carbaldehyde | | Formula: | C13 H8 Br2 Cl N O2 | | SMILES: | O=Cc1ncc(Br)cc1OCc1ccc(Cl)c(Br)c1 | | InChi: | InChI=1S/C13H8Br2ClNO2/c14-9-4-13(12(6-18)17-5-9)19-7-8-1-2-11(16)10(15)3-8/h1-6H,7H2 | | Definition date: | 2022-07-27 | | Last modified: | 2024-09-27 | | Release date: | 2023-06-28 | | Identifier: | 5-bromo-3-[(3-bromo-4-chlorophenyl)methoxy]pyridine-2-carbaldehyde |
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 | | ZGV | | Name: | 4-[(1E)-3-{[(2E,4E,6E,8S)-8-hydroxy-4-methyldeca-2,4,6-trienoyl]amino}-3-oxoprop-1-en-1-yl]azete-1(2H)-carboxylic acid | | Formula: | C18 H22 N2 O5 | | SMILES: | OC(=O)N1CC=C1/C=C/C(=O)NC(=O)/C=CC(C)=CC=CC(O)CC | | InChi: | InChI=1S/C18H22N2O5/c1-3-15(21)6-4-5-13(2)7-9-16(22)19-17(23)10-8-14-11-12-20(14)18(24)25/h4-11,15,21H,3,12H2,1-2H3,(H,24,25)(H,19,22,23)/b6-4+,9-7+,10-8+,13-5+/t15-/m0/s1 | | Definition date: | 2021-04-22 | | Last modified: | 2024-09-27 | | Release date: | 2022-02-02 | | Identifier: | 4-[(1E)-3-{[(2E,4E,6E,8S)-8-hydroxy-4-methyldeca-2,4,6-trienoyl]amino}-3-oxoprop-1-en-1-yl]azete-1(2H)-carboxylic acid |
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 | | ORD | | Name: | D-ORNITHINE | | Formula: | C5 H12 N2 O2 | | SMILES: | O=C(O)C(N)CCCN | | InChi: | InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1 | | Definition date: | 2010-09-08 | | Last modified: | 2024-09-27 | | Identifier: | D-ornithine |
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 | | ZGX | | Name: | 1-(3,4-dihydropyrazin-1(2H)-yl)ethan-1-one | | Formula: | C6 H10 N2 O | | SMILES: | CC(=O)N1C=CNCC1 | | InChi: | InChI=1S/C6H10N2O/c1-6(9)8-4-2-7-3-5-8/h2,4,7H,3,5H2,1H3 | | Definition date: | 2023-06-23 | | Last modified: | 2024-09-27 | | Release date: | 2023-07-12 | | Identifier: | 1-(3,4-dihydropyrazin-1(2H)-yl)ethan-1-one |
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 | | T7A | | Name: | N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide | | Formula: | C10 H10 N2 O2 S | | SMILES: | n2c1c(cccc1OC)sc2NC(C)=O | | InChi: | InChI=1S/C10H10N2O2S/c1-6(13)11-10-12-9-7(14-2)4-3-5-8(9)15-10/h3-5H,1-2H3,(H,11,12,13) | | Definition date: | 2020-03-16 | | Last modified: | 2024-09-27 | | Release date: | 2020-03-25 | | Identifier: | N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide |
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 | | OBS | | Name: | (Z)-N^6-[(4S,5R)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL)-1-HYDROXYDIHYDRO-2H-THIOPYRANIUM-3(4H)-YLIDENE]-L-LYSINE | | Formula: | C16 H26 N2 O7 S | | SMILES: | O=S1C/C(=N/CCCCC(C(=O)O)N)C(C(CCC(=O)O)C1)CC(=O)O | | InChi: | InChI=1S/C16H26N2O7S/c17-12(16(23)24)3-1-2-6-18-13-9-26(25)8-10(4-5-14(19)20)11(13)7-15(21)22/h10-12H,1-9,17H2,(H,19,20)(H,21,22)(H,23,24)/b18-13-/t10-,11-,12+,26+/m1/s1 | | Synonyms: | 2-AMINO-6-[5-(2-CARBOXY-ETHYL)-4-CARBOXYMETHYL-1-OXO-TETRAHYDRO-1LAMBDA4-THIOPYRAN-3-YLIDENEAMINO]-HEXANOIC ACID | | Definition date: | 2005-09-11 | | Last modified: | 2024-09-27 | | Identifier: | (E)-N~6~-[(1S,4R,5S)-5-(2-carboxyethyl)-4-(carboxymethyl)-1-oxidodihydro-2H-thiopyran-3(4H)-ylidene]-L-lysine |
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 | | 4MT | | Name: | N-[2-(4-hydroxyphenyl)ethyl]thioformamide | | Formula: | C9 H11 N O S | | SMILES: | S=CNCCc1ccc(O)cc1 | | InChi: | InChI=1S/C9H11NOS/c11-9-3-1-8(2-4-9)5-6-10-7-12/h1-4,7,11H,5-6H2,(H,10,12) | | Synonyms: | N-(4-hydroxyphenethyl)methanethioamide | | Definition date: | 2014-02-17 | | Last modified: | 2024-09-27 | | Release date: | 2014-03-12 | | Identifier: | N-[2-(4-hydroxyphenyl)ethyl]thioformamide |
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 | | W2P | | Name: | N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-4-(dimethylamino)butanamide | | Formula: | C27 H28 Cl F3 N6 O2 | | SMILES: | FC(F)(F)c4cc(Oc1ccc(cc1Cl)Nc2ncnc3c2n(cc3)CCNC(=O)CCCN(C)C)ccc4 | | InChi: | InChI=1S/C27H28ClF3N6O2/c1-36(2)12-4-7-24(38)32-11-14-37-13-10-22-25(37)26(34-17-33-22)35-19-8-9-23(21(28)16-19)39-20-6-3-5-18(15-20)27(29,30)31/h3,5-6,8-10,13,15-17H,4,7,11-12,14H2,1-2H3,(H,32,38)(H,33,34,35) | | Definition date: | 2012-12-06 | | Last modified: | 2024-09-27 | | Release date: | 2013-01-11 | | Identifier: | N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-4-(dimethylamino)butanamide |
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 | | MP4 | | Name: | (2S)-amino(3,5-dihydroxy-4-methylphenyl)ethanoic acid | | Formula: | C9 H11 N O4 | | SMILES: | O=C(O)C(c1cc(O)c(c(O)c1)C)N | | InChi: | InChI=1S/C9H11NO4/c1-4-6(11)2-5(3-7(4)12)8(10)9(13)14/h2-3,8,11-12H,10H2,1H3,(H,13,14)/t8-/m0/s1 | | Definition date: | 2012-02-10 | | Last modified: | 2024-09-27 | | Identifier: | (2S)-amino(3,5-dihydroxy-4-methylphenyl)ethanoic acid |
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 | | ORG | | Name: | 4-(cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile | | Formula: | C14 H21 N7 | | SMILES: | N#Cc1nc(NC2CCCCC2)nc(n1)N3CCNCC3 | | InChi: | InChI=1S/C14H21N7/c15-10-12-18-13(17-11-4-2-1-3-5-11)20-14(19-12)21-8-6-16-7-9-21/h11,16H,1-9H2,(H,17,18,19,20) | | Definition date: | 2009-12-22 | | Last modified: | 2024-09-27 | | Identifier: | 4-(cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile |
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 | | WW2 | | Name: | cyclohexyl (S)-methylphosphonofluoridoate | | Formula: | C7 H14 F O2 P | | SMILES: | O=P(F)(OC1CCCCC1)C | | InChi: | InChI=1S/C7H14FO2P/c1-11(8,9)10-7-5-3-2-4-6-7/h7H,2-6H2,1H3/t11-/m0/s1 | | Synonyms: | Cyclosarin | | Definition date: | 2009-10-22 | | Last modified: | 2024-09-27 | | Identifier: | cyclohexyl (S)-methylphosphonofluoridate |
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 | | T7C | | Name: | 3-({2-[(2-amino-2-oxoethyl)amino]ethyl}sulfanyl)propanoic acid | | Formula: | C7 H14 N2 O3 S | | SMILES: | O=C(N)CNCCSCCC(=O)O | | InChi: | InChI=1S/C7H14N2O3S/c8-6(10)5-9-2-4-13-3-1-7(11)12/h9H,1-5H2,(H2,8,10)(H,11,12) | | Definition date: | 2022-07-19 | | Last modified: | 2024-09-27 | | Release date: | 2023-05-24 | | Identifier: | 3-({2-[(2-amino-2-oxoethyl)amino]ethyl}sulfanyl)propanoic acid |
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