 | | ZUK | | Name: | 5-pyrimidin-2-yl-D-norvaline | | Formula: | C9 H13 N3 O2 | | SMILES: | O=C(O)C(N)CCCc1ncccn1 | | InChi: | InChI=1S/C9H13N3O2/c10-7(9(13)14)3-1-4-8-11-5-2-6-12-8/h2,5-7H,1,3-4,10H2,(H,13,14)/t7-/m1/s1 | | Definition date: | 2009-07-31 | | Last modified: | 2024-09-27 | | Identifier: | 5-pyrimidin-2-yl-D-norvaline |
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 | | TX6 | | Name: | (6aS,7S,10aS)-8-hydroxy-4-methoxy-2,7,10a-trimethyl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile | | Formula: | C17 H21 N3 O2 | | SMILES: | N#CC1=C(C(C3C(C1)(C)c2nc(C)nc(c2CC3)OC)C)O | | InChi: | InChI=1S/C17H21N3O2/c1-9-13-6-5-12-15(19-10(2)20-16(12)22-4)17(13,3)7-11(8-18)14(9)21/h9,13,21H,5-7H2,1-4H3/t9-,13-,17-/m0/s1 | | Definition date: | 2015-08-20 | | Last modified: | 2024-09-27 | | Release date: | 2016-08-10 | | Identifier: | (6aS,7S,10aS)-8-hydroxy-4-methoxy-2,7,10a-trimethyl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile |
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 | | V4F | | Name: | 8-(aminomethyl)-4-(phosphonomethoxy)quinoline-2-carboxylic acid | | Formula: | C12 H13 N2 O6 P | | SMILES: | NCc1cccc2c(OC[P](O)(O)=O)cc(nc12)C(O)=O | | InChi: | InChI=1S/C12H13N2O6P/c13-5-7-2-1-3-8-10(20-6-21(17,18)19)4-9(12(15)16)14-11(7)8/h1-4H,5-6,13H2,(H,15,16)(H2,17,18,19) | | Definition date: | 2023-02-21 | | Last modified: | 2024-09-27 | | Release date: | 2023-07-19 | | Identifier: | 8-(aminomethyl)-4-(phosphonomethoxy)quinoline-2-carboxylic acid |
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 | | XU3 | | Name: | (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chlorothiophen-2-yl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide | | Formula: | C23 H23 Cl2 N3 O4 S2 | | SMILES: | Clc1sc(cc1)C5(C(=O)N4C(C(=O)NC2(C=[N@H])CC2)CC(S(=O)(=O)c3ccccc3Cl)C4)CC5 | | InChi: | InChI=1S/C23H23Cl2N3O4S2/c24-15-3-1-2-4-17(15)34(31,32)14-11-16(20(29)27-22(13-26)7-8-22)28(12-14)21(30)23(9-10-23)18-5-6-19(25)33-18/h1-6,13-14,16,26H,7-12H2,(H,27,29)/b26-13+/t14-,16+/m1/s1 | | Definition date: | 2010-10-15 | | Last modified: | 2024-09-27 | | Identifier: | (4R)-4-[(2-chlorophenyl)sulfonyl]-1-{[1-(5-chlorothiophen-2-yl)cyclopropyl]carbonyl}-N-{1-[(E)-iminomethyl]cyclopropyl}-L-prolinamide |
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 | | XU5 | | Name: | (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-methylphenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide | | Formula: | C26 H28 Cl N3 O4 S | | SMILES: | O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C4(c3ccc(cc3)C)CC4)C5 | | InChi: | InChI=1S/C26H28ClN3O4S/c1-17-6-8-18(9-7-17)26(12-13-26)24(32)30-15-19(35(33,34)22-5-3-2-4-20(22)27)14-21(30)23(31)29-25(16-28)10-11-25/h2-9,16,19,21,28H,10-15H2,1H3,(H,29,31)/b28-16+/t19-,21+/m1/s1 | | Definition date: | 2010-10-15 | | Last modified: | 2024-09-27 | | Identifier: | (4R)-4-[(2-chlorophenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropyl}-1-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-L-prolinamide |
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 | | YBH | | Name: | 4-OXO-3-{6-[4-(QUINOXALIN-2-YLOXY)-BENZOYLAMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-BUTYRIC ACID | | Formula: | C29 H28 N4 O6 S | | SMILES: | O=C(O)CC(C=O)NC(=O)C(c1sccc1)CCCCNC(=O)c4ccc(Oc2nc3c(nc2)cccc3)cc4 | | InChi: | InChI=1S/C29H28N4O6S/c34-18-20(16-27(35)36)32-29(38)22(25-9-5-15-40-25)6-3-4-14-30-28(37)19-10-12-21(13-11-19)39-26-17-31-23-7-1-2-8-24(23)33-26/h1-2,5,7-13,15,17-18,20,22H,3-4,6,14,16H2,(H,30,37)(H,32,38)(H,35,36)/t20-,22-/m0/s1 | | Definition date: | 2004-01-09 | | Last modified: | 2024-09-27 | | Identifier: | (3S)-4-oxo-3-{[(2R)-6-({[4-(quinoxalin-2-yloxy)phenyl]carbonyl}amino)-2-thiophen-2-ylhexanoyl]amino}butanoic acid |
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 | | V53 | | Name: | 8-azanyl-4-(phosphonomethoxy)quinoline-2-carboxylic acid | | Formula: | C11 H11 N2 O6 P | | SMILES: | Nc1cccc2c(OC[P](O)(O)=O)cc(nc12)C(O)=O | | InChi: | InChI=1S/C11H11N2O6P/c12-7-3-1-2-6-9(19-5-20(16,17)18)4-8(11(14)15)13-10(6)7/h1-4H,5,12H2,(H,14,15)(H2,16,17,18) | | Definition date: | 2023-02-21 | | Last modified: | 2024-09-27 | | Release date: | 2023-07-19 | | Identifier: | 8-azanyl-4-(phosphonomethoxy)quinoline-2-carboxylic acid |
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 | | T4J | | Name: | N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide | | Formula: | C13 H16 N2 O2 S | | SMILES: | N1(CCSCC1)C(c2cccc(c2)NC(C)=O)=O | | InChi: | InChI=1S/C13H16N2O2S/c1-10(16)14-12-4-2-3-11(9-12)13(17)15-5-7-18-8-6-15/h2-4,9H,5-8H2,1H3,(H,14,16) | | Definition date: | 2020-03-16 | | Last modified: | 2024-09-27 | | Release date: | 2020-03-25 | | Identifier: | N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide |
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 | | TJ7 | | Name: | (2R,4S)-2-[(1S)-1-{[(2R)-2-carboxy-2-(thiophen-3-yl)acetyl]amino}-1-methoxy-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4
-carboxylic acid | | Formula: | C16 H20 N2 O7 S2 | | SMILES: | O=CC(OC)(C1SC(C(N1)C(O)=O)(C)C)NC(=O)C(C(O)=O)c2cscc2 | | InChi: | InChI=1S/C16H20N2O7S2/c1-15(2)10(13(23)24)17-14(27-15)16(7-19,25-3)18-11(20)9(12(21)22)8-4-5-26-6-8/h4-7,9-10,14,17H,1-3H3,(H,18,20)(H,21,22)(H,23,24)/t9-,10+,14-,16+/m1/s1 | | Synonyms: | temocillin | | Definition date: | 2019-10-15 | | Last modified: | 2024-09-27 | | Release date: | 2019-10-30 | | Identifier: | (2R,4S)-2-[(1S)-1-{[(2R)-2-carboxy-2-(thiophen-3-yl)acetyl]amino}-1-methoxy-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
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 | | YBP | | Name: | ~{N}-(8-chloranylquinolin-2-yl)propanamide | | Formula: | C12 H11 Cl N2 O | | SMILES: | CCC(=O)Nc1ccc2cccc(Cl)c2n1 | | InChi: | InChI=1S/C12H11ClN2O/c1-2-11(16)14-10-7-6-8-4-3-5-9(13)12(8)15-10/h3-7H,2H2,1H3,(H,14,15,16) | | Definition date: | 2023-06-13 | | Last modified: | 2024-09-27 | | Release date: | 2023-06-28 | | Identifier: | ~{N}-(8-chloranylquinolin-2-yl)propanamide |
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 | | VLE | | Name: | 1-[(6aS)-3-chloro-2-(5-methyl-1H-indazol-4-yl)-5,6,6a,7,9,10-hexahydro-8H-pyrazino[1',2':5,6][1,5]oxazocino[4,3,2-de]quinazolin-8-yl]-2-propen-1-one | | Formula: | C25 H25 Cl N6 O2 | | SMILES: | CCC(=O)N1CCN2[CH](CCOc3c(Cl)c(cc4ncnc2c34)c5c(C)ccc6n[nH]cc56)C1 | | InChi: | InChI=1S/C25H25ClN6O2/c1-3-20(33)31-7-8-32-15(12-31)6-9-34-24-22-19(27-13-28-25(22)32)10-16(23(24)26)21-14(2)4-5-18-17(21)11-29-30-18/h4-5,10-11,13,15H,3,6-9,12H2,1-2H3,(H,29,30)/t15-/m0/s1 | | Definition date: | 2021-05-27 | | Last modified: | 2024-09-27 | | Release date: | 2022-04-20 |
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 | | XV1 | | Name: | 7-(2-fluorobenzyl)quinolin-8-ol | | Formula: | C16 H12 F N O | | SMILES: | Fc1ccccc1Cc2c(O)c3ncccc3cc2 | | InChi: | InChI=1S/C16H12FNO/c17-14-6-2-1-4-12(14)10-13-8-7-11-5-3-9-18-15(11)16(13)19/h1-9,19H,10H2 | | Definition date: | 2009-09-11 | | Last modified: | 2024-09-27 | | Identifier: | 7-(2-fluorobenzyl)quinolin-8-ol |
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 | | SR2 | | Name: | (2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide | | Formula: | C20 H20 Br N5 O | | SMILES: | Brc1cccc(c1)Nc3ncnc2c3cc(cc2)NC(=O)/C=C/CN(C)C | | InChi: | InChI=1S/C20H20BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25)/b7-4+ | | Definition date: | 2007-08-06 | | Last modified: | 2024-09-27 | | Identifier: | (2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide |
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 | | ZX0 | | Name: | (3R)-1-[(4S)-azepan-4-ylcarbamoyl]-3-(sulfoamino)-L-proline | | Formula: | C12 H22 N4 O6 S | | SMILES: | O=S(=O)(O)NC2C(C(=O)O)N(C(=O)NC1CCCNCC1)CC2 | | InChi: | InChI=1S/C12H22N4O6S/c17-11(18)10-9(15-23(20,21)22)4-7-16(10)12(19)14-8-2-1-5-13-6-3-8/h8-10,13,15H,1-7H2,(H,14,19)(H,17,18)(H,20,21,22)/t8-,9+,10-/m0/s1 | | Definition date: | 2009-12-03 | | Last modified: | 2024-09-27 | | Identifier: | (3R)-1-[(4S)-azepan-4-ylcarbamoyl]-3-(sulfoamino)-L-proline |
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 | | ZFG | | Name: | 4-{5-[(2E)-but-2-en-2-yl]thiophen-2-yl}-N,N-dimethylaniline | | Formula: | C16 H19 N S | | SMILES: | C/C(=CC)c1ccc(s1)c1ccc(cc1)N(C)C | | InChi: | InChI=1S/C16H19NS/c1-5-12(2)15-10-11-16(18-15)13-6-8-14(9-7-13)17(3)4/h5-11H,1-4H3/b12-5+ | | Definition date: | 2021-04-16 | | Last modified: | 2024-09-27 | | Release date: | 2022-01-12 | | Identifier: | 4-{5-[(2E)-but-2-en-2-yl]thiophen-2-yl}-N,N-dimethylaniline |
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 | | ZX1 | | Name: | (3R)-1-[(4R)-AZEPAN-4-YLCARBAMOYL]-3-(SULFOAMINO)-L-PROLINE | | Formula: | C12 H22 N4 O6 S | | SMILES: | O=S(=O)(O)NC2C(C(=O)O)N(C(=O)NC1CCCNCC1)CC2 | | InChi: | InChI=1S/C12H22N4O6S/c17-11(18)10-9(15-23(20,21)22)4-7-16(10)12(19)14-8-2-1-5-13-6-3-8/h8-10,13,15H,1-7H2,(H,14,19)(H,17,18)(H,20,21,22)/t8-,9-,10+/m1/s1 | | Definition date: | 2009-12-03 | | Last modified: | 2024-09-27 | | Identifier: | (3R)-1-[(4R)-azepan-4-ylcarbamoyl]-3-(sulfoamino)-L-proline |
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 | | SRG | | Name: | (2S)-2-[[(2S)-1-[[(5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxo-butan-2-yl]carbamoylamino]-3-methyl-butanoic acid | | Formula: | C24 H39 N5 O6 | | SMILES: | O=C(O)C(NC(=O)NC(C(=O)NC1C(=O)NC(C=CC(=O)NCCC=C1)C(C)C)C(C)C)C(C)C | | InChi: | InChI=1S/C24H39N5O6/c1-13(2)16-10-11-18(30)25-12-8-7-9-17(21(31)26-16)27-22(32)19(14(3)4)28-24(35)29-20(15(5)6)23(33)34/h7,9-11,13-17,19-20H,8,12H2,1-6H3,(H,25,30)(H,26,31)(H,27,32)(H,33,34)(H2,28,29,35)/b9-7+,11-10?/t16-,17+,19+,20+/m1/s1 | | Synonyms: | Syringolin A | | Definition date: | 2007-11-20 | | Last modified: | 2024-09-27 | | Identifier: | N-{[(1S)-2-methyl-1-{[(3E,5S,8S,9E)-5-(1-methylethyl)-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]carbamoyl}propyl]carbamoyl}-L-valine |
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 | | TYX | | Name: | S-(2-ANILINO-2-OXOETHYL)-L-CYSTEINE | | Formula: | C11 H14 N2 O3 S | | SMILES: | O=C(Nc1ccccc1)CSCC(C(=O)O)N | | InChi: | InChI=1S/C11H14N2O3S/c12-9(11(15)16)6-17-7-10(14)13-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1 | | Definition date: | 2007-05-07 | | Last modified: | 2024-09-27 | | Identifier: | S-[2-oxo-2-(phenylamino)ethyl]-L-cysteine |
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 | | 45F | | Name: | (4S)-4-(prop-2-yn-1-yloxy)-L-proline | | Formula: | C8 H11 N O3 | | SMILES: | O=C(O)C1NCC(OCC#C)C1 | | InChi: | InChI=1S/C8H11NO3/c1-2-3-12-6-4-7(8(10)11)9-5-6/h1,6-7,9H,3-5H2,(H,10,11)/t6-,7-/m0/s1 | | Definition date: | 2015-02-09 | | Last modified: | 2024-09-27 | | Release date: | 2015-02-25 | | Identifier: | (4S)-4-(prop-2-yn-1-yloxy)-L-proline |
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 | | V65 | | Name: | 4-[(4-chlorobenzyl)(cyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carboxamide | | Formula: | C21 H27 Cl N6 O2 | | SMILES: | Clc1ccc(cc1)CN(c2nc(nc(n2)C(=O)N)N3CCOCC3)C4CCCCC4 | | InChi: | InChI=1S/C21H27ClN6O2/c22-16-8-6-15(7-9-16)14-28(17-4-2-1-3-5-17)21-25-19(18(23)29)24-20(26-21)27-10-12-30-13-11-27/h6-9,17H,1-5,10-14H2,(H2,23,29) | | Definition date: | 2012-06-13 | | Last modified: | 2024-09-27 | | Release date: | 2013-05-08 | | Identifier: | 4-[(4-chlorobenzyl)(cyclohexyl)amino]-6-(morpholin-4-yl)-1,3,5-triazine-2-carboxamide |
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 | | V6A | | Name: | selinexor, bound form | | Formula: | C17 H13 F6 N7 O | | SMILES: | c3n(CCC(NNc1cnccn1)=O)nc(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)n3 | | InChi: | InChI=1S/C17H13F6N7O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-26-9-30(29-15)4-1-14(31)28-27-13-8-24-2-3-25-13/h2-3,5-9H,1,4H2,(H,25,27)(H,28,31) | | Synonyms: | 3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-N'-(pyrazin-2-yl)propanehydrazide | | Definition date: | 2020-07-06 | | Last modified: | 2024-09-27 | | Release date: | 2021-01-27 | | Identifier: | 3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-N'-(pyrazin-2-yl)propanehydrazide |
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 | | YDL | | Name: | N-(methoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-(trifluoromethyl)-L-prolinamide | | Formula: | C21 H32 F3 N5 O5 | | SMILES: | FC(F)(F)C1CC(C(=O)NC(C=N)CC2CCNC2=O)N(C1)C(=O)C(NC(=O)OC)C(C)(C)C | | InChi: | InChI=1S/C21H32F3N5O5/c1-20(2,3)15(28-19(33)34-4)18(32)29-10-12(21(22,23)24)8-14(29)17(31)27-13(9-25)7-11-5-6-26-16(11)30/h9,11-15,25H,5-8,10H2,1-4H3,(H,26,30)(H,27,31)(H,28,33)/t11-,12+,13-,14-,15+/m0/s1 | | Synonyms: | Ibuzatrelvir, bound form | | Definition date: | 2023-12-01 | | Last modified: | 2024-09-27 | | Release date: | 2024-05-15 | | Identifier: | N-(methoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-(trifluoromethyl)-L-prolinamide |
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 | | 45W | | Name: | (4S)-4-(ethynyloxy)-D-proline | | Formula: | C7 H9 N O3 | | SMILES: | O=C(O)C1NCC(OC#C)C1 | | InChi: | InChI=1S/C7H9NO3/c1-2-11-5-3-6(7(9)10)8-4-5/h1,5-6,8H,3-4H2,(H,9,10)/t5-,6+/m0/s1 | | Definition date: | 2015-02-10 | | Last modified: | 2024-09-27 | | Release date: | 2015-05-13 | | Identifier: | (4S)-4-(ethynyloxy)-D-proline |
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 | | XX0 | | Name: | 2-chloro-N-{4-chloro-3-[(morpholin-4-yl)sulfonyl]phenyl}acetamide | | Formula: | C12 H14 Cl2 N2 O4 S | | SMILES: | C(C(=O)Nc1ccc(Cl)c(c1)S(=O)(=O)N2CCOCC2)Cl | | InChi: | InChI=1S/C12H14Cl2N2O4S/c13-8-12(17)15-9-1-2-10(14)11(7-9)21(18,19)16-3-5-20-6-4-16/h1-2,7H,3-6,8H2,(H,15,17) | | Definition date: | 2019-07-03 | | Last modified: | 2024-09-27 | | Release date: | 2019-07-24 | | Identifier: | 2-chloro-N-{4-chloro-3-[(morpholin-4-yl)sulfonyl]phenyl}acetamide |
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 | | TZK | | Name: | 4-(4-methylphenyl)sulfonylmorpholine | | Formula: | C11 H15 N O3 S | | SMILES: | Cc1ccc(cc1)[S](=O)(=O)N2CCOCC2 | | InChi: | InChI=1S/C11H15NO3S/c1-10-2-4-11(5-3-10)16(13,14)12-6-8-15-9-7-12/h2-5H,6-9H2,1H3 | | Definition date: | 2021-01-14 | | Last modified: | 2024-09-27 | | Release date: | 2021-09-15 | | Identifier: | 4-(4-methylphenyl)sulfonylmorpholine |
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