 | | 7VN | | Name: | (2S)-2-cyclopentyl-2-(methylamino)ethanoic acid | | Formula: | C8 H15 N O2 | | SMILES: | CN[CH](C1CCCC1)C(O)=O | | InChi: | InChI=1S/C8H15NO2/c1-9-7(8(10)11)6-4-2-3-5-6/h6-7,9H,2-5H2,1H3,(H,10,11)/t7-/m0/s1 | | Definition date: | 2021-10-29 | | Last modified: | 2023-11-03 | | Release date: | 2023-07-26 | | Identifier: | (2~{S})-2-cyclopentyl-2-(methylamino)ethanoic acid |
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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: | 2023-11-03 | | Release date: | 2015-02-25 | | Identifier: | (4S)-4-(prop-2-yn-1-yloxy)-L-proline |
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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: | 2023-11-03 | | Release date: | 2015-05-13 | | Identifier: | (4S)-4-(ethynyloxy)-D-proline |
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 | | 9JV | | Name: | 8-azanyl-4-methoxy-quinoline-2-carboxylic acid | | Formula: | C11 H10 N2 O3 | | SMILES: | COc1cc(nc2c(N)cccc12)C(O)=O | | InChi: | InChI=1S/C11H10N2O3/c1-16-9-5-8(11(14)15)13-10-6(9)3-2-4-7(10)12/h2-5H,12H2,1H3,(H,14,15) | | Definition date: | 2021-11-15 | | Last modified: | 2023-11-03 | | Release date: | 2023-09-27 | | Identifier: | 8-azanyl-4-methoxy-quinoline-2-carboxylic acid |
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 | | HQA | | Name: | 3-(8-hydroxyquinolin-3-yl)-L-alanine | | Formula: | C12 H12 N2 O3 | | SMILES: | O=C(O)C(N)Cc1cc2cccc(O)c2nc1 | | InChi: | InChI=1S/C12H12N2O3/c13-9(12(16)17)5-7-4-8-2-1-3-10(15)11(8)14-6-7/h1-4,6,9,15H,5,13H2,(H,16,17)/t9-/m0/s1 | | Definition date: | 2008-12-10 | | Last modified: | 2023-11-03 | | Identifier: | 3-(8-hydroxyquinolin-3-yl)-L-alanine |
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 | | EXL | | Name: | 1-Methyl-L-tryptophan | | Formula: | C12 H14 N2 O2 | | SMILES: | Cn1cc(C[CH](N)C(O)=O)c2ccccc12 | | InChi: | InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/t10-/m0/s1 | | Synonyms: | (2S)-2-azanyl-3-(1-methylindol-3-yl)propanoic acid | | Definition date: | 2020-02-14 | | Last modified: | 2023-11-03 | | Release date: | 2020-07-08 | | Identifier: | (2~{S})-2-azanyl-3-(1-methylindol-3-yl)propanoic acid |
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 | | 4KY | | Name: | (4R)-1-acetyl-4-(oct-7-en-1-yloxy)-L-proline | | Formula: | C15 H25 N O4 | | SMILES: | C(=C)CCCCCCOC1CC(C(=O)O)N(C1)C(C)=O | | InChi: | InChI=1S/C15H25NO4/c1-3-4-5-6-7-8-9-20-13-10-14(15(18)19)16(11-13)12(2)17/h3,13-14H,1,4-11H2,2H3,(H,18,19)/t13-,14+/m1/s1 | | Definition date: | 2015-04-01 | | Last modified: | 2023-11-03 | | Release date: | 2015-07-29 | | Identifier: | (4R)-1-acetyl-4-(oct-7-en-1-yloxy)-L-proline |
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 | | 4L0 | | Name: | (4R)-1-acetyl-4-(hexyloxy)-L-proline | | Formula: | C13 H23 N O4 | | SMILES: | N1(CC(CC1C(=O)O)OCCCCCC)C(C)=O | | InChi: | InChI=1S/C13H23NO4/c1-3-4-5-6-7-18-11-8-12(13(16)17)14(9-11)10(2)15/h11-12H,3-9H2,1-2H3,(H,16,17)/t11-,12+/m1/s1 | | Synonyms: | (4R)-1-acetyl-4-(hex-5-en-1-yloxy)-L-proline (bound form) | | Definition date: | 2015-04-02 | | Last modified: | 2023-11-03 | | Release date: | 2015-07-29 | | Identifier: | (4R)-1-acetyl-4-(hexyloxy)-L-proline |
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 | | DI8 | | Name: | (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid | | Formula: | C10 H11 N O2 | | SMILES: | O=C(O)C2NCc1ccccc1C2 | | InChi: | InChI=1S/C10H11NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-4,9,11H,5-6H2,(H,12,13)/t9-/m0/s1 | | Definition date: | 2014-12-10 | | Last modified: | 2023-11-03 | | Release date: | 2015-01-14 | | Identifier: | (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid |
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 | | AUX | | Name: | 4-METHYL-4-[8-QUINOLINIUM-4-ENE]-4,N-METHYL-THREONINE | | Formula: | C21 H29 N2 O3 | | SMILES: | CN[CH]([CH](O)[CH](C)CC=CCCC[n+]1cccc2ccccc12)C(O)=O | | InChi: | InChI=1S/C21H28N2O3/c1-16(20(24)19(22-2)21(25)26)10-5-3-4-8-14-23-15-9-12-17-11-6-7-13-18(17)23/h3,5-7,9,11-13,15-16,19-20,22,24H,4,8,10,14H2,1-2H3/p+1/b5-3+/t16-,19+,20-/m1/s1 | | Definition date: | 2015-05-14 | | Last modified: | 2023-11-03 | | Release date: | 2015-12-29 | | Identifier: | (E,2S,3R,4R)-4-methyl-2-(methylamino)-3-oxidanyl-10-quinolin-1-ium-1-yl-dec-6-enoic acid |
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 | | JG3 | | Name: | 1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-proline | | Formula: | C15 H22 N2 O3 | | SMILES: | O=C(O)C2N(CC(O)C(N)Cc1ccccc1)CCC2 | | InChi: | InChI=1S/C15H22N2O3/c16-12(9-11-5-2-1-3-6-11)14(18)10-17-8-4-7-13(17)15(19)20/h1-3,5-6,12-14,18H,4,7-10,16H2,(H,19,20)/t12-,13-,14-/m0/s1 | | Definition date: | 2010-09-13 | | Last modified: | 2023-11-03 | | Identifier: | 1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-proline |
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 | | KX0 | | Name: | Tinengotinib | | Formula: | C20 H19 Cl N6 O | | SMILES: | Cc1[nH]nc2Nc3cc(ncc3C(=Nc12)c4ccccc4Cl)N5CCOCC5 | | InChi: | InChI=1S/C20H19ClN6O/c1-12-18-20(26-25-12)23-16-10-17(27-6-8-28-9-7-27)22-11-14(16)19(24-18)13-4-2-3-5-15(13)21/h2-5,10-11H,6-9H2,1H3,(H2,23,25,26) | | Synonyms: | 4-[9-(2-chlorophenyl)-6-methyl-2,4,5,8,12-pentazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3,6,8,11,13-hexaen-13-yl]morpholine | | Definition date: | 2022-10-26 | | Last modified: | 2023-11-02 | | Release date: | 2023-10-25 | | Identifier: | 4-[9-(2-chlorophenyl)-6-methyl-2,4,5,8,12-pentazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3,6,8,11,13-hexaen-13-yl]morpholine |
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 | | ZXH | | Name: | N-(7-chloro-6-{1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl}isoquinolin-3-yl)cyclopropanecarboxamide | | Formula: | C23 H28 Cl N3 O3 | | SMILES: | OC1COCC1(C)N1CCC(CC1)c1cc2cc(NC(=O)C3CC3)ncc2cc1Cl | | InChi: | InChI=1S/C23H28ClN3O3/c1-23(13-30-12-20(23)28)27-6-4-14(5-7-27)18-8-16-10-21(26-22(29)15-2-3-15)25-11-17(16)9-19(18)24/h8-11,14-15,20,28H,2-7,12-13H2,1H3,(H,25,26,29)/t20-,23+/m0/s1 | | Definition date: | 2023-04-17 | | Last modified: | 2023-10-27 | | Release date: | 2023-11-01 | | Identifier: | N-(7-chloro-6-{1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl}isoquinolin-3-yl)cyclopropanecarboxamide |
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 | | ZXL | | Name: | (1S,2S)-N-(7-chloro-6-{1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl}isoquinolin-3-yl)-2-(1-methyl-1H-pyrazol-4-yl)cyclopropane-1-carboxamide | | Formula: | C27 H32 Cl N5 O3 | | SMILES: | OC1COCC1(C)N1CCC(CC1)c1cc2cc(NC(=O)C3CC3c3cn(C)nc3)ncc2cc1Cl | | InChi: | InChI=1S/C27H32ClN5O3/c1-27(15-36-14-24(27)34)33-5-3-16(4-6-33)21-7-17-9-25(29-11-18(17)8-23(21)28)31-26(35)22-10-20(22)19-12-30-32(2)13-19/h7-9,11-13,16,20,22,24,34H,3-6,10,14-15H2,1-2H3,(H,29,31,35)/t20-,22+,24+,27-/m1/s1 | | Definition date: | 2023-04-17 | | Last modified: | 2023-10-27 | | Release date: | 2023-11-01 | | Identifier: | (1S,2S)-N-(7-chloro-6-{1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl}isoquinolin-3-yl)-2-(1-methyl-1H-pyrazol-4-yl)cyclopropane-1-carboxamide |
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 | | ZXP | | Name: | (1S)-N-(7-chloro-6-{4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl}isoquinolin-3-yl)-6-oxaspiro[2.5]octane-1-carboxamide | | Formula: | C26 H33 Cl N4 O4 | | SMILES: | OC1COCC1(C)N1CCN(CC1)c1cc2cc(NC(=O)C3CC43CCOCC4)ncc2cc1Cl | | InChi: | InChI=1S/C26H33ClN4O4/c1-25(16-35-15-22(25)32)31-6-4-30(5-7-31)21-11-17-12-23(28-14-18(17)10-20(21)27)29-24(33)19-13-26(19)2-8-34-9-3-26/h10-12,14,19,22,32H,2-9,13,15-16H2,1H3,(H,28,29,33)/t19-,22+,25-/m1/s1 | | Definition date: | 2023-04-17 | | Last modified: | 2023-10-27 | | Release date: | 2023-11-01 | | Identifier: | (1S)-N-(7-chloro-6-{4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl}isoquinolin-3-yl)-6-oxaspiro[2.5]octane-1-carboxamide |
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 | | YHL | | Name: | tetrabenazine | | Formula: | C19 H27 N O3 | | SMILES: | CC(C)CC1CN2CCc3cc(OC)c(OC)cc3C2CC1=O | | InChi: | InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m1/s1 | | Synonyms: | (3R,5R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one | | Definition date: | 2023-06-17 | | Last modified: | 2023-10-27 | | Release date: | 2023-11-01 | | Identifier: | (3R,5R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one |
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 | | YBK | | Name: | 8-methoxy-3-methyl-N-{(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-hydroxypropyl}cinnoline-6-carboxamide | | Formula: | C28 H25 F5 N4 O4 | | SMILES: | CC(C)(O)c1cc(nc(c2ccc(F)cc2)c1F)C(O)(CNC(=O)c1cc2cc(C)nnc2c(c1)OC)C(F)(F)F | | InChi: | InChI=1S/C28H25F5N4O4/c1-14-9-16-10-17(11-20(41-4)23(16)37-36-14)25(38)34-13-27(40,28(31,32)33)21-12-19(26(2,3)39)22(30)24(35-21)15-5-7-18(29)8-6-15/h5-12,39-40H,13H2,1-4H3,(H,34,38)/t27-/m0/s1 | | Definition date: | 2023-01-23 | | Last modified: | 2023-10-27 | | Release date: | 2023-11-01 | | Identifier: | 8-methoxy-3-methyl-N-{(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-hydroxypropyl}cinnoline-6-carboxamide |
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 | | K16 | | Name: | Cephaeline | | Formula: | C28 H38 N2 O4 | | SMILES: | CC[CH]1CN2CCc3cc(OC)c(OC)cc3[CH]2C[CH]1C[CH]4NCCc5cc(O)c(OC)cc45 | | InChi: | InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1 | | Synonyms: | (1~{R})-1-[[(2~{S},3~{R},11~{b}~{S})-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol | | Definition date: | 2023-08-10 | | Last modified: | 2023-10-25 | | Release date: | 2023-09-13 | | Identifier: | (1~{R})-1-[[(2~{S},3~{R},11~{b}~{S})-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol |
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 | | WYN | | Name: | quinalphos | | Formula: | C12 H15 N2 O3 P S | | SMILES: | CCOP(=S)(OCC)Oc1cnc2ccccc2n1 | | InChi: | InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3 | | Synonyms: | O,O-diethyl O-(quinoxalin-2-yl) phosphorothioate | | Definition date: | 2022-10-24 | | Last modified: | 2023-10-20 | | Release date: | 2023-10-25 | | Identifier: | O,O-diethyl O-(quinoxalin-2-yl) phosphorothioate |
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 | | X2I | | Name: | (15,16)-DIHYDROBILIVERDIN (SINGLY LINKED) | | Formula: | C33 H40 N4 O6 | | SMILES: | O=C(O)CCc1c(C)c(/C=C2NC(=O)C(C)=C2CC)[NH]c1Cc1[NH]c(CC2NC(=O)C(C=C)=C2C)c(C)c1CCC(=O)O | | InChi: | InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,14,26,34-35H,2,7,9-13,15H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b27-14-/t26-/m1/s1 | | Synonyms: | 3-(2-{[3-(2-carboxyethyl)-5-{[(2R)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-[(Z)-(3-ethyl-4-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl)propanoic acid | | Definition date: | 2023-10-19 | | Last modified: | 2023-10-20 | | Release date: | 2023-10-25 | | Identifier: | 3-(2-{[3-(2-carboxyethyl)-5-{[(2R)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-[(Z)-(3-ethyl-4-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl)propanoic acid |
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 | | EBZ | | Name: | (3S,5R,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one | | Formula: | C19 H27 N O3 | | SMILES: | CC(C)CC1CN2CCc3cc(OC)c(OC)cc3C2CC1=O | | InChi: | InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m0/s1 | | Definition date: | 2023-07-18 | | Last modified: | 2023-10-20 | | Release date: | 2023-10-25 | | Identifier: | (3S,5R,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one |
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 | | VLW | | Name: | 5-[1-(4-methoxyphenyl)cyclopropyl]-8-(4-methylpiperazin-1-yl)-2,3-dihydroimidazo[2,1-a]isoquinoline | | Formula: | C26 H30 N4 O | | SMILES: | COc1ccc(cc1)C2(CC2)C3=Cc4cc(ccc4C5=NCCN35)N6CCN(C)CC6 | | InChi: | InChI=1S/C26H30N4O/c1-28-13-15-29(16-14-28)21-5-8-23-19(17-21)18-24(30-12-11-27-25(23)30)26(9-10-26)20-3-6-22(31-2)7-4-20/h3-8,17-18H,9-16H2,1-2H3 | | Definition date: | 2023-03-20 | | Last modified: | 2023-10-19 | | Release date: | 2023-06-14 | | Identifier: | 5-[1-(4-methoxyphenyl)cyclopropyl]-8-(4-methylpiperazin-1-yl)-2,3-dihydroimidazo[2,1-a]isoquinoline |
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 | | 2VO | | Name: | Phytochromobilin, bound form | | Formula: | C33 H40 N4 O6 | | SMILES: | CC[CH]1[CH](C)C(=O)NC1=Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C | | InChi: | InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,14,19-20,34-35H,2,7,9-13,15H2,1,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b27-14-/t19-,20-/m1/s1 | | Definition date: | 2014-02-26 | | Last modified: | 2023-10-17 | | Release date: | 2014-07-16 | | Identifier: | 3-[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-2-[[5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid |
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 | | VJL | | Name: | Co-linked Tetra-amido macrocyclic ligand | | Formula: | C29 H37 Co N7 O6 S | | SMILES: | CC1(C)N2C(=O)C(C)(C)C(=O)N3C(C)(C)C(=O)N4c5cc(ccc5N(C1=O)[Co]234)C(=O)NCCCC[CH]6SC[CH]7NC(=O)N[CH]67 | | InChi: | InChI=1S/C29H41N7O6S.Co/c1-27(2)22(38)35-28(3,4)24(40)31-16-11-10-15(13-17(16)32-25(41)29(5,6)36-23(27)39)21(37)30-12-8-7-9-19-20-18(14-43-19)33-26(42)34-20 | | Definition date: | 2023-03-09 | | Last modified: | 2023-10-13 | | Release date: | 2023-10-18 |
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 | | WQ6 | | Name: | (2-{[1-(methanesulfonyl)piperidin-4-yl]amino}quinazolin-7-yl)[(2S)-2-methylpyrrolidin-1-yl]methanone | | Formula: | C20 H27 N5 O3 S | | SMILES: | O=S(C)(=O)N1CCC(Nc2nc3cc(ccc3cn2)C(=O)N2CCCC2C)CC1 | | InChi: | InChI=1S/C20H27N5O3S/c1-14-4-3-9-25(14)19(26)15-5-6-16-13-21-20(23-18(16)12-15)22-17-7-10-24(11-8-17)29(2,27)28/h5-6,12-14,17H,3-4,7-11H2,1-2H3,(H,21,22,23)/t14-/m0/s1 | | Definition date: | 2022-10-12 | | Last modified: | 2023-10-13 | | Release date: | 2023-10-18 | | Identifier: | (2-{[1-(methanesulfonyl)piperidin-4-yl]amino}quinazolin-7-yl)[(2S)-2-methylpyrrolidin-1-yl]methanone |
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