 | | QR6 | | Name: | (1S,2S)-1-[2-chloro-4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid | | Formula: | C21 H20 Cl N3 O5 | | SMILES: | O=C(NC1CC1)Nc1ccc(c(Cl)c1)C(=O)NC1c2cccc(O)c2CC1C(=O)O | | InChi: | InChI=1S/C21H20ClN3O5/c22-16-8-11(24-21(30)23-10-4-5-10)6-7-13(16)19(27)25-18-12-2-1-3-17(26)14(12)9-15(18)20(28)29/h1-3,6-8,10,15,18,26H,4-5,9H2,(H,25,27)(H,28,29)(H2,23,24,30)/t15-,18+/m0/s1 | | Definition date: | 2022-06-14 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | (1S,2S)-1-[2-chloro-4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid |
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 | | RIW | | Name: | 1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]pyrrolidin-2-one | | Formula: | C14 H12 F N5 O | | SMILES: | Fc1ccc2c3c(ncnc3[NH]c2c1)NN1CCCC1=O | | InChi: | InChI=1S/C14H12FN5O/c15-8-3-4-9-10(6-8)18-13-12(9)14(17-7-16-13)19-20-5-1-2-11(20)21/h3-4,6-7H,1-2,5H2,(H2,16,17,18,19) | | Definition date: | 2022-06-23 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | 1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]pyrrolidin-2-one |
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 | | QRC | | Name: | (1S,2S)-4-hydroxy-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid | | Formula: | C19 H19 N3 O5 | | SMILES: | CNC(=O)Nc1ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C(=O)O | | InChi: | InChI=1S/C19H19N3O5/c1-20-19(27)21-11-7-5-10(6-8-11)17(24)22-16-12-3-2-4-15(23)13(12)9-14(16)18(25)26/h2-8,14,16,23H,9H2,1H3,(H,22,24)(H,25,26)(H2,20,21,27)/t14-,16+/m0/s1 | | Definition date: | 2022-06-14 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | (1S,2S)-4-hydroxy-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid |
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 | | RIZ | | Name: | (1R,2S)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclohexane-1-carboxylic acid | | Formula: | C17 H17 F N4 O2 | | SMILES: | O=C(O)C1CCCCC1Nc1ncnc2[NH]c3cc(F)ccc3c12 | | InChi: | InChI=1S/C17H17FN4O2/c18-9-5-6-10-13(7-9)22-16-14(10)15(19-8-20-16)21-12-4-2-1-3-11(12)17(23)24/h5-8,11-12H,1-4H2,(H,23,24)(H2,19,20,21,22)/t11-,12+/m1/s1 | | Definition date: | 2022-06-23 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | (1R,2S)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclohexane-1-carboxylic acid |
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 | | QRI | | Name: | (1R,2R)-4-hydroxy-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid | | Formula: | C19 H19 N3 O5 | | SMILES: | CNC(=O)Nc1ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C(=O)O | | InChi: | InChI=1S/C19H19N3O5/c1-20-19(27)21-11-7-5-10(6-8-11)17(24)22-16-12-3-2-4-15(23)13(12)9-14(16)18(25)26/h2-8,14,16,23H,9H2,1H3,(H,22,24)(H,25,26)(H2,20,21,27)/t14-,16+/m1/s1 | | Definition date: | 2022-06-14 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | (1R,2R)-4-hydroxy-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid |
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 | | RJ9 | | Name: | (1S,2R)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclohexane-1-carboxylic acid | | Formula: | C17 H17 F N4 O2 | | SMILES: | O=C(O)C1CCCCC1Nc1ncnc2[NH]c3cc(F)ccc3c12 | | InChi: | InChI=1S/C17H17FN4O2/c18-9-5-6-10-13(7-9)22-16-14(10)15(19-8-20-16)21-12-4-2-1-3-11(12)17(23)24/h5-8,11-12H,1-4H2,(H,23,24)(H2,19,20,21,22)/t11-,12+/m0/s1 | | Definition date: | 2022-06-23 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | (1S,2R)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclohexane-1-carboxylic acid |
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 | | QRU | | Name: | (1R,2R)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid | | Formula: | C21 H21 N3 O5 | | SMILES: | O=C(NC1CC1)Nc1ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C(=O)O | | InChi: | InChI=1S/C21H21N3O5/c25-17-3-1-2-14-15(17)10-16(20(27)28)18(14)24-19(26)11-4-6-12(7-5-11)22-21(29)23-13-8-9-13/h1-7,13,16,18,25H,8-10H2,(H,24,26)(H,27,28)(H2,22,23,29)/t16-,18+/m1/s1 | | Definition date: | 2022-06-14 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | (1R,2R)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid |
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 | | 1UI | | Name: | 4-[(3S)-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(5-methoxypyridin-3-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide | | Formula: | C28 H26 F N5 O3 | | SMILES: | COc1cncc(c1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C](C#N)(C5CC5)C4=O)c2 | | InChi: | InChI=1S/C28H26FN5O3/c1-17-7-23(34-6-5-28(16-30,27(34)36)21-3-4-21)12-25(33-17)26(35)32-13-18-8-19(10-22(29)9-18)20-11-24(37-2)15-31-14-20/h7-12,14-15,21H,3-6,13H2,1-2H3,(H,32,35)/t28-/m1/s1 | | Definition date: | 2021-07-08 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | 4-[(3~{S})-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-~{N}-[[3-fluoranyl-5-(5-methoxypyridin-3-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide |
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 | | QS6 | | Name: | (1R,3S)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopentan-1-ol | | Formula: | C11 H14 N4 O | | SMILES: | OC1CCC(C1)Nc1ncnc2[NH]ccc21 | | InChi: | InChI=1S/C11H14N4O/c16-8-2-1-7(5-8)15-11-9-3-4-12-10(9)13-6-14-11/h3-4,6-8,16H,1-2,5H2,(H2,12,13,14,15)/t7-,8+/m0/s1 | | Definition date: | 2022-06-14 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | (1R,3S)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopentan-1-ol |
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 | | RJS | | Name: | (8S)-N-[(4-bromo-3-fluorophenyl)methanesulfonyl]pyrazolo[1,5-a]pyridine-3-carboxamide | | Formula: | C15 H11 Br F N3 O3 S | | SMILES: | Brc1ccc(cc1F)CS(=O)(=O)NC(=O)c1cnn2ccccc12 | | InChi: | InChI=1S/C15H11BrFN3O3S/c16-12-5-4-10(7-13(12)17)9-24(22,23)19-15(21)11-8-18-20-6-2-1-3-14(11)20/h1-8H,9H2,(H,19,21) | | Definition date: | 2022-06-23 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | (8S)-N-[(4-bromo-3-fluorophenyl)methanesulfonyl]pyrazolo[1,5-a]pyridine-3-carboxamide |
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 | | RK0 | | Name: | N-{5-[(3-cyano-4-methylphenyl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl}acetamide | | Formula: | C14 H14 N4 O3 S2 | | SMILES: | Cc1nc(NC(=O)C)sc1S(=O)(=O)Nc1cc(C#N)c(C)cc1 | | InChi: | InChI=1S/C14H14N4O3S2/c1-8-4-5-12(6-11(8)7-15)18-23(20,21)13-9(2)16-14(22-13)17-10(3)19/h4-6,18H,1-3H3,(H,16,17,19) | | Definition date: | 2022-06-23 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | N-{5-[(3-cyano-4-methylphenyl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl}acetamide |
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 | | QSL | | Name: | 3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione | | Formula: | C10 H12 N4 O2 S | | SMILES: | O=S1(=O)CC(CNc2ncnc3[NH]ccc23)C1 | | InChi: | InChI=1S/C10H12N4O2S/c15-17(16)4-7(5-17)3-12-10-8-1-2-11-9(8)13-6-14-10/h1-2,6-7H,3-5H2,(H2,11,12,13,14) | | Definition date: | 2022-06-14 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | 3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione |
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 | | RK9 | | Name: | N-{5-[(3-cyanophenyl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl}propanamide | | Formula: | C14 H14 N4 O3 S2 | | SMILES: | Cc1nc(NC(=O)CC)sc1S(=O)(=O)Nc1cc(C#N)ccc1 | | InChi: | InChI=1S/C14H14N4O3S2/c1-3-12(19)17-14-16-9(2)13(22-14)23(20,21)18-11-6-4-5-10(7-11)8-15/h4-7,18H,3H2,1-2H3,(H,16,17,19) | | Definition date: | 2022-06-23 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | N-{5-[(3-cyanophenyl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl}propanamide |
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 | | RKI | | Name: | (3-{[(thieno[3,2-d]pyrimidine-4-carbonyl)amino]methyl}phenyl)acetic acid | | Formula: | C16 H13 N3 O3 S | | SMILES: | O=C(O)Cc1cccc(c1)CNC(=O)c1ncnc2ccsc12 | | InChi: | InChI=1S/C16H13N3O3S/c20-13(21)7-10-2-1-3-11(6-10)8-17-16(22)14-15-12(4-5-23-15)18-9-19-14/h1-6,9H,7-8H2,(H,17,22)(H,20,21) | | Definition date: | 2022-06-23 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | (3-{[(thieno[3,2-d]pyrimidine-4-carbonyl)amino]methyl}phenyl)acetic acid |
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 | | RKU | | Name: | (3S)-3-(4-bromophenyl)-3-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]propanoic acid | | Formula: | C17 H13 Br F N3 O3 | | SMILES: | Brc1ccc(cc1)C(CC(=O)O)NC(=O)c1cc(F)cc2[NH]cnc12 | | InChi: | InChI=1S/C17H13BrFN3O3/c18-10-3-1-9(2-4-10)13(7-15(23)24)22-17(25)12-5-11(19)6-14-16(12)21-8-20-14/h1-6,8,13H,7H2,(H,20,21)(H,22,25)(H,23,24)/t13-/m0/s1 | | Definition date: | 2022-06-23 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | (3S)-3-(4-bromophenyl)-3-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]propanoic acid |
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 | | RL5 | | Name: | 1-(2-{[2-(ethylamino)-1,3-thiazole-5-carbonyl]amino}ethyl)-1H-imidazole-4-carboxylic acid | | Formula: | C12 H15 N5 O3 S | | SMILES: | CCNc1ncc(s1)C(=O)NCCn1cc(nc1)C(=O)O | | InChi: | InChI=1S/C12H15N5O3S/c1-2-13-12-15-5-9(21-12)10(18)14-3-4-17-6-8(11(19)20)16-7-17/h5-7H,2-4H2,1H3,(H,13,15)(H,14,18)(H,19,20) | | Definition date: | 2022-06-23 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | 1-(2-{[2-(ethylamino)-1,3-thiazole-5-carbonyl]amino}ethyl)-1H-imidazole-4-carboxylic acid |
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 | | 2I7 | | Name: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(3-{[3-methyl-5-(pyrimidin-2-yl)anilino]methyl}phenyl)methyl]piperidine-3,4,5-triol | | Formula: | C25 H30 N4 O4 | | SMILES: | Cc1cc(cc(c1)NCc1cc(CN2CC(O)C(O)C(O)C2CO)ccc1)c1ncccn1 | | InChi: | InChI=1S/C25H30N4O4/c1-16-8-19(25-26-6-3-7-27-25)11-20(9-16)28-12-17-4-2-5-18(10-17)13-29-14-22(31)24(33)23(32)21(29)15-30/h2-11,21-24,28,30-33H,12-15H2,1H3/t21-,22+,23-,24-/m1/s1 | | Definition date: | 2021-06-28 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(3-{[3-methyl-5-(pyrimidin-2-yl)anilino]methyl}phenyl)methyl]piperidine-3,4,5-triol |
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 | | 3IQ | | Name: | (3R)-3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-1-ium | | Formula: | C13 H16 N3 | | SMILES: | CC1C=C(C[NH2+]C1)c1c[NH]c2ncccc21 | | InChi: | InChI=1S/C13H15N3/c1-9-5-10(7-14-6-9)12-8-16-13-11(12)3-2-4-15-13/h2-5,8-9,14H,6-7H2,1H3,(H,15,16)/p+1/t9-/m1/s1 | | Definition date: | 2021-07-06 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | (3R)-3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-1-ium |
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 | | 7Z8 | | Name: | N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexyl]nonanamide | | Formula: | C16 H33 N O6 | | SMILES: | CCCCCCCCC(=O)N(C)C[CH](O)[CH](O)[CH](O)[CH](O)CO | | InChi: | InChI=1S/C16H33NO6/c1-3-4-5-6-7-8-9-14(21)17(2)10-12(19)15(22)16(23)13(20)11-18/h12-13,15-16,18-20,22-23H,3-11H2,1-2H3/t12-,13+,15+,16+/m0/s1 | | Synonyms: | MEGA-9 | | Definition date: | 2022-03-02 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | ~{N}-methyl-~{N}-[(2~{S},3~{R},4~{R},5~{R})-2,3,4,5,6-pentakis(oxidanyl)hexyl]nonanamide |
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 | | 3YJ | | Name: | 11-[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]-N-methyl-N-propylundecanamide | | Formula: | C33 H53 N O3 | | SMILES: | CCCN(C)C(=O)CCCCCCCCCCC1Cc2cc(O)ccc2C2CCC3(C)C(CCC3O)C21 | | InChi: | InChI=1S/C33H53NO3/c1-4-21-34(3)31(37)14-12-10-8-6-5-7-9-11-13-24-22-25-23-26(35)15-16-27(25)28-19-20-33(2)29(32(24)28)17-18-30(33)36/h15-16,23-24,28-30,32,35-36H,4-14,17-22H2,1-3H3/t24-,28-,29+,30+,32-,33+/m1/s1 | | Definition date: | 2021-07-07 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | 11-[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]-N-methyl-N-propylundecanamide |
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 | | 7QC | | Name: | 4-[5-[4-(aminomethyl)-2,6-dimethoxy-phenyl]-3-methyl-imidazol-4-yl]benzenecarbonitrile | | Formula: | C20 H20 N4 O2 | | SMILES: | COc1cc(CN)cc(OC)c1c2ncn(C)c2c3ccc(cc3)C#N | | InChi: | InChI=1S/C20H20N4O2/c1-24-12-23-19(20(24)15-6-4-13(10-21)5-7-15)18-16(25-2)8-14(11-22)9-17(18)26-3/h4-9,12H,11,22H2,1-3H3 | | Definition date: | 2021-10-13 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | 4-[5-[4-(aminomethyl)-2,6-dimethoxy-phenyl]-3-methyl-imidazol-4-yl]benzenecarbonitrile |
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 | | C8I | | Name: | (3S)-3-(4-chlorophenyl)-N,5-dihydroxypentanamide | | Formula: | C11 H14 Cl N O3 | | SMILES: | Clc1ccc(cc1)C(CCO)CC(=O)NO | | InChi: | InChI=1S/C11H14ClNO3/c12-10-3-1-8(2-4-10)9(5-6-14)7-11(15)13-16/h1-4,9,14,16H,5-7H2,(H,13,15)/t9-/m0/s1 | | Definition date: | 2021-06-07 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | (3S)-3-(4-chlorophenyl)-N,5-dihydroxypentanamide |
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 | | B6V | | Name: | (2~{R},4~{S})-6-ethyl-2-[(2~{E})-2-hydroxyiminoethyl]-2,8-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one | | Formula: | C21 H27 N3 O3 | | SMILES: | CCN1C(=O)C2=C(O[C](C)(CC=NO)C[CH]2C=C(C)C)c3ccc(C)nc13 | | InChi: | InChI=1S/C21H27N3O3/c1-6-24-19-16(8-7-14(4)23-19)18-17(20(24)25)15(11-13(2)3)12-21(5,27-18)9-10-22-26/h7-8,10-11,15,26H,6,9,12H2,1-5H3/b22-10+/t15-,21+/m1/s1 | | Definition date: | 2022-03-25 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | (2~{R},4~{S})-6-ethyl-2-[(2~{E})-2-hydroxyiminoethyl]-2,8-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one |
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 | | 5YR | | Name: | 10-{[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]sulfanyl}-N-methyl-N-propyldecanamide | | Formula: | C32 H51 N O3 S | | SMILES: | CCCN(C)C(=O)CCCCCCCCCSC1Cc2cc(O)ccc2C2CCC3(C)C(O)CCC3C21 | | InChi: | InChI=1S/C32H51NO3S/c1-4-19-33(3)30(36)12-10-8-6-5-7-9-11-20-37-28-22-23-21-24(34)13-14-25(23)26-17-18-32(2)27(31(26)28)15-16-29(32)35/h13-14,21,26-29,31,34-35H,4-12,15-20,22H2,1-3H3/t26-,27-,28+,29-,31+,32-/m0/s1 | | Definition date: | 2021-07-27 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | 10-{[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]sulfanyl}-N-methyl-N-propyldecanamide |
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 | | 5ZH | | Name: | 8-(6-methoxypyridin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-5H-[1,2,3]triazolo[4,5-c]quinolin-4-one | | Formula: | C26 H22 F3 N7 O2 | | SMILES: | COc1ccc(cn1)c2ccc3NC(=O)c4nnn(c5ccc(N6CCNCC6)c(c5)C(F)(F)F)c4c3c2 | | InChi: | InChI=1S/C26H22F3N7O2/c1-38-22-7-3-16(14-31-22)15-2-5-20-18(12-15)24-23(25(37)32-20)33-34-36(24)17-4-6-21(19(13-17)26(27,28)29)35-10-8-30-9-11-35/h2-7,12-14,30H,8-11H2,1H3,(H,32,37) | | Definition date: | 2021-09-03 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | 8-(6-methoxypyridin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-5~{H}-[1,2,3]triazolo[4,5-c]quinolin-4-one |
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