 | | OU2 | | Name: | 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(ethylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide | | Formula: | C30 H38 N6 O3 | | SMILES: | CCNC(=O)[CH](CCC1CCCCC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2 | | InChi: | InChI=1S/C30H38N6O3/c1-2-32-30(39)26(18-15-21-9-5-3-6-10-21)35-28(37)23-16-13-22(14-17-23)19-33-29(38)25-20-34-36(27(25)31)24-11-7-4-8-12-24/h4,7-8,11-14,16-17,20-21,26H,2-3,5-6,9-10,15,18-19,31H2,1H3,(H,32,39)(H,33,38)(H,35,37)/t26-/m0/s1 | | Definition date: | 2020-04-05 | | Last modified: | 2020-04-10 | | Release date: | 2020-04-15 | | Identifier: | 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(ethylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide |
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 | | KDZ | | Name: | (3~{R})-2,2-bis(oxidanyl)-3-(phenylmethylsulfanyl)-3,4-dihydro-1,2-benzoxaborinin-2-ium-8-carboxylic acid | | Formula: | C16 H16 B O5 S | | SMILES: | OC(=O)c1cccc2C[CH](SCc3ccccc3)[B-](O)(O)Oc12 | | InChi: | InChI=1S/C16H16BO5S/c18-16(19)13-8-4-7-12-9-14(17(20,21)22-15(12)13)23-10-11-5-2-1-3-6-11/h1-8,14,20-21H,9-10H2,(H,18,19)/q-1/t14-/m0/s1 | | Definition date: | 2019-05-14 | | Last modified: | 2020-04-09 | | Release date: | 2020-03-25 | | Identifier: | (4~{R})-3,3-bis(oxidanyl)-4-(phenylmethylsulfanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid |
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 | | IEF | | Name: | propan-2-yl (R)-tridec-12-en-1-ylphosphonofluoridate | | Formula: | C16 H32 F O2 P | | SMILES: | FP(=O)(OC(C)C)CCCCCCCCCCCC=C | | InChi: | InChI=1S/C16H32FO2P/c1-4-5-6-7-8-9-10-11-12-13-14-15-20(17,18)19-16(2)3/h4,16H,1,5-15H2,2-3H3/t20-/m1/s1 | | Definition date: | 2014-12-11 | | Last modified: | 2020-04-08 | | Release date: | 2015-03-11 | | Identifier: | propan-2-yl (R)-tridec-12-en-1-ylphosphonofluoridate |
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 | | 3CK | | Name: | beta-D-tagatofuranosyl alpha-D-glucopyranoside | | Formula: | C12 H22 O11 | | SMILES: | O1C(CO)C(O)C(O)C(O)C1OC2(OC(C(O)C2O)CO)CO | | InChi: | InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7+,8+,9-,10+,11-,12+/m1/s1 | | Definition date: | 2014-07-28 | | Last modified: | 2020-04-08 | | Release date: | 2014-08-06 | | Identifier: | beta-D-tagatofuranosyl alpha-D-glucopyranoside |
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 | | 29E | | Name: | (3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine | | Formula: | C18 H19 N O S | | SMILES: | O(c1cccc2c1cccc2)C(c3sccc3)CCNC | | InChi: | InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1 | | Synonyms: | Duloxetine | | Definition date: | 2013-09-11 | | Last modified: | 2020-04-05 | | Release date: | 2013-10-16 | | Identifier: | (3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine |
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 | | TQS | | Name: | (4R,4aR,7aS,9R)-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol | | Formula: | C12 H17 N3 O2 | | SMILES: | N2(C13C(CNC1)CC2c4c(C3O)c(no4)C)C | | InChi: | InChI=1S/C12H17N3O2/c1-6-9-10(17-14-6)8-3-7-4-13-5-12(7,11(9)16)15(8)2/h7-8,11,13,16H,3-5H2,1-2H3/t7-,8+,11+,12-/m0/s1 | | Definition date: | 2020-03-30 | | Last modified: | 2020-04-03 | | Release date: | 2020-04-08 | | Identifier: | (4R,4aR,7aS,9R)-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol |
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 | | R1V | | Name: | N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-L-glutamic acid | | Formula: | C15 H25 N O4 | | SMILES: | CC(C)=[C@H]CCC(C)=[C@H]CNC(C(O)=O)CCC(=O)O | | InChi: | InChI=1S/C15H25NO4/c1-11(2)5-4-6-12(3)9-10-16-13(15(19)20)7-8-14(17)18/h5,9,13,16H,4,6-8,10H2,1-3H3,(H,17,18)(H,19,20)/b12-9+/t13-/m0/s1 | | Definition date: | 2020-01-23 | | Last modified: | 2020-04-03 | | Release date: | 2020-04-08 | | Identifier: | N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-L-glutamic acid |
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 | | RGD | | Name: | cyclobutyl[(2S,3aS,6aS)-6a-(2-hydroxyethyl)-2-(hydroxymethyl)hexahydro-5H-furo[2,3-c]pyrrol-5-yl]methanone | | Formula: | C14 H23 N O4 | | SMILES: | C2(OC1(CCO)CN(CC1C2)C(C3CCC3)=O)CO | | InChi: | InChI=1S/C14H23NO4/c16-5-4-14-9-15(13(18)10-2-1-3-10)7-11(14)6-12(8-17)19-14/h10-12,16-17H,1-9H2/t11-,12-,14+/m0/s1 | | Definition date: | 2020-02-12 | | Last modified: | 2020-04-03 | | Release date: | 2020-04-08 | | Identifier: | cyclobutyl[(2S,3aS,6aS)-6a-(2-hydroxyethyl)-2-(hydroxymethyl)hexahydro-5H-furo[2,3-c]pyrrol-5-yl]methanone |
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 | | RGM | | Name: | (3aS,8S,9aS)-2-acetyl-10-methyl-2,3,6,8,9,9a-hexahydro-3a,8-epiminocyclohepta[1,2-c:4,5-c']dipyrrol-4(1H)-one | | Formula: | C14 H17 N3 O2 | | SMILES: | C1(=O)C43C(CC(c2cncc12)N3C)CN(C(C)=O)C4 | | InChi: | InChI=1S/C14H17N3O2/c1-8(18)17-6-9-3-12-10-4-15-5-11(10)13(19)14(9,7-17)16(12)2/h4-5,9,12,15H,3,6-7H2,1-2H3/t9-,12-,14+/m0/s1 | | Definition date: | 2020-02-12 | | Last modified: | 2020-04-03 | | Release date: | 2020-04-08 | | Identifier: | (3aS,8S,9aS)-2-acetyl-10-methyl-2,3,6,8,9,9a-hexahydro-3a,8-epiminocyclohepta[1,2-c:4,5-c']dipyrrol-4(1H)-one |
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 | | RGV | | Name: | (3aS,8S,9aS)-10-methyl-4-oxo-1,4,6,8,9,9a-hexahydro-3a,8-epiminocyclohepta[1,2-c:4,5-c']dipyrrole-2(3H)-carbaldehyde | | Formula: | C13 H15 N3 O2 | | SMILES: | C1(=O)c4cncc4C3CC2C1(CN(C=O)C2)N3C | | InChi: | InChI=1S/C13H15N3O2/c1-15-11-2-8-5-16(7-17)6-13(8,15)12(18)10-4-14-3-9(10)11/h3-4,7-8,11,14H,2,5-6H2,1H3/t8-,11-,13+/m0/s1 | | Definition date: | 2020-02-12 | | Last modified: | 2020-04-03 | | Release date: | 2020-04-08 | | Identifier: | (3aS,8S,9aS)-10-methyl-4-oxo-1,4,6,8,9,9a-hexahydro-3a,8-epiminocyclohepta[1,2-c:4,5-c']dipyrrole-2(3H)-carbaldehyde |
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 | | RGY | | Name: | (4R,4aS,7aS,9S)-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol | | Formula: | C12 H17 N3 O2 | | SMILES: | N1(C3c4onc(C)c4C(C12C(CNC2)C3)O)C | | InChi: | InChI=1S/C12H17N3O2/c1-6-9-10(17-14-6)8-3-7-4-13-5-12(7,11(9)16)15(8)2/h7-8,11,13,16H,3-5H2,1-2H3/t7-,8-,11+,12+/m0/s1 | | Definition date: | 2020-02-12 | | Last modified: | 2020-04-03 | | Release date: | 2020-04-08 | | Identifier: | (4R,4aS,7aS,9S)-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol |
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 | | RH7 | | Name: | methyl (5aS,8aS,10S)-8,8a,9,10-tetrahydro-5H-5a,10-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-b]pyrazine-7(6H)-carboxylate | | Formula: | C13 H15 N3 O3 | | SMILES: | c41nccnc1C3CC2CN(C(OC)=O)CC2(O3)C4 | | InChi: | InChI=1S/C13H15N3O3/c1-18-12(17)16-6-8-4-10-11-9(14-2-3-15-11)5-13(8,7-16)19-10/h2-3,8,10H,4-7H2,1H3/t8-,10-,13+/m0/s1 | | Definition date: | 2020-02-12 | | Last modified: | 2020-04-03 | | Release date: | 2020-04-08 | | Identifier: | methyl (5aS,8aS,10S)-8,8a,9,10-tetrahydro-5H-5a,10-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-b]pyrazine-7(6H)-carboxylate |
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 | | RHG | | Name: | (3aR,8S,9aS)-2-[(trifluoromethyl)sulfonyl]decahydro-3a,8-epoxypyrrolo[3,4-c]azocine | | Formula: | C10 H15 F3 N2 O3 S | | SMILES: | C2NCC13C(CN(C1)S(C(F)(F)F)(=O)=O)CC(C2)O3 | | InChi: | InChI=1S/C10H15F3N2O3S/c11-10(12,13)19(16,17)15-4-7-3-8-1-2-14-5-9(7,6-15)18-8/h7-8,14H,1-6H2/t7-,8+,9+/m0/s1 | | Definition date: | 2020-02-12 | | Last modified: | 2020-04-03 | | Release date: | 2020-04-08 | | Identifier: | (3aR,8S,9aS)-2-[(trifluoromethyl)sulfonyl]decahydro-3a,8-epoxypyrrolo[3,4-c]azocine |
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 | | RHV | | Name: | ethyl N-[(2R)-2-(4-methylpyridin-2-yl)propanoyl]glycinate | | Formula: | C13 H18 N2 O3 | | SMILES: | C(C(NCC(OCC)=O)=O)(C)c1cc(C)ccn1 | | InChi: | InChI=1S/C13H18N2O3/c1-4-18-12(16)8-15-13(17)10(3)11-7-9(2)5-6-14-11/h5-7,10H,4,8H2,1-3H3,(H,15,17)/t10-/m1/s1 | | Definition date: | 2020-02-12 | | Last modified: | 2020-04-03 | | Release date: | 2020-04-08 | | Identifier: | ethyl N-[(2R)-2-(4-methylpyridin-2-yl)propanoyl]glycinate |
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 | | RHY | | Name: | 1-[(4aS,7aS,9S)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazol-6(5H)-yl]ethan-1-one | | Formula: | C12 H15 N3 O2 | | SMILES: | C321Cc4c(C(CC1CN(C2)C(C)=O)O3)ncn4 | | InChi: | InChI=1S/C12H15N3O2/c1-7(16)15-4-8-2-10-11-9(13-6-14-11)3-12(8,5-15)17-10/h6,8,10H,2-5H2,1H3,(H,13,14)/t8-,10-,12+/m0/s1 | | Definition date: | 2020-02-12 | | Last modified: | 2020-04-03 | | Release date: | 2020-04-08 | | Identifier: | 1-[(4aS,7aS,9S)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazol-6(5H)-yl]ethan-1-one |
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 | | QPV | | Name: | 3-chloro-N-{4-[1-(propylcarbamoyl)cyclobutyl]phenyl}benzamide | | Formula: | C21 H23 Cl N2 O2 | | SMILES: | C(C3(c1ccc(cc1)NC(c2cccc(c2)Cl)=O)CCC3)(NCCC)=O | | InChi: | InChI=1S/C21H23ClN2O2/c1-2-13-23-20(26)21(11-4-12-21)16-7-9-18(10-8-16)24-19(25)15-5-3-6-17(22)14-15/h3,5-10,14H,2,4,11-13H2,1H3,(H,23,26)(H,24,25) | | Definition date: | 2019-12-06 | | Last modified: | 2020-04-03 | | Release date: | 2020-04-08 | | Identifier: | 3-chloro-N-{4-[1-(propylcarbamoyl)cyclobutyl]phenyl}benzamide |
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 | | R4S | | Name: | N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropanecarboxamide | | Formula: | C18 H22 F N7 O2 | | SMILES: | n1cc(cn1CCO)Nc2ncc(c(n2)N3CC4C(C3)(C4)NC(C5CC5)=O)F | | InChi: | InChI=1S/C18H22FN7O2/c19-14-7-20-17(22-13-6-21-26(9-13)3-4-27)23-15(14)25-8-12-5-18(12,10-25)24-16(28)11-1-2-11/h6-7,9,11-12,27H,1-5,8,10H2,(H,24,28)(H,20,22,23)/t12-,18-/m1/s1 | | Definition date: | 2020-01-30 | | Last modified: | 2020-04-03 | | Release date: | 2020-04-08 | | Identifier: | N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropanecarboxamide |
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 | | R4V | | Name: | (1S)-2,2-difluoro-N-[(1S,5R,6R)-3-{5-fluoro-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide | | Formula: | C18 H20 F3 N7 O | | SMILES: | n1c(ncc(c1N3CC2C(C2C)(C3)NC(C4C(F)(C4)F)=O)F)Nc5cn(nc5)C | | InChi: | InChI=1S/C18H20F3N7O/c1-9-12-7-28(8-17(9,12)26-15(29)11-3-18(11,20)21)14-13(19)5-22-16(25-14)24-10-4-23-27(2)6-10/h4-6,9,11-12H,3,7-8H2,1-2H3,(H,26,29)(H,22,24,25)/t9-,11+,12+,17+/m1/s1 | | Definition date: | 2020-01-30 | | Last modified: | 2020-04-03 | | Release date: | 2020-04-08 | | Identifier: | (1S)-2,2-difluoro-N-[(1S,5R,6R)-3-{5-fluoro-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide |
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 | | R4Y | | Name: | (1S,2S)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide | | Formula: | C19 H21 F N8 O2 | | SMILES: | N(c1cnn(CCO)c1)c2nc(c(cn2)F)N4CC3C(C3)(C4)NC(C5C(C#N)C5)=O | | InChi: | InChI=1S/C19H21FN8O2/c20-15-7-22-18(24-13-6-23-28(9-13)1-2-29)25-16(15)27-8-12-4-19(12,10-27)26-17(30)14-3-11(14)5-21/h6-7,9,11-12,14,29H,1-4,8,10H2,(H,26,30)(H,22,24,25)/t11-,12-,14+,19-/m1/s1 | | Definition date: | 2020-01-30 | | Last modified: | 2020-04-03 | | Release date: | 2020-04-08 | | Identifier: | (1S,2S)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide |
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 | | RJ4 | | Name: | (4aR,7aR,9R)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazole-6(5H)-carbaldehyde | | Formula: | C11 H13 N3 O2 | | SMILES: | O=CN1C[CH]2C[CH]3O[C]2(C1)Cc4[nH]cnc34 | | InChi: | InChI=1S/C11H13N3O2/c15-6-14-3-7-1-9-10-8(12-5-13-10)2-11(7,4-14)16-9/h5-7,9H,1-4H2,(H,12,13)/t7-,9-,11+/m1/s1 | | Definition date: | 2020-02-12 | | Last modified: | 2020-04-03 | | Release date: | 2020-04-08 |
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 | | R5D | | Name: | (1R,2R)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide | | Formula: | C19 H21 F N8 O2 | | SMILES: | N(c1cnn(CCO)c1)c2nc(c(cn2)F)N4CC3C(C3)(C4)NC(C5C(C5)C#N)=O | | InChi: | InChI=1S/C19H21FN8O2/c20-15-7-22-18(24-13-6-23-28(9-13)1-2-29)25-16(15)27-8-12-4-19(12,10-27)26-17(30)14-3-11(14)5-21/h6-7,9,11-12,14,29H,1-4,8,10H2,(H,26,30)(H,22,24,25)/t11-,12+,14+,19+/m0/s1 | | Definition date: | 2020-01-30 | | Last modified: | 2020-04-03 | | Release date: | 2020-04-08 | | Identifier: | (1R,2R)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide |
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 | | RJD | | Name: | (3S,6S)-N~3~-cyclopropyl-N~1~-(cyclopropylmethyl)-3,6-dimethylpiperazine-1,3-dicarboxamide | | Formula: | C15 H26 N4 O2 | | SMILES: | C1(CC1)NC(C3(CN(C(NCC2CC2)=O)C(C)CN3)C)=O | | InChi: | InChI=1S/C15H26N4O2/c1-10-7-17-15(2,13(20)18-12-5-6-12)9-19(10)14(21)16-8-11-3-4-11/h10-12,17H,3-9H2,1-2H3,(H,16,21)(H,18,20)/t10-,15-/m0/s1 | | Definition date: | 2020-02-12 | | Last modified: | 2020-04-03 | | Release date: | 2020-04-08 | | Identifier: | (3S,6S)-N~3~-cyclopropyl-N~1~-(cyclopropylmethyl)-3,6-dimethylpiperazine-1,3-dicarboxamide |
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 | | RJG | | Name: | (3aR,10R,10aR,11aR)-1,2,3,5,10,10a,11,11a-octahydro-3a,10-ethanopyrrolo[3',4':4,5]pyrrolo[1,2-b]isoquinolin-13-one | | Formula: | C16 H18 N2 O | | SMILES: | N13C5CC2CNCC12C(CC5c4c(C3)cccc4)=O | | InChi: | InChI=1S/C16H18N2O/c19-15-6-13-12-4-2-1-3-10(12)8-18-14(13)5-11-7-17-9-16(11,15)18/h1-4,11,13-14,17H,5-9H2/t11-,13-,14-,16+/m1/s1 | | Definition date: | 2020-02-12 | | Last modified: | 2020-04-03 | | Release date: | 2020-04-08 | | Identifier: | (3aR,10R,10aR,11aR)-1,2,3,5,10,10a,11,11a-octahydro-3a,10-ethanopyrrolo[3',4':4,5]pyrrolo[1,2-b]isoquinolin-13-one |
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 | | RJJ | | Name: | (5R)-N-benzyl-5-ethyl-1-methyl-1,4-diazepane-5-carboxamide | | Formula: | C16 H25 N3 O | | SMILES: | c1cc(ccc1)CNC(C2(CC)CCN(C)CCN2)=O | | InChi: | InChI=1S/C16H25N3O/c1-3-16(9-11-19(2)12-10-18-16)15(20)17-13-14-7-5-4-6-8-14/h4-8,18H,3,9-13H2,1-2H3,(H,17,20)/t16-/m1/s1 | | Definition date: | 2020-02-12 | | Last modified: | 2020-04-03 | | Release date: | 2020-04-08 | | Identifier: | (5R)-N-benzyl-5-ethyl-1-methyl-1,4-diazepane-5-carboxamide |
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 | | RK1 | | Name: | (7R)-N-benzyl-1,7-diethyl-2,3,6,7-tetrahydro-1H-1,4-diazepine-7-carboxamide | | Formula: | C17 H25 N3 O | | SMILES: | C(C1(CC=NCCN1CC)C(=O)NCc2ccccc2)C | | InChi: | InChI=1S/C17H25N3O/c1-3-17(10-11-18-12-13-20(17)4-2)16(21)19-14-15-8-6-5-7-9-15/h5-9,11H,3-4,10,12-14H2,1-2H3,(H,19,21)/t17-/m1/s1 | | Definition date: | 2020-02-13 | | Last modified: | 2020-04-03 | | Release date: | 2020-04-08 | | Identifier: | (7R)-N-benzyl-1,7-diethyl-2,3,6,7-tetrahydro-1H-1,4-diazepine-7-carboxamide |
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