| SKB | Name: | (E)-3-phenyl-1-(3-(trifluoromethyl)phenyl)prop-2-en-1-one | Formula: | C16 H11 F3 O | SMILES: | FC(F)(F)c1cccc(c1)C(=O)C=Cc2ccccc2 | InChi: | InChI=1S/C16H11F3O/c17-16(18,19)14-8-4-7-13(11-14)15(20)10-9-12-5-2-1-3-6-12/h1-11H/b10-9+ | Synonyms: | (~{E})-3-phenyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one | Definition date: | 2020-11-23 | Last modified: | 2021-10-29 | Release date: | 2021-11-03 | Identifier: | (~{E})-3-phenyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one |
|
| 0IM | Name: | 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid | Formula: | C11 H7 F3 N2 O2 | SMILES: | OC(=O)c1cnn(c2ccccc2)c1C(F)(F)F | InChi: | InChI=1S/C11H7F3N2O2/c12-11(13,14)9-8(10(17)18)6-15-16(9)7-4-2-1-3-5-7/h1-6H,(H,17,18) | Definition date: | 2021-06-07 | Last modified: | 2021-10-29 | Release date: | 2021-11-03 | Identifier: | 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid |
|
| 0JI | Name: | 5-methyl-1-phenyl-1,2,3-triazole-4-carboxylic acid | Formula: | C10 H9 N3 O2 | SMILES: | Cc1n(nnc1C(O)=O)c2ccccc2 | InChi: | InChI=1S/C10H9N3O2/c1-7-9(10(14)15)11-12-13(7)8-5-3-2-4-6-8/h2-6H,1H3,(H,14,15) | Definition date: | 2021-06-10 | Last modified: | 2021-10-29 | Release date: | 2021-11-03 | Identifier: | 5-methyl-1-phenyl-1,2,3-triazole-4-carboxylic acid |
|
| GZM | Name: | 4-[(3',5'-dichloro[1,1'-biphenyl]-4-yl)methyl]-N-ethyl-1-(methoxyacetyl)piperidine-4-carboxamide | Formula: | C24 H28 Cl2 N2 O3 | SMILES: | O=C(COC)N1CCC(Cc2ccc(cc2)c2cc(Cl)cc(Cl)c2)(CC1)C(=O)NCC | InChi: | InChI=1S/C24H28Cl2N2O3/c1-3-27-23(30)24(8-10-28(11-9-24)22(29)16-31-2)15-17-4-6-18(7-5-17)19-12-20(25)14-21(26)13-19/h4-7,12-14H,3,8-11,15-16H2,1-2H3,(H,27,30) | Definition date: | 2018-06-08 | Last modified: | 2021-10-29 | Release date: | 2021-11-03 | Identifier: | 4-[(3',5'-dichloro[1,1'-biphenyl]-4-yl)methyl]-N-ethyl-1-(methoxyacetyl)piperidine-4-carboxamide |
|
| 3I3 | Name: | 4-[7-(methanesulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine | Formula: | C19 H20 F3 N5 O2 S | SMILES: | CS(=O)(=O)c1cccc2c1[NH]cc2c1nc(ncc1C(F)(F)F)NC1CCCNC1 | InChi: | InChI=1S/C19H20F3N5O2S/c1-30(28,29)15-6-2-5-12-13(9-24-17(12)15)16-14(19(20,21)22)10-25-18(27-16)26-11-4-3-7-23-8-11/h2,5-6,9-11,23-24H,3-4,7-8H2,1H3,(H,25,26,27)/t11-/m0/s1 | Definition date: | 2021-07-05 | Last modified: | 2021-10-29 | Release date: | 2021-11-03 | Identifier: | 4-[7-(methanesulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine |
|
| 5H0 | Name: | (2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate | Formula: | C22 H26 N2 O4 S | SMILES: | CN(C)CCN1c2ccccc2SC(C(OC(C)=O)C1=O)c1ccc(OC)cc1 | InChi: | InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m0/s1 | Definition date: | 2021-07-19 | Last modified: | 2021-10-29 | Release date: | 2021-11-03 | Identifier: | (2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate |
|
| 5I4 | Name: | ~{N}-[3-[5-(2-azanylpyrimidin-4-yl)-2-[(3~{S})-morpholin-3-yl]-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]-2,5-bis(fluoranyl)benzenesulfonamide | Formula: | C23 H19 F3 N6 O3 S2 | SMILES: | Nc1nccc(n1)c2sc(nc2c3cccc(N[S](=O)(=O)c4cc(F)ccc4F)c3F)[CH]5COCCN5 | InChi: | InChI=1S/C23H19F3N6O3S2/c24-12-4-5-14(25)18(10-12)37(33,34)32-15-3-1-2-13(19(15)26)20-21(16-6-7-29-23(27)30-16)36-22(31-20)17-11-35-9-8-28-17/h1-7,10,17,28,32H,8-9,11H2,(H2,27,29,30)/t17-/m0/s1 | Definition date: | 2021-07-09 | Last modified: | 2021-10-29 | Release date: | 2021-11-03 | Identifier: | ~{N}-[3-[5-(2-azanylpyrimidin-4-yl)-2-[(3~{S})-morpholin-3-yl]-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]-2,5-bis(fluoranyl)benzenesulfonamide |
|
| 6I7 | Name: | 5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazole | Formula: | C25 H29 Cl N2 O2 | SMILES: | COc1ccccc1n2nc(cc2c3ccc(Cl)cc3)C4CC(C)(C)OC(C)(C)C4 | InChi: | InChI=1S/C25H29ClN2O2/c1-24(2)15-18(16-25(3,4)30-24)20-14-22(17-10-12-19(26)13-11-17)28(27-20)21-8-6-7-9-23(21)29-5/h6-14,18H,15-16H2,1-5H3 | Definition date: | 2021-09-14 | Last modified: | 2021-10-29 | Release date: | 2021-11-03 | Identifier: | 5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazole |
|
| 6IX | Name: | (2~{S})-~{N}-[(2~{S})-1-(~{tert}-butylamino)-1-oxidanylidene-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-~{tert}-butylphenyl)methyl-methyl-amino]-4-methyl-pentanamide | Formula: | C38 H53 N3 O3 | SMILES: | CC(C)C[CH](N(C)Cc1ccc(cc1)C(C)(C)C)C(=O)N[CH](Cc2ccc(OCc3ccccc3)cc2)C(=O)NC(C)(C)C | InChi: | InChI=1S/C38H53N3O3/c1-27(2)23-34(41(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)39-33(35(42)40-38(6,7)8)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H,39,43)(H,40,42)/t33-,34-/m0/s1 | Definition date: | 2021-09-21 | Last modified: | 2021-10-29 | Release date: | 2021-11-03 | Identifier: | (2~{S})-~{N}-[(2~{S})-1-(~{tert}-butylamino)-1-oxidanylidene-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-~{tert}-butylphenyl)methyl-methyl-amino]-4-methyl-pentanamide |
|
| 79I | Name: | 3-[(2S)-2-azanyl-3-azanylidene-propyl]pyrrolidin-2-one | Formula: | C7 H13 N3 O | SMILES: | N[CH](C[CH]1CCNC1=O)C=N | InChi: | InChI=1S/C7H13N3O/c8-4-6(9)3-5-1-2-10-7(5)11/h4-6,8H,1-3,9H2,(H,10,11)/b8-4+/t5-,6-/m0/s1 | Definition date: | 2021-09-28 | Last modified: | 2021-10-29 | Release date: | 2021-11-03 | Identifier: | (3~{S})-3-[(2~{S})-2-azanyl-3-azanylidene-propyl]pyrrolidin-2-one |
|
| 86C | Name: | 4-[5-(2-chloro-6-fluoroanilino)-6-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-(oxetan-3-yl)thiophene-2-carboxamide | Formula: | C21 H17 Cl F N5 O2 S | SMILES: | Fc1cccc(Cl)c1Nc1cc2cnn(c3cc(sc3)C(=O)NC3COC3)c2nc1C | InChi: | InChI=1S/C21H17ClFN5O2S/c1-11-17(27-19-15(22)3-2-4-16(19)23)5-12-7-24-28(20(12)25-11)14-6-18(31-10-14)21(29)26-13-8-30-9-13/h2-7,10,13,27H,8-9H2,1H3,(H,26,29) | Definition date: | 2021-09-08 | Last modified: | 2021-10-29 | Release date: | 2021-11-03 | Identifier: | 4-[5-(2-chloro-6-fluoroanilino)-6-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-(oxetan-3-yl)thiophene-2-carboxamide |
|
| 1I8 | Name: | (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxidanylidene-propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide | Formula: | C33 H41 Cl N6 O2 | SMILES: | Clc1ccc(C[CH](NC(=O)[CH]2Cc3ccccc3CN2)C(=O)N4CCC(CC4)(Cn5cncn5)C6CCCCC6)cc1 | InChi: | InChI=1S/C33H41ClN6O2/c34-28-12-10-24(11-13-28)18-30(38-31(41)29-19-25-6-4-5-7-26(25)20-36-29)32(42)39-16-14-33(15-17-39,21-40-23-35-22-37-40)27-8-2-1-3-9-27/h4-7,10-13,22-23,27,29-30,36H,1-3,8-9,14-21H2,(H,38,41)/t29-,30-/m1/s1 | Definition date: | 2021-06-23 | Last modified: | 2021-10-29 | Release date: | 2021-11-03 | Identifier: | (3~{R})-~{N}-[(2~{R})-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxidanylidene-propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide |
|
| 1J0 | Name: | Collinone | Formula: | C27 H18 O12 | SMILES: | COC1=CC(=O)C2=C(C1=O)C(=O)C3=C(O)[C]4(O)c5c(O)c6C(=O)OC(=Cc6cc5CC[C]4(O)C(=C3C2=O)O)C | InChi: | InChI=1S/C27H18O12/c1-8-5-10-6-9-3-4-26(36)23(33)16-17(24(34)27(26,37)18(9)22(32)13(10)25(35)39-8)21(31)15-14(20(16)30)11(28)7-12(38-2)19(15)29/h5-7,32-34,36-37H,3-4H2,1-2H3/t26-,27+/m0/s1 | Synonyms: | 135469160 | Definition date: | 2021-06-12 | Last modified: | 2021-10-29 | Release date: | 2021-11-03 |
|
| 1JW | Name: | (2S)-hexane-1,2,6-triol | Formula: | C6 H14 O3 | SMILES: | OCCCC[CH](O)CO | InChi: | InChI=1S/C6H14O3/c7-4-2-1-3-6(9)5-8/h6-9H,1-5H2/t6-/m0/s1 | Synonyms: | (-)-1,2,6-Hexanetriol | Definition date: | 2021-06-12 | Last modified: | 2021-10-29 | Release date: | 2021-11-03 | Identifier: | (2~{S})-hexane-1,2,6-triol |
|
| PG1 | Name: | PENICILLIN G ACYL-SERINE | Formula: | C19 H23 N3 O7 S | SMILES: | O=C(NC(C(=O)OCC(C([O-])=O)N)C1SC(C(N1)C([O-])=O)(C)C)Cc2ccccc2 | InChi: | InChI=1S/C19H25N3O7S/c1-19(2)14(17(26)27)22-15(30-19)13(18(28)29-9-11(20)16(24)25)21-12(23)8-10-6-4-3-5-7-10/h3-7,11,13-15,22H,8-9,20H2,1-2H3,(H,21,23)(H,24,25)(H,26,27)/p-2/t11-,13-,14-,15+/m0/s1 | Definition date: | 2002-10-07 | Last modified: | 2021-10-28 | Identifier: | (2R,4S)-2-{(1R)-2-[(2S)-2-amino-2-carboxylatoethoxy]-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylate |
|
| 98 | Name: | (4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one | Formula: | C10 H12 N2 O | SMILES: | CC1Nc2c(NC(C1)=O)cccc2 | InChi: | InChI=1S/C10H12N2O/c1-7-6-10(13)12-9-5-3-2-4-8(9)11-7/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m1/s1 | Definition date: | 2015-03-12 | Last modified: | 2021-10-26 | Release date: | 2016-04-20 | Identifier: | (4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one |
|
| 986 | Name: | (4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one | Formula: | C10 H12 N2 O | SMILES: | CC1Nc2c(NC(C1)=O)cccc2 | InChi: | InChI=1S/C10H12N2O/c1-7-6-10(13)12-9-5-3-2-4-8(9)11-7/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m1/s1 | Definition date: | 2015-03-12 | Last modified: | 2021-10-26 | Release date: | 2016-04-20 | Identifier: | (4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one |
|
| ZHJ | Name: | 5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-phenyl-1,6-dihydropyrimidine-4-carboxamide | Formula: | C20 H19 N3 O5 | SMILES: | OC1=C(N=C(NC1=O)c1ccccc1)C(=O)NCCc1ccc(O)c(OC)c1 | InChi: | InChI=1S/C20H19N3O5/c1-28-15-11-12(7-8-14(15)24)9-10-21-19(26)16-17(25)20(27)23-18(22-16)13-5-3-2-4-6-13/h2-8,11,24-25H,9-10H2,1H3,(H,21,26)(H,22,23,27) | Definition date: | 2021-04-28 | Last modified: | 2021-10-22 | Release date: | 2021-10-27 | Identifier: | 5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-phenyl-1,6-dihydropyrimidine-4-carboxamide |
|
| UT5 | Name: | N-((1R,3R)-3-(7-(4-fluoro-2-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-yl)cyclopentyl)acetamide | Formula: | C20 H21 F N4 O2 | SMILES: | COc1cc(F)ccc1c2ccnc3nc([nH]c23)[CH]4CC[CH](C4)NC(C)=O | InChi: | InChI=1S/C20H21FN4O2/c1-11(26)23-14-5-3-12(9-14)19-24-18-16(7-8-22-20(18)25-19)15-6-4-13(21)10-17(15)27-2/h4,6-8,10,12,14H,3,5,9H2,1-2H3,(H,23,26)(H,22,24,25)/t12-,14-/m1/s1 | Synonyms: | ~{N}-[(1~{R},3~{R})-3-[7-(4-fluoranyl-2-methoxy-phenyl)-1~{H}-imidazo[4,5-b]pyridin-2-yl]cyclopentyl]ethanamide | Definition date: | 2021-03-17 | Last modified: | 2021-10-22 | Release date: | 2021-10-27 | Identifier: | ~{N}-[(1~{R},3~{R})-3-[7-(4-fluoranyl-2-methoxy-phenyl)-1~{H}-imidazo[4,5-b]pyridin-2-yl]cyclopentyl]ethanamide |
|
| LIG | Name: | 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE | Formula: | C15 H11 N3 | SMILES: | n4ccc(c1c3c(nn1)c2ccccc2C3)cc4 | InChi: | InChI=1S/C15H11N3/c1-2-4-12-11(3-1)9-13-14(17-18-15(12)13)10-5-7-16-8-6-10/h1-8H,9H2,(H,17,18) | Definition date: | 2001-09-17 | Last modified: | 2021-10-22 | Identifier: | 3-pyridin-4-yl-2,4-dihydroindeno[1,2-c]pyrazole |
|
| UH5 | Name: | 3-Aminopropyl 2-deoxy-2-(4-phenyl-1,2,3-triazol-1-yl)-alpha-D-mannopyranoside | Formula: | C17 H24 N4 O5 | SMILES: | NCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1n2cc(nn2)c3ccccc3 | InChi: | InChI=1S/C17H24N4O5/c18-7-4-8-25-17-14(16(24)15(23)13(10-22)26-17)21-9-12(19-20-21)11-5-2-1-3-6-11/h1-3,5-6,9,13-17,22-24H,4,7-8,10,18H2/t13-,14+,15-,16-,17+/m1/s1 | Synonyms: | (2~{R},3~{S},4~{R},5~{S},6~{S})-6-(3-azanylpropoxy)-2-(hydroxymethyl)-5-(4-phenyl-1,2,3-triazol-1-yl)oxane-3,4-diol | Definition date: | 2021-02-23 | Last modified: | 2021-10-22 | Release date: | 2021-10-27 | Identifier: | (2~{R},3~{S},4~{R},5~{S},6~{S})-6-(3-azanylpropoxy)-2-(hydroxymethyl)-5-(4-phenyl-1,2,3-triazol-1-yl)oxane-3,4-diol |
|
| UH8 | Name: | Methyl 2-deoxy-2-(4-(pyridine-3-yl))-1,2,3-triazol-1-yl)-alpha-D-mannopyranoside | Formula: | C14 H18 N4 O5 | SMILES: | CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1n2cc(nn2)c3cccnc3 | InChi: | InChI=1S/C14H18N4O5/c1-22-14-11(13(21)12(20)10(7-19)23-14)18-6-9(16-17-18)8-3-2-4-15-5-8/h2-6,10-14,19-21H,7H2,1H3/t10-,11+,12-,13-,14+/m1/s1 | Synonyms: | (2~{R},3~{S},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-methoxy-5-(4-pyridin-3-yl-1,2,3-triazol-1-yl)oxane-3,4-diol | Definition date: | 2021-02-23 | Last modified: | 2021-10-22 | Release date: | 2021-10-27 | Identifier: | (2~{R},3~{S},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-methoxy-5-(4-pyridin-3-yl-1,2,3-triazol-1-yl)oxane-3,4-diol |
|
| UZW | Name: | ~{N}-oxidanyl-4-[(5-thiophen-2-yl-1,2,3,4-tetrazol-1-yl)methyl]benzamide | Formula: | C13 H11 N5 O2 S | SMILES: | ONC(=O)c1ccc(Cn2nnnc2c3sccc3)cc1 | InChi: | InChI=1S/C13H11N5O2S/c19-13(15-20)10-5-3-9(4-6-10)8-18-12(14-16-17-18)11-2-1-7-21-11/h1-7,20H,8H2,(H,15,19) | Definition date: | 2021-03-31 | Last modified: | 2021-10-22 | Release date: | 2021-10-27 | Identifier: | ~{N}-oxidanyl-4-[(5-thiophen-2-yl-1,2,3,4-tetrazol-1-yl)methyl]benzamide |
|
| V05 | Name: | 3,5-bis(fluoranyl)-~{N}-oxidanyl-4-[(5-pyrimidin-2-yl-1,2,3,4-tetrazol-2-yl)methyl]benzamide | Formula: | C13 H9 F2 N7 O2 | SMILES: | ONC(=O)c1cc(F)c(Cn2nnc(n2)c3ncccn3)c(F)c1 | InChi: | InChI=1S/C13H9F2N7O2/c14-9-4-7(13(23)20-24)5-10(15)8(9)6-22-19-12(18-21-22)11-16-2-1-3-17-11/h1-5,24H,6H2,(H,20,23) | Definition date: | 2021-03-31 | Last modified: | 2021-10-22 | Release date: | 2021-10-27 | Identifier: | 3,5-bis(fluoranyl)-~{N}-oxidanyl-4-[(5-pyrimidin-2-yl-1,2,3,4-tetrazol-2-yl)methyl]benzamide |
|
| XES | Name: | {(1R,2R)-2-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]cyclopentyl}propanedioic acid | Formula: | C16 H16 N4 O5 | SMILES: | C(C1CCCC1C(C(O)=O)C(O)=O)(c2ccc(cc2)c3nnnn3)=O | InChi: | InChI=1S/C16H16N4O5/c21-13(8-4-6-9(7-5-8)14-17-19-20-18-14)11-3-1-2-10(11)12(15(22)23)16(24)25/h4-7,10-12H,1-3H2,(H,22,23)(H,24,25)(H,17,18,19,20)/t10-,11-/m1/s1 | Definition date: | 2020-12-15 | Last modified: | 2021-10-22 | Release date: | 2021-10-27 | Identifier: | {(1R,2R)-2-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]cyclopentyl}propanedioic acid |
|