| PB0 | Name: | (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl}-4-phenylbutanamide | Formula: | C36 H50 F2 N4 O5 | SMILES: | Fc1cc(cc(F)c1)CC(NC(=O)C(N2C(=O)C(NC(=O)C)(CC2)CC(C)C)CCc3ccccc3)C(O)C4NCC(OCCC)C4 | InChi: | InChI=1S/C36H50F2N4O5/c1-5-15-47-29-20-30(39-22-29)33(44)31(18-26-16-27(37)19-28(38)17-26)40-34(45)32(12-11-25-9-7-6-8-10-25)42-14-13-36(35(42)46,21-23(2)3)41-24(4)43/h6-10,16-17,19,23,29-33,39,44H,5,11-15,18,20-22H2,1-4H3,(H,40,45)(H,41,43)/t29-,30-,31+,32+,33-,36+/m1/s1 | Definition date: | 2011-03-21 | Last modified: | 2011-08-26 | Identifier: | (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl}-4-phenylbutanamide |
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| PB7 | Name: | (2S)-2-{(3S)-3-(acetylamino)-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl}-N-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenylbutan-2-yl}-4-phenylbutanamide | Formula: | C38 H50 N4 O5 | SMILES: | O=C(NC(Cc1ccccc1)C(O)CNCc2cccc(OC)c2)C(N3C(=O)C(NC(=O)C)(CC3)C(C)CC)CCc4ccccc4 | InChi: | InChI=1S/C38H50N4O5/c1-5-27(2)38(41-28(3)43)21-22-42(37(38)46)34(20-19-29-13-8-6-9-14-29)36(45)40-33(24-30-15-10-7-11-16-30)35(44)26-39-25-31-17-12-18-32(23-31)47-4/h6-18,23,27,33-35,39,44H,5,19-22,24-26H2,1-4H3,(H,40,45)(H,41,43)/t27-,33-,34-,35+,38-/m0/s1 | Definition date: | 2011-06-24 | Last modified: | 2011-08-26 | Identifier: | (2S)-2-{(3S)-3-(acetylamino)-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl}-N-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenylbutan-2-yl}-4-phenylbutanamide |
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| 3QV | Name: | 7-hydroxy-2-oxo-2H-chromene-3-carbonitrile | Formula: | C10 H5 N O3 | SMILES: | N#CC1=Cc2c(OC1=O)cc(O)cc2 | InChi: | InChI=1S/C10H5NO3/c11-5-7-3-6-1-2-8(12)4-9(6)14-10(7)13/h1-4,12H | Definition date: | 2011-03-03 | Last modified: | 2011-08-26 | Identifier: | 7-hydroxy-2-oxo-2H-chromene-3-carbonitrile |
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| 3RU | Name: | 3-(2-aminoquinolin-3-yl)-N-(cyclohexylmethyl)propanamide | Formula: | C19 H25 N3 O | SMILES: | O=C(NCC1CCCCC1)CCc2cc3ccccc3nc2N | InChi: | InChI=1S/C19H25N3O/c20-19-16(12-15-8-4-5-9-17(15)22-19)10-11-18(23)21-13-14-6-2-1-3-7-14/h4-5,8-9,12,14H,1-3,6-7,10-11,13H2,(H2,20,22)(H,21,23) | Definition date: | 2011-05-05 | Last modified: | 2011-08-26 | Identifier: | 3-(2-aminoquinolin-3-yl)-N-(cyclohexylmethyl)propanamide |
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| 053 | Name: | 1-[(2-aminopyridin-4-yl)methyl]-3-(2-oxo-1,2-dihydropyridin-3-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid | Formula: | C21 H15 F3 N4 O3 | SMILES: | FC(F)(F)c1cc2c(cc1)n(c(c2C3=CC=CNC3=O)C(=O)O)Cc4ccnc(N)c4 | InChi: | InChI=1S/C21H15F3N4O3/c22-21(23,24)12-3-4-15-14(9-12)17(13-2-1-6-27-19(13)29)18(20(30)31)28(15)10-11-5-7-26-16(25)8-11/h1-9H,10H2,(H2,25,26)(H,27,29)(H,30,31) | Definition date: | 2011-06-28 | Last modified: | 2011-08-26 | Identifier: | 1-[(2-aminopyridin-4-yl)methyl]-3-(2-oxo-1,2-dihydropyridin-3-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid |
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| 054 | Name: | 1-[(2-aminopyridin-4-yl)methyl]-3-(2,4-dioxo-1,2-dihydrothieno[3,4-d]pyrimidin-3(4H)-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid | Formula: | C22 H14 F3 N5 O4 S | SMILES: | FC(F)(F)c1ccc4c(c1)c(N3C(=O)c2cscc2NC3=O)c(C(=O)O)n4Cc5ccnc(N)c5 | InChi: | InChI=1S/C22H14F3N5O4S/c23-22(24,25)11-1-2-15-12(6-11)17(30-19(31)13-8-35-9-14(13)28-21(30)34)18(20(32)33)29(15)7-10-3-4-27-16(26)5-10/h1-6,8-9H,7H2,(H2,26,27)(H,28,34)(H,32,33) | Definition date: | 2011-06-29 | Last modified: | 2011-08-26 | Identifier: | 1-[(2-aminopyridin-4-yl)methyl]-3-(2,4-dioxo-1,2-dihydrothieno[3,4-d]pyrimidin-3(4H)-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid |
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| 058 | Name: | 1-benzyl-5-chloro-3-(2-fluorophenyl)-1H-indole-2-carboxylic acid | Formula: | C22 H15 Cl F N O2 | SMILES: | Fc4ccccc4c2c1cc(Cl)ccc1n(c2C(=O)O)Cc3ccccc3 | InChi: | InChI=1S/C22H15ClFNO2/c23-15-10-11-19-17(12-15)20(16-8-4-5-9-18(16)24)21(22(26)27)25(19)13-14-6-2-1-3-7-14/h1-12H,13H2,(H,26,27) | Definition date: | 2011-06-27 | Last modified: | 2011-08-26 | Identifier: | 1-benzyl-5-chloro-3-(2-fluorophenyl)-1H-indole-2-carboxylic acid |
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| 89P | Name: | 6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)quinoline-2-carboxylic acid | Formula: | C29 H22 Cl2 N2 O4 | SMILES: | O=C(O)c5nc1c(cc(cc1)c4ccc(OCc3c(onc3c2c(Cl)cccc2Cl)C(C)C)cc4)cc5 | InChi: | InChI=1S/C29H22Cl2N2O4/c1-16(2)28-21(27(33-37-28)26-22(30)4-3-5-23(26)31)15-36-20-10-6-17(7-11-20)18-8-12-24-19(14-18)9-13-25(32-24)29(34)35/h3-14,16H,15H2,1-2H3,(H,34,35) | Definition date: | 2010-10-18 | Last modified: | 2011-08-26 | Identifier: | 6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)quinoline-2-carboxylic acid |
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| PD4 | Name: | 6-(6-methoxypyridin-3-yl)-2-[(2-morpholin-4-ylethyl)amino]-4-(2-propoxyethyl)pyrido[2,3-b]pyrazin-3(4H)-one | Formula: | C24 H32 N6 O4 | SMILES: | O=C3N(c4nc(c1ccc(OC)nc1)ccc4N=C3NCCN2CCOCC2)CCOCCC | InChi: | InChI=1S/C24H32N6O4/c1-3-13-33-16-12-30-23-20(6-5-19(28-23)18-4-7-21(32-2)26-17-18)27-22(24(30)31)25-8-9-29-10-14-34-15-11-29/h4-7,17H,3,8-16H2,1-2H3,(H,25,27) | Definition date: | 2009-05-13 | Last modified: | 2011-08-25 | Identifier: | 6-(6-methoxypyridin-3-yl)-2-{[2-(morpholin-4-yl)ethyl]amino}-4-(2-propoxyethyl)pyrido[2,3-b]pyrazin-3(4H)-one |
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| RM8 | Name: | 2-methyl-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1H-indole | Formula: | C19 H22 N4 | SMILES: | n1ccccc1N4CCN(Cc2c(nc3ccccc23)C)CC4 | InChi: | InChI=1S/C19H22N4/c1-15-17(16-6-2-3-7-18(16)21-15)14-22-10-12-23(13-11-22)19-8-4-5-9-20-19/h2-9,21H,10-14H2,1H3 | Definition date: | 2011-07-20 | Last modified: | 2011-08-19 | Identifier: | 2-methyl-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1H-indole |
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| SW1 | Name: | 1-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methanamine | Formula: | C8 H8 N2 S2 | SMILES: | s1cccc1c2nc(cs2)CN | InChi: | InChI=1S/C8H8N2S2/c9-4-6-5-12-8(10-6)7-2-1-3-11-7/h1-3,5H,4,9H2 | Definition date: | 2011-06-08 | Last modified: | 2011-08-19 | Identifier: | 1-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methanamine |
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| SW2 | Name: | 1-[3-(1H-pyrrol-1-yl)phenyl]methanamine | Formula: | C11 H12 N2 | SMILES: | c1ccc(cc1CN)n2cccc2 | InChi: | InChI=1S/C11H12N2/c12-9-10-4-3-5-11(8-10)13-6-1-2-7-13/h1-8H,9,12H2 | Definition date: | 2011-06-08 | Last modified: | 2011-08-19 | Identifier: | 1-[3-(1H-pyrrol-1-yl)phenyl]methanamine |
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| SW3 | Name: | 1-(1,5-dimethyl-1H-pyrazol-3-yl)methanamine | Formula: | C6 H11 N3 | SMILES: | n1c(cc(n1C)C)CN | InChi: | InChI=1S/C6H11N3/c1-5-3-6(4-7)8-9(5)2/h3H,4,7H2,1-2H3 | Definition date: | 2011-06-08 | Last modified: | 2011-08-19 | Identifier: | 1-(1,5-dimethyl-1H-pyrazol-3-yl)methanamine |
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| SZ1 | Name: | cycloheptanamine | Formula: | C7 H15 N | SMILES: | NC1CCCCCC1 | InChi: | InChI=1S/C7H15N/c8-7-5-3-1-2-4-6-7/h7H,1-6,8H2 | Definition date: | 2011-01-24 | Last modified: | 2011-08-19 | Identifier: | cycloheptanamine |
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| SZ3 | Name: | trans-4-aminocyclohexanol | Formula: | C6 H13 N O | SMILES: | OC1CCC(N)CC1 | InChi: | InChI=1S/C6H13NO/c7-5-1-3-6(8)4-2-5/h5-6,8H,1-4,7H2/t5-,6- | Definition date: | 2011-06-07 | Last modified: | 2011-08-19 | Identifier: | trans-4-aminocyclohexanol |
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| SZ4 | Name: | 1-(3-methoxyphenyl)methanamine | Formula: | C8 H11 N O | SMILES: | O(c1cc(ccc1)CN)C | InChi: | InChI=1S/C8H11NO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,6,9H2,1H3 | Definition date: | 2011-01-31 | Last modified: | 2011-08-19 | Identifier: | 1-(3-methoxyphenyl)methanamine |
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| VU2 | Name: | (2S)-2-[(4-CHLOROBENZYL)OXY]-2-PHENYLETHANAMINE | Formula: | C15 H16 Cl N O | SMILES: | Clc1ccc(cc1)COC(c2ccccc2)CN | InChi: | InChI=1S/C15H16ClNO/c16-14-8-6-12(7-9-14)11-18-15(10-17)13-4-2-1-3-5-13/h1-9,15H,10-11,17H2/t15-/m1/s1 | Definition date: | 2010-08-06 | Last modified: | 2011-08-19 | Identifier: | (2S)-2-[(4-chlorobenzyl)oxy]-2-phenylethanamine |
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| VU3 | Name: | 2-(2-(4-PHENYLPIPERIDIN-1-YL)ETHYL)-1H-INDOLE | Formula: | C21 H24 N2 | SMILES: | c2(cc1ccccc1n2)CCN4CCC(c3ccccc3)CC4 | InChi: | InChI=1S/C21H24N2/c1-2-6-17(7-3-1)18-10-13-23(14-11-18)15-12-20-16-19-8-4-5-9-21(19)22-20/h1-9,16,18,22H,10-15H2 | Definition date: | 2010-08-06 | Last modified: | 2011-08-19 | Identifier: | 2-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-indole |
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| SZ8 | Name: | methyl (4R)-4-amino-1-methyl-L-prolinate | Formula: | C7 H14 N2 O2 | SMILES: | O=C(OC)C1N(C)CC(N)C1 | InChi: | InChI=1S/C7H14N2O2/c1-9-4-5(8)3-6(9)7(10)11-2/h5-6H,3-4,8H2,1-2H3/t5-,6+/m1/s1 | Definition date: | 2011-06-07 | Last modified: | 2011-08-19 | Identifier: | methyl (4R)-4-amino-1-methyl-L-prolinate |
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| SZ9 | Name: | 1-(2,5-dimethylfuran-3-yl)methanamine | Formula: | C7 H11 N O | SMILES: | o1c(cc(c1C)CN)C | InChi: | InChI=1S/C7H11NO/c1-5-3-7(4-8)6(2)9-5/h3H,4,8H2,1-2H3 | Definition date: | 2011-06-08 | Last modified: | 2011-08-19 | Identifier: | 1-(2,5-dimethylfuran-3-yl)methanamine |
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| Z8B | Name: | 5'-azido-8-bromo-5'-deoxyadenosine | Formula: | C10 H11 Br N8 O3 | SMILES: | Brc2nc1c(ncnc1n2C3OC(C(O)C3O)CN=[N+]=[N-])N | InChi: | InChI=1S/C10H11BrN8O3/c11-10-17-4-7(12)14-2-15-8(4)19(10)9-6(21)5(20)3(22-9)1-16-18-13/h2-3,5-6,9,20-21H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1 | Definition date: | 2011-03-07 | Last modified: | 2011-08-19 | Identifier: | 5'-azido-8-bromo-5'-deoxyadenosine |
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| MW5 | Name: | 6-benzyl-5-chloro[1,2,4]triazolo[1,5-a]pyrimidin-7(3H)-one | Formula: | C12 H9 Cl N4 O | SMILES: | ClC=2N=C1NC=NN1C(=O)C=2Cc3ccccc3 | InChi: | InChI=1S/C12H9ClN4O/c13-10-9(6-8-4-2-1-3-5-8)11(18)17-12(16-10)14-7-15-17/h1-5,7H,6H2,(H,14,15,16) | Definition date: | 2011-03-11 | Last modified: | 2011-08-19 | Identifier: | 6-benzyl-5-chloro[1,2,4]triazolo[1,5-a]pyrimidin-7(3H)-one |
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| DOY | Name: | [(2S)-4-oxo-2-phenyl-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]acetic acid | Formula: | C17 H15 N O3 S | SMILES: | O=C(O)CN2c3c(SC(c1ccccc1)CC2=O)cccc3 | InChi: | InChI=1S/C17H15NO3S/c19-16-10-15(12-6-2-1-3-7-12)22-14-9-5-4-8-13(14)18(16)11-17(20)21/h1-9,15H,10-11H2,(H,20,21)/t15-/m0/s1 | Definition date: | 2010-10-09 | Last modified: | 2011-08-19 | Identifier: | [(2S)-4-oxo-2-phenyl-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]acetic acid |
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| 30A | Name: | 6-BENZYL-5-CHLORO-7-HYDROXYPYRAZOLO[1,5-A]PYRIMIDINE-3-CARBOXYLIC ACID | Formula: | C14 H10 Cl N3 O3 | SMILES: | O=C(O)c3cnn1c3nc(Cl)c(c1O)Cc2ccccc2 | InChi: | InChI=1S/C14H10ClN3O3/c15-11-9(6-8-4-2-1-3-5-8)13(19)18-12(17-11)10(7-16-18)14(20)21/h1-5,7,19H,6H2,(H,20,21) | Definition date: | 2011-03-16 | Last modified: | 2011-08-19 | Identifier: | 6-benzyl-5-chloro-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxylic acid |
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| 3M1 | Name: | (3,4-dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone | Formula: | C13 H8 F N O5 | SMILES: | Fc2ccccc2C(=O)c1cc([N+]([O-])=O)c(O)c(O)c1 | InChi: | InChI=1S/C13H8FNO5/c14-9-4-2-1-3-8(9)12(17)7-5-10(15(19)20)13(18)11(16)6-7/h1-6,16,18H | Definition date: | 2011-03-07 | Last modified: | 2011-08-19 | Identifier: | (3,4-dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone |
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