 | | X94 | | Name: | PERINDOPRILAT | | Formula: | C17 H28 N2 O5 | | SMILES: | O=C(O)C(NC(C(=O)N1C(C(=O)O)CC2CCCCC12)C)CCC | | InChi: | InChI=1S/C17H28N2O5/c1-3-6-12(16(21)22)18-10(2)15(20)19-13-8-5-4-7-11(13)9-14(19)17(23)24/h10-14,18H,3-9H2,1-2H3,(H,21,22)(H,23,24)/t10-,11-,12-,13-,14-/m0/s1 | | Definition date: | 2010-03-14 | | Last modified: | 2011-11-03 | | Identifier: | (2S,3aS,7aS)-1-[(2S)-2-{[(1S)-1-carboxybutyl]amino}propanoyl]octahydro-1H-indole-2-carboxylic acid (non-preferred name) |
|
 | | X95 | | Name: | (S)-1-N2-(1-CARBOXY-3-PHENYLPROPYL)-L-LYSYL-L-TRYPTOPHAN | | Formula: | C27 H34 N4 O5 | | SMILES: | O=C(O)C(NC(C(=O)NC(C(=O)O)Cc2c1ccccc1nc2)CCCCN)CCc3ccccc3 | | InChi: | InChI=1S/C27H34N4O5/c28-15-7-6-12-22(30-23(26(33)34)14-13-18-8-2-1-3-9-18)25(32)31-24(27(35)36)16-19-17-29-21-11-5-4-10-20(19)21/h1-5,8-11,17,22-24,29-30H,6-7,12-16,28H2,(H,31,32)(H,33,34)(H,35,36)/t22-,23-,24+/m0/s1 | | Definition date: | 2010-03-14 | | Last modified: | 2011-11-03 | | Identifier: | N~2~-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-D-tryptophan |
|
 | | RWF | | Name: | R-WARFARIN | | Formula: | C19 H16 O4 | | SMILES: | O=C(C)CC(C1=C(O)c2c(OC1=O)cccc2)c3ccccc3 | | InChi: | InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/t15-/m1/s1 | | Definition date: | 2003-07-29 | | Last modified: | 2011-11-03 | | Identifier: | 4-hydroxy-3-[(1R)-3-oxo-1-phenylbutyl]-2H-chromen-2-one |
|
 | | SWF | | Name: | S-WARFARIN | | Formula: | C19 H16 O4 | | SMILES: | O=C(C)CC(C1=C(O)c2c(OC1=O)cccc2)c3ccccc3 | | InChi: | InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/t15-/m0/s1 | | Definition date: | 2003-04-24 | | Last modified: | 2011-11-03 | | Identifier: | 4-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]-2H-chromen-2-one |
|
 | | P5K | | Name: | 1-{5-tert-butyl-3-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]thiophen-2-yl}-3-naphthalen-1-ylurea | | Formula: | C24 H27 N3 O4 S2 | | SMILES: | O=C(Nc2sc(cc2C(=O)N1CCS(=O)(=O)CC1)C(C)(C)C)Nc4c3ccccc3ccc4 | | InChi: | InChI=1S/C24H27N3O4S2/c1-24(2,3)20-15-18(22(28)27-11-13-33(30,31)14-12-27)21(32-20)26-23(29)25-19-10-6-8-16-7-4-5-9-17(16)19/h4-10,15H,11-14H2,1-3H3,(H2,25,26,29) | | Definition date: | 2010-10-12 | | Last modified: | 2011-10-28 | | Identifier: | 1-{5-tert-butyl-3-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]thiophen-2-yl}-3-naphthalen-1-ylurea |
|
 | | 79W | | Name: | 3-[(2S)-1,1-DIOXIDO-4-OXOTETRAHYDROTHIOPHEN-2-YL]BENZALDEHYDE | | Formula: | C11 H10 O4 S | | SMILES: | O=S2(=O)CC(=O)CC2c1cc(C=O)ccc1 | | InChi: | InChI=1S/C11H10O4S/c12-6-8-2-1-3-9(4-8)11-5-10(13)7-16(11,14)15/h1-4,6,11H,5,7H2/t11-/m0/s1 | | Definition date: | 2011-03-24 | | Last modified: | 2011-10-28 | | Identifier: | 3-[(2S)-1,1-dioxido-4-oxotetrahydrothiophen-2-yl]benzaldehyde |
|
 | | 8AX | | Name: | 6-{[(3R,4R)-4-(2-{[2-(3-chlorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine | | Formula: | C21 H27 Cl F2 N4 O | | SMILES: | Clc1cccc(c1)C(F)(F)CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C | | InChi: | InChI=1S/C21H27ClF2N4O/c1-14-7-18(28-20(25)8-14)9-15-11-27-12-19(15)29-6-5-26-13-21(23,24)16-3-2-4-17(22)10-16/h2-4,7-8,10,15,19,26-27H,5-6,9,11-13H2,1H3,(H2,25,28)/t15-,19+/m1/s1 | | Definition date: | 2010-11-29 | | Last modified: | 2011-10-28 | | Identifier: | 6-{[(3R,4R)-4-(2-{[2-(3-chlorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
|
 | | OOP | | Name: | 1-deoxy-1-[(4aR)-4a-[(2R)-1-hydroxy-5-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3-methylidenepentan-2-yl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol | | Formula: | C23 H35 N4 O17 P3 | | SMILES: | O=P(O)(O)OCC(O)C(O)C(O)CN2C3=NC(=O)NC(=O)C3(Nc1cc(c(cc12)C)C)C(C(=C)/CCOP(=O)(O)OP(=O)(O)O)CO | | InChi: | InChI=1S/C23H35N4O17P3/c1-11(4-5-42-47(40,41)44-46(37,38)39)14(9-28)23-20(24-22(33)25-21(23)32)27(16-7-13(3)12(2)6-15(16)26-23)8-17(29)19(31)18(30)10-43-45(34,35)36/h6-7,14,17-19,26,28-31H,1,4-5,8-10H2,2-3H3,(H,40,41)(H,25,32,33)(H2,34,35,36)(H2,37,38,39)/t14-,17+,18-,19+,23-/m1/s1 | | Definition date: | 2011-06-17 | | Last modified: | 2011-10-28 | | Identifier: | 1-deoxy-1-[(4aR)-4a-[(2R)-1-hydroxy-5-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3-methylidenepentan-2-yl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol |
|
 | | 41L | | Name: | N-(1H-benzimidazol-1-yl)-2-phenylacetamide | | Formula: | C15 H13 N3 O | | SMILES: | O=C(Nn1c2ccccc2nc1)Cc3ccccc3 | | InChi: | InChI=1S/C15H13N3O/c19-15(10-12-6-2-1-3-7-12)17-18-11-16-13-8-4-5-9-14(13)18/h1-9,11H,10H2,(H,17,19) | | Definition date: | 2010-11-19 | | Last modified: | 2011-10-28 | | Identifier: | N-(1H-benzimidazol-1-yl)-2-phenylacetamide |
|
 | | 42Q | | Name: | 1-{2-fluoro-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}-3-[3-(trifluoromethyl)phenyl]urea | | Formula: | C21 H15 F4 N5 O2 | | SMILES: | FC(F)(F)c1cc(ccc1)NC(=O)Nc4ccc(Oc2ncnc3c2n(cc3)C)cc4F | | InChi: | InChI=1S/C21H15F4N5O2/c1-30-8-7-17-18(30)19(27-11-26-17)32-14-5-6-16(15(22)10-14)29-20(31)28-13-4-2-3-12(9-13)21(23,24)25/h2-11H,1H3,(H2,28,29,31) | | Definition date: | 2011-09-08 | | Last modified: | 2011-10-28 | | Identifier: | 1-{2-fluoro-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}-3-[3-(trifluoromethyl)phenyl]urea |
|
 | | AA | | Name: | 9-AMINOACRIDINE | | Formula: | C13 H11 N2 | | SMILES: | Nc1c2ccccc2[nH+]c3ccccc13 | | InChi: | InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)/p+1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-10-28 | | Identifier: | acridin-10-ium-9-amine |
|
 | | 980 | | Name: | (2S)-1-(4-{[2-(2-aminopyrimidin-5-yl)-7-methyl-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-2-hydroxypropan-1-one | | Formula: | C23 H30 N8 O3 S | | SMILES: | O=C(N1CCN(CC1)Cc3sc2c(nc(nc2c3C)c4cnc(nc4)N)N5CCOCC5)C(O)C | | InChi: | InChI=1S/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/m0/s1 | | Definition date: | 2011-09-02 | | Last modified: | 2011-10-28 | | Identifier: | (2S)-1-(4-{[2-(2-aminopyrimidin-5-yl)-7-methyl-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-2-hydroxypropan-1-one |
|
 | | BXL | | Name: | (3E)-N~8~-(2-aminophenyl)-N~1~-phenyloct-3-enediamide | | Formula: | C20 H23 N3 O2 | | SMILES: | O=C(Nc1ccccc1N)CCC/C=C/CC(=O)Nc2ccccc2 | | InChi: | InChI=1S/C20H23N3O2/c21-17-12-8-9-13-18(17)23-20(25)15-7-2-1-6-14-19(24)22-16-10-4-3-5-11-16/h1,3-6,8-13H,2,7,14-15,21H2,(H,22,24)(H,23,25)/b6-1+ | | Definition date: | 2010-05-07 | | Last modified: | 2011-10-28 | | Identifier: | (3E)-N~8~-(2-aminophenyl)-N~1~-phenyloct-3-enediamide |
|
 | | 8BX | | Name: | 6-{[(3R,4R)-4-(2-{[2-(2-chlorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine | | Formula: | C21 H27 Cl F2 N4 O | | SMILES: | Clc1ccccc1C(F)(F)CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C | | InChi: | InChI=1S/C21H27ClF2N4O/c1-14-8-16(28-20(25)9-14)10-15-11-27-12-19(15)29-7-6-26-13-21(23,24)17-4-2-3-5-18(17)22/h2-5,8-9,15,19,26-27H,6-7,10-13H2,1H3,(H2,25,28)/t15-,19+/m1/s1 | | Definition date: | 2010-11-30 | | Last modified: | 2011-10-28 | | Identifier: | 6-{[(3R,4R)-4-(2-{[2-(2-chlorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
|
 | | 07M | | Name: | 8-{[(2-cyanopyridin-3-yl)methyl]sulfanyl}-6-hydroxy-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile | | Formula: | C16 H12 N4 O2 S | | SMILES: | N#Cc1ncccc1CSc2nc(O)c(C#N)c3c2COCC3 | | InChi: | InChI=1S/C16H12N4O2S/c17-6-12-11-3-5-22-8-13(11)16(20-15(12)21)23-9-10-2-1-4-19-14(10)7-18/h1-2,4H,3,5,8-9H2,(H,20,21) | | Definition date: | 2011-09-29 | | Last modified: | 2011-10-28 | | Identifier: | 8-{[(2-cyanopyridin-3-yl)methyl]sulfanyl}-6-hydroxy-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile |
|
 | | VNR | | Name: | 1-deoxy-1-[(4aR)-4a-[(2Z)-2-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)but-2-en-1-yl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol | | Formula: | C23 H35 N4 O16 P3 | | SMILES: | O=P(O)(O)OCC(O)C(O)C(O)CN2C3=NC(=O)NC(=O)C3(Nc1cc(c(cc12)C)C)CC(=C/C)/CCOP(=O)(O)OP(=O)(O)O | | InChi: | InChI=1S/C23H35N4O16P3/c1-4-14(5-6-41-46(39,40)43-45(36,37)38)9-23-20(24-22(32)25-21(23)31)27(16-8-13(3)12(2)7-15(16)26-23)10-17(28)19(30)18(29)11-42-44(33,34)35/h4,7-8,17-19,26,28-30H,5-6,9-11H2,1-3H3,(H,39,40)(H,25,31,32)(H2,33,34,35)(H2,36,37,38)/b14-4+/t17-,18+,19-,23+/m0/s1 | | Definition date: | 2011-06-15 | | Last modified: | 2011-10-28 | | Identifier: | 1-deoxy-1-[(4aR)-4a-[(2Z)-2-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)but-2-en-1-yl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol |
|
 | | CZ0 | | Name: | 8-hydroxy-4-methyl-9-nitro-2H-benzo[g]chromen-2-one | | Formula: | C14 H9 N O5 | | SMILES: | [O-][N+](=O)c3c2cc1OC(=O)C=C(c1cc2ccc3O)C | | InChi: | InChI=1S/C14H9NO5/c1-7-4-13(17)20-12-6-10-8(5-9(7)12)2-3-11(16)14(10)15(18)19/h2-6,16H,1H3 | | Definition date: | 2010-11-09 | | Last modified: | 2011-10-28 | | Identifier: | 8-hydroxy-4-methyl-9-nitro-2H-benzo[g]chromen-2-one |
|
 | | DS2 | | Name: | {4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetic acid | | Formula: | C27 H38 O5 | | SMILES: | O=C(O)COc1ccc(cc1C)C(c2ccc(OCC(O)C(C)(C)C)c(c2)C)(CC)CC | | InChi: | InChI=1S/C27H38O5/c1-8-27(9-2,21-11-13-23(19(4)15-21)32-17-25(29)30)20-10-12-22(18(3)14-20)31-16-24(28)26(5,6)7/h10-15,24,28H,8-9,16-17H2,1-7H3,(H,29,30)/t24-/m0/s1 | | Definition date: | 2011-06-07 | | Last modified: | 2011-10-28 | | Identifier: | {4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetic acid |
|
 | | DS3 | | Name: | 5-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}pentanoic acid | | Formula: | C30 H44 O5 | | SMILES: | O=C(O)CCCCOc1ccc(cc1C)C(c2ccc(OCC(O)C(C)(C)C)c(c2)C)(CC)CC | | InChi: | InChI=1S/C30H44O5/c1-8-30(9-2,23-13-15-25(21(3)18-23)34-17-11-10-12-28(32)33)24-14-16-26(22(4)19-24)35-20-27(31)29(5,6)7/h13-16,18-19,27,31H,8-12,17,20H2,1-7H3,(H,32,33)/t27-/m0/s1 | | Definition date: | 2011-06-07 | | Last modified: | 2011-10-28 | | Identifier: | 5-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}pentanoic acid |
|
 | | DS6 | | Name: | (4S)-4-hydroxy-5-[4-(3-{4-[(3S)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl}pentan-3-yl)-2-methylphenoxy]pentanoic acid | | Formula: | C31 H46 O5 | | SMILES: | O=C(O)CCC(O)COc1ccc(cc1C)C(c2ccc(c(c2)C)CCC(O)C(C)(C)C)(CC)CC | | InChi: | InChI=1S/C31H46O5/c1-8-31(9-2,24-12-10-23(21(3)18-24)11-16-28(33)30(5,6)7)25-13-15-27(22(4)19-25)36-20-26(32)14-17-29(34)35/h10,12-13,15,18-19,26,28,32-33H,8-9,11,14,16-17,20H2,1-7H3,(H,34,35)/t26-,28-/m0/s1 | | Definition date: | 2011-06-07 | | Last modified: | 2011-10-28 | | Identifier: | (4S)-4-hydroxy-5-[4-(3-{4-[(3S)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl}pentan-3-yl)-2-methylphenoxy]pentanoic acid |
|
 | | F5N | | Name: | 2-(imidazo[1,2-a]pyridin-2-yl)-N-phenylacetamide | | Formula: | C15 H13 N3 O | | SMILES: | O=C(Nc1ccccc1)Cc2nc3ccccn3c2 | | InChi: | InChI=1S/C15H13N3O/c19-15(17-12-6-2-1-3-7-12)10-13-11-18-9-5-4-8-14(18)16-13/h1-9,11H,10H2,(H,17,19) | | Definition date: | 2010-11-18 | | Last modified: | 2011-10-28 | | Identifier: | 2-(imidazo[1,2-a]pyridin-2-yl)-N-phenylacetamide |
|
 | | F7L | | Name: | (2S)-1-[(2-fluorobenzyl)oxy]-3-(pyrrolidin-1-yl)propan-2-ol | | Formula: | C14 H20 F N O2 | | SMILES: | Fc1ccccc1COCC(O)CN2CCCC2 | | InChi: | InChI=1S/C14H20FNO2/c15-14-6-2-1-5-12(14)10-18-11-13(17)9-16-7-3-4-8-16/h1-2,5-6,13,17H,3-4,7-11H2/t13-/m0/s1 | | Definition date: | 2010-11-18 | | Last modified: | 2011-10-28 | | Identifier: | (2S)-1-[(2-fluorobenzyl)oxy]-3-(pyrrolidin-1-yl)propan-2-ol |
|
 | | F91 | | Name: | N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine | | Formula: | C14 H14 N2 O2 | | SMILES: | O1c2c(OCC1)cc(cc2)NCc3ccncc3 | | InChi: | InChI=1S/C14H14N2O2/c1-2-13-14(18-8-7-17-13)9-12(1)16-10-11-3-5-15-6-4-11/h1-6,9,16H,7-8,10H2 | | Definition date: | 2010-11-05 | | Last modified: | 2011-10-28 | | Identifier: | N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine |
|
 | | 3ME | | Name: | 2'-O-{2-[2-(dimethylamino)ethoxy]ethyl}-5-methyluridine 5'-(dihydrogen phosphate) | | Formula: | C16 H28 N3 O10 P | | SMILES: | O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)C(OCCOCCN(C)C)C2O | | InChi: | InChI=1S/C16H28N3O10P/c1-10-8-19(16(22)17-14(10)21)15-13(27-7-6-26-5-4-18(2)3)12(20)11(29-15)9-28-30(23,24)25/h8,11-13,15,20H,4-7,9H2,1-3H3,(H,17,21,22)(H2,23,24,25)/t11-,12-,13-,15-/m1/s1 | | Definition date: | 2003-03-04 | | Last modified: | 2011-10-27 | | Identifier: | 2'-O-{2-[2-(dimethylamino)ethoxy]ethyl}-5-methyluridine 5'-(dihydrogen phosphate) |
|
 | | R12 | | Name: | (2E,4E,6E,8E)-9-(4-hydroxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid | | Formula: | C20 H24 O3 | | SMILES: | O=C(O)C=C(C=CC=C(C=Cc1c(cc(O)c(c1C)C)C)C)C | | InChi: | InChI=1S/C20H24O3/c1-13(7-6-8-14(2)11-20(22)23)9-10-18-15(3)12-19(21)17(5)16(18)4/h6-12,21H,1-5H3,(H,22,23)/b8-6+,10-9+,13-7+,14-11+ | | Definition date: | 1999-07-08 | | Last modified: | 2011-10-25 | | Identifier: | (2E,4E,6E,8E)-9-(4-hydroxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid |
|
