 | | R3M | | Name: | 2-[2-(2-{4-[(alpha-D-mannopyranosyloxy)methyl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate | | Formula: | C43 H57 N5 O11 | | SMILES: | O=C(OCCOCCOCCn1nnc(c1)COC2OC(C(O)C(O)C2O)CO)c3ccccc3C5c6ccc(N(CC)CC)cc6Oc4cc(N(CC)CC)ccc45 | | InChi: | InChI=1S/C43H57N5O11/c1-5-46(6-2)29-13-15-33-35(23-29)58-36-24-30(47(7-3)8-4)14-16-34(36)38(33)31-11-9-10-12-32(31)42(53)56-22-21-55-20-19-54-18-17-48-25-28(44-45-48)27-57-43-41(52)40(51)39(50)37(26-49)59-43/h9-16,23-25,37-41,43,49-52H,5-8,17-22,26-27H2,1-4H3/t37-,39-,40+,41+,43+/m1/s1 | | Definition date: | 2014-04-08 | | Last modified: | 2014-09-05 | | Release date: | 2014-08-27 | | Identifier: | 2-[2-(2-{4-[(alpha-D-mannopyranosyloxy)methyl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate |
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 | | ONZ | | Name: | 2-(1,3-benzodioxol-4-ylcarbonylamino)ethanoic acid | | Formula: | C10 H9 N O5 | | SMILES: | O=C(O)CNC(=O)c1cccc2OCOc12 | | InChi: | InChI=1S/C10H9NO5/c12-8(13)4-11-10(14)6-2-1-3-7-9(6)16-5-15-7/h1-3H,4-5H2,(H,11,14)(H,12,13) | | Definition date: | 2013-12-04 | | Last modified: | 2014-09-05 | | Release date: | 2013-12-11 | | Identifier: | N-(1,3-benzodioxol-4-ylcarbonyl)glycine |
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 | | QQV | | Name: | (1R,2R,4R)-N-(2-azanylideneethyl)-2-morpholin-4-ylcarbonyl-4-(phenylsulfonyl)cyclopentane-1-carboxamide | | Formula: | C19 H25 N3 O5 S | | SMILES: | O=C(N1CCOCC1)C3CC(S(=O)(=O)c2ccccc2)CC3C(=O)NCC=[N@H] | | InChi: | InChI=1S/C19H25N3O5S/c20-6-7-21-18(23)16-12-15(28(25,26)14-4-2-1-3-5-14)13-17(16)19(24)22-8-10-27-11-9-22/h1-6,15-17,20H,7-13H2,(H,21,23)/b20-6+/t15-,16-,17-/m1/s1 | | Definition date: | 2013-06-11 | | Last modified: | 2014-09-05 | | Release date: | 2013-11-27 | | Identifier: | (1R,2R,4R)-N-[(2E)-2-iminoethyl]-2-(morpholin-4-ylcarbonyl)-4-(phenylsulfonyl)cyclopentanecarboxamide |
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 | | QQY | | Name: | [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-oxidanylidene-2-sulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol | | Formula: | C10 H12 N5 O5 P S | | SMILES: | O=P1(S)OC2C(OC(C2O1)CO)n3c4ncnc(N)c4nc3 | | InChi: | InChI=1S/C10H12N5O5PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)18-10)19-21(17,22)20-7/h2-4,6-7,10,16H,1H2,(H,17,22)(H2,11,12,13)/t4-,6-,7-,10-,21-/m1/s1 | | Definition date: | 2012-11-22 | | Last modified: | 2014-09-05 | | Release date: | 2013-07-10 | | Identifier: | [(2R,3aR,4R,6R,6aR)-6-(6-amino-9H-purin-9-yl)-2-oxido-2-sulfanyltetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]methanol |
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 | | QCH | | Name: | (2S)-6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid | | Formula: | C29 H36 N2 O7 | | SMILES: | O=C(NCC1CCCCC1)c2ccccc2CN(C)Cc4ccc3OC(COc3c4C(=O)O)CCC(=O)O | | InChi: | InChI=1S/C29H36N2O7/c1-31(16-20-9-5-6-10-23(20)28(34)30-15-19-7-3-2-4-8-19)17-21-11-13-24-27(26(21)29(35)36)37-18-22(38-24)12-14-25(32)33/h5-6,9-11,13,19,22H,2-4,7-8,12,14-18H2,1H3,(H,30,34)(H,32,33)(H,35,36)/t22-/m0/s1 | | Definition date: | 2013-11-11 | | Last modified: | 2014-09-05 | | Release date: | 2013-11-20 | | Identifier: | (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(methyl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
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 | | OR8 | | Name: | 2-CHLORO-N-[[4-(3,5-DIMETHYLISOXAZOL-4-YL)PHENYL]METHYL]-1,4-DIMETHYL-1H-PYRAZOLE-4-SULFONAMIDE | | Formula: | C17 H19 Cl N4 O3 S | | SMILES: | Clc1n(nc(c1S(=O)(=O)NCc3ccc(c2c(onc2C)C)cc3)C)C | | InChi: | InChI=1S/C17H19ClN4O3S/c1-10-15(12(3)25-21-10)14-7-5-13(6-8-14)9-19-26(23,24)16-11(2)20-22(4)17(16)18/h5-8,19H,9H2,1-4H3 | | Definition date: | 2011-06-15 | | Last modified: | 2014-09-05 | | Identifier: | 5-chloro-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)benzyl]-1,3-dimethyl-1H-pyrazole-4-sulfonamide |
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 | | ORB | | Name: | N-{(1R)-1-[4-(2-CHLORO-5-FLUOROPYRIDIN-3-YL)PHENYL]ETHYL}-3,5-DIMETHYLISOXAZOLE-4-SULFONAMIDE | | Formula: | C18 H17 Cl F N3 O3 S | | SMILES: | O=S(=O)(c1c(onc1C)C)NC(c3ccc(c2cc(F)cnc2Cl)cc3)C | | InChi: | InChI=1S/C18H17ClFN3O3S/c1-10(23-27(24,25)17-11(2)22-26-12(17)3)13-4-6-14(7-5-13)16-8-15(20)9-21-18(16)19/h4-10,23H,1-3H3/t10-/m1/s1 | | Definition date: | 2011-06-15 | | Last modified: | 2014-09-05 | | Identifier: | N-{(1R)-1-[4-(2-chloro-5-fluoropyridin-3-yl)phenyl]ethyl}-3,5-dimethyl-1,2-oxazole-4-sulfonamide |
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 | | ORC | | Name: | (R)-N-[1-[4-(3,5-DIMETHYLISOXAZOL-4-YL)PHENYL]ETHYL]-3,5-DIMETHYLISOXAZOLE-4-SULFONAMIDE | | Formula: | C18 H21 N3 O4 S | | SMILES: | O=S(=O)(c1c(onc1C)C)NC(c3ccc(c2c(onc2C)C)cc3)C | | InChi: | InChI=1S/C18H21N3O4S/c1-10(21-26(22,23)18-12(3)20-25-14(18)5)15-6-8-16(9-7-15)17-11(2)19-24-13(17)4/h6-10,21H,1-5H3/t10-/m1/s1 | | Definition date: | 2011-06-15 | | Last modified: | 2014-09-05 | | Identifier: | N-{(1R)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl}-3,5-dimethyl-1,2-oxazole-4-sulfonamide |
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 | | SE2 | | Name: | 3-HYDROXY-2H-CHROMEN-2-ONE | | Formula: | C9 H6 O3 | | SMILES: | O=C2Oc1ccccc1C=C2O | | InChi: | InChI=1S/C9H6O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5,10H | | Definition date: | 2013-02-15 | | Last modified: | 2014-09-05 | | Release date: | 2013-05-15 | | Identifier: | 3-hydroxy-2H-chromen-2-one |
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 | | SE5 | | Name: | 4-(4-chlorophenethyl)-1H-pyrrole-2-carboxylic acid | | Formula: | C13 H12 Cl N O2 | | SMILES: | O=C(O)c1cc(cn1)CCc2ccc(Cl)cc2 | | InChi: | InChI=1S/C13H12ClNO2/c14-11-5-3-9(4-6-11)1-2-10-7-12(13(16)17)15-8-10/h3-8,15H,1-2H2,(H,16,17) | | Definition date: | 2013-02-15 | | Last modified: | 2014-09-05 | | Release date: | 2013-05-15 | | Identifier: | 4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid |
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 | | RLM | | Name: | 2,6-bis(chloranyl)-4-[(4-hydroxyphenyl)amino]phenol | | Formula: | C12 H9 Cl2 N O2 | | SMILES: | Clc1cc(cc(Cl)c1O)Nc2ccc(O)cc2 | | InChi: | InChI=1S/C12H9Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,15-17H | | Definition date: | 2013-05-13 | | Last modified: | 2014-09-05 | | Release date: | 2014-05-28 | | Identifier: | 2,6-dichloro-4-[(4-hydroxyphenyl)amino]phenol |
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 | | 0MB | | Name: | 1-(3-PHENYL-1,2,4-THIADIAZOL-5-YL)-1,4-DIAZEPANE | | Formula: | C13 H16 N4 S | | SMILES: | n1c(snc1c2ccccc2)N3CCCNCC3 | | InChi: | InChI=1S/C13H16N4S/c1-2-5-11(6-3-1)12-15-13(18-16-12)17-9-4-7-14-8-10-17/h1-3,5-6,14H,4,7-10H2 | | Definition date: | 2012-02-06 | | Last modified: | 2014-09-05 | | Release date: | 2012-12-14 | | Identifier: | 1-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane |
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 | | RPB | | Name: | Rucaparib | | Formula: | C19 H18 F N3 O | | SMILES: | Fc4cc2c1c(nc(c1CCNC2=O)c3ccc(cc3)CNC)c4 | | InChi: | InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24) | | Definition date: | 2013-04-18 | | Last modified: | 2014-09-05 | | Release date: | 2013-12-11 | | Identifier: | 8-fluoro-2-{4-[(methylamino)methyl]phenyl}-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indol-6-one |
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 | | QWI | | Name: | 6-(4-PHENYL-1,9-DIAZASPIRO[5.5]UNDECAN-9-YL)-9H-PURINE | | Formula: | C20 H24 N6 | | SMILES: | n5c1c(ncnc1N4CCC3(NCCC(c2ccccc2)C3)CC4)nc5 | | InChi: | InChI=1S/C20H24N6/c1-2-4-15(5-3-1)16-6-9-25-20(12-16)7-10-26(11-8-20)19-17-18(22-13-21-17)23-14-24-19/h1-5,13-14,16,25H,6-12H2,(H,21,22,23,24)/t16-/m1/s1 | | Definition date: | 2013-02-20 | | Last modified: | 2014-09-05 | | Release date: | 2013-03-06 | | Identifier: | (4R)-4-phenyl-9-(9H-purin-6-yl)-1,9-diazaspiro[5.5]undecane |
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 | | RPS | | Name: | PHTALIMIDE-RUTHENIUM COMPLEX | | Formula: | C20 H19 N2 O3 Ru S3 | | SMILES: | O=C2c1cc7c(cc1C(=O)N2)c3ccccn3[Ru]675(C#[O+])S4CCS6CCS5CC4 | | InChi: | InChI=1S/C13H7N2O2.C6H12S3.CO.Ru/c16-12-9-5-4-8(7-10(9)13(17)15-12)11-3-1-2-6-14-11 | | Definition date: | 2012-04-27 | | Last modified: | 2014-09-05 | | Release date: | 2012-09-28 | | Identifier: | carbonyl[1,3-dioxo-6-(pyridin-2-yl-kappaN)-2,3-dihydro-1H-isoindol-5-yl-kappaC~5~](1,4,7-trithionane-kappa~3~S~1~,S~4~,S~7~)ruthenium(1+) |
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 | | N7F | | Name: | 6-[(3S)-3-AMINOPIPERIDIN-1-YL]-5-BENZYL-4-OXO-3-(QUINOLIN-4-YLMETHYL)-4,5-DIHYDRO-3H-PYRROLO[3,2-D]PYRIMIDINE-7-CARBONITRILE | | Formula: | C29 H27 N7 O | | SMILES: | N#Cc2c1N=CN(C(=O)c1n(c2N3CCCC(N)C3)Cc4ccccc4)Cc5c6ccccc6ncc5 | | InChi: | InChI=1S/C29H27N7O/c30-15-24-26-27(29(37)35(19-33-26)17-21-12-13-32-25-11-5-4-10-23(21)25)36(16-20-7-2-1-3-8-20)28(24)34-14-6-9-22(31)18-34/h1-5,7-8,10-13,19,22H,6,9,14,16-18,31H2/t22-/m0/s1 | | Definition date: | 2011-10-28 | | Last modified: | 2014-09-05 | | Identifier: | 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinolin-4-ylmethyl)-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile |
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 | | KRW | | Name: | 2-{4-[1-(QUINOLIN-6-YLMETHYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRAZIN-6-YL]-1H-PYRAZOL-1-YL}ETHANOL | | Formula: | C19 H16 N8 O | | SMILES: | OCCn5ncc(c1nc2c(nc1)nnn2Cc4cc3cccnc3cc4)c5 | | InChi: | InChI=1S/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2 | | Definition date: | 2011-08-16 | | Last modified: | 2014-09-05 | | Identifier: | 2-{4-[1-(quinolin-6-ylmethyl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl]-1H-pyrazol-1-yl}ethanol |
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 | | N85 | | Name: | N-[(1H-indol-2-ylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine | | Formula: | C16 H19 N3 O7 | | SMILES: | O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c3cc2ccccc2n3 | | InChi: | InChI=1S/C16H19N3O7/c20-6-10-11(21)12(22)13(23)15(26-10)19-16(25)18-14(24)9-5-7-3-1-2-4-8(7)17-9/h1-5,10-13,15,17,20-23H,6H2,(H2,18,19,24,25)/t10-,11-,12+,13-,15-/m1/s1 | | Definition date: | 2012-11-21 | | Last modified: | 2014-09-05 | | Release date: | 2013-12-11 | | Identifier: | N-[(1H-indol-2-ylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine |
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 | | 88Q | | Name: | 1,5:6,10-dianhydro-3,4,7,8-tetradeoxy-2,9-bis-C-(hydroxymethyl)-L-manno-decitol | | Formula: | C12 H22 O6 | | SMILES: | OCC1(O)CCC(OC1)C2OCC(O)(CO)CC2 | | InChi: | InChI=1S/C12H22O6/c13-5-11(15)3-1-9(17-7-11)10-2-4-12(16,6-14)8-18-10/h9-10,13-16H,1-8H2/t9-,10-,11-,12-/m0/s1 | | Definition date: | 2012-02-15 | | Last modified: | 2014-09-05 | | Release date: | 2013-03-06 | | Identifier: | (2S,2'S,5S,5'S)-5,5'-bis(hydroxymethyl)octahydro-2H,2'H-2,2'-bipyran-5,5'-diol |
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 | | QLE | | Name: | [(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-bis(oxidanylidene)-1-oxacyclododec-9-en-4-yl] 3-(dimethylamino)propanoate | | Formula: | C22 H37 N O5 | | SMILES: | O=C1OC(C(C=CC(=O)C(CC(C)C(OC(=O)CCN(C)C)C1C)C)C)CC | | InChi: | InChI=1S/C22H37NO5/c1-8-19-14(2)9-10-18(24)15(3)13-16(4)21(17(5)22(26)27-19)28-20(25)11-12-23(6)7/h9-10,14-17,19,21H,8,11-13H2,1-7H3/b10-9+/t14-,15-,16+,17-,19-,21+/m1/s1 | | Definition date: | 2012-08-17 | | Last modified: | 2014-09-05 | | Release date: | 2013-08-28 | | Identifier: | (3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl N,N-dimethyl-beta-alaninate |
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 | | 2SS | | Name: | (2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-prop-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid | | Formula: | C29 H34 N2 O7 | | SMILES: | O=C(NCC1CCC1)c2ccccc2CN(C/C=C)Cc4ccc3OC(COc3c4C(=O)O)CCC(=O)O | | InChi: | InChI=1S/C29H34N2O7/c1-2-14-31(16-20-8-3-4-9-23(20)28(34)30-15-19-6-5-7-19)17-21-10-12-24-27(26(21)29(35)36)37-18-22(38-24)11-13-25(32)33/h2-4,8-10,12,19,22H,1,5-7,11,13-18H2,(H,30,34)(H,32,33)(H,35,36)/t22-/m0/s1 | | Definition date: | 2013-11-11 | | Last modified: | 2014-09-05 | | Release date: | 2013-11-20 | | Identifier: | (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclobutylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
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 | | 2U9 | | Name: | N-[(3S)-1,1-dioxidotetrahydrothiophen-3-yl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide | | Formula: | C16 H18 N2 O4 S2 | | SMILES: | O=S3(=O)CCC(NC(=O)c1nc(sc1)COc2ccc(cc2)C)C3 | | InChi: | InChI=1S/C16H18N2O4S2/c1-11-2-4-13(5-3-11)22-8-15-18-14(9-23-15)16(19)17-12-6-7-24(20,21)10-12/h2-5,9,12H,6-8,10H2,1H3,(H,17,19)/t12-/m0/s1 | | Definition date: | 2014-05-06 | | Last modified: | 2014-09-05 | | Release date: | 2014-06-25 | | Identifier: | N-[(3S)-1,1-dioxidotetrahydrothiophen-3-yl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide |
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 | | 2UB | | Name: | (Z)-3-(4-chlorophenyl)-2-mercaptoacrylic acid | | Formula: | C9 H7 Cl O2 S | | SMILES: | Clc1ccc(C=C(S)C(=O)O)cc1 | | InChi: | InChI=1S/C9H7ClO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-5,13H,(H,11,12)/b8-5+ | | Definition date: | 2014-05-07 | | Last modified: | 2014-09-05 | | Release date: | 2014-08-13 | | Identifier: | (2E)-3-(4-chlorophenyl)-2-sulfanylprop-2-enoic acid |
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 | | 2UD | | Name: | 3-(5-bromo-1H-indol-3-yl)-2-thioxopropanoic acid | | Formula: | C11 H8 Br N O2 S | | SMILES: | O=C(O)C(=S)Cc2c1cc(Br)ccc1nc2 | | InChi: | InChI=1S/C11H8BrNO2S/c12-7-1-2-9-8(4-7)6(5-13-9)3-10(16)11(14)15/h1-2,4-5,13H,3H2,(H,14,15) | | Definition date: | 2014-05-07 | | Last modified: | 2014-09-05 | | Release date: | 2014-08-13 | | Identifier: | 3-(5-bromo-1H-indol-3-yl)-2-thioxopropanoic acid |
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 | | 2UF | | Name: | L-gulonate | | Formula: | C6 H12 O7 | | SMILES: | O=C(O)C(O)C(O)C(O)C(O)CO | | InChi: | InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m0/s1 | | Definition date: | 2014-05-07 | | Last modified: | 2014-09-05 | | Release date: | 2014-05-14 | | Identifier: | L-gulonic acid |
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