 | | 3TS | | Name: | (2S,3S,4R,5R,6R)-2-(aminomethyl)-5-azanyl-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(azanyl)-2-[(2S,3R,4R,5S,6R)-3-azanyl-5-[(4-chlorophenyl)methoxy]-6-(hydroxymethyl)-4-oxidanyl-oxan-2-yl]oxy-6-oxidanyl-cyclohexyl]oxy-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-oxane-3,4-diol | | Formula: | C30 H50 Cl N5 O14 | | SMILES: | Clc1ccc(cc1)COC2C(O)C(N)C(OC2CO)OC5C(N)CC(N)C(O)C5OC4OC(C(OC3OC(CN)C(O)C(O)C3N)C4O)CO | | InChi: | InChI=1S/C30H50ClN5O14/c31-11-3-1-10(2-4-11)9-44-25-15(7-37)46-29(18(36)22(25)42)48-24-13(34)5-12(33)19(39)27(24)50-30-23(43)26(16(8-38)47-30)49-28-17(35)21(41)20(40)14(6-32)45-28/h1-4,12-30,37-43H,5-9,32-36H2/t12-,13+,14+,15-,16-,17-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+/m1/s1 | | Definition date: | 2012-07-30 | | Last modified: | 2014-09-05 | | Release date: | 2013-08-07 | | Identifier: | (1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-4-O-(4-chlorobenzyl)-2-deoxy-alpha-D-glucopyranoside |
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 | | 3W4 | | Name: | N-[(3R)-1,1-dioxidotetrahydro-2H-thiopyran-3-yl]-4-(4-{[(3S)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl}phenoxy)benzamide | | Formula: | C27 H30 N2 O5 S | | SMILES: | O=S5(=O)CCCC(NC(=O)c4ccc(Oc3ccc(C#CC2(O)C1CCN(CC1)C2)cc3)cc4)C5 | | InChi: | InChI=1S/C27H30N2O5S/c30-26(28-23-2-1-17-35(32,33)18-23)21-5-9-25(10-6-21)34-24-7-3-20(4-8-24)11-14-27(31)19-29-15-12-22(27)13-16-29/h3-10,22-23,31H,1-2,12-13,15-19H2,(H,28,30)/t23-,27+/m1/s1 | | Definition date: | 2011-11-11 | | Last modified: | 2014-09-05 | | Identifier: | N-[(3R)-1,1-dioxidotetrahydro-2H-thiopyran-3-yl]-4-(4-{[(3S)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl}phenoxy)benzamide |
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 | | 3W5 | | Name: | N-[(3S)-1,1-dioxidotetrahydro-2H-thiopyran-3-yl]-4-(4-{[(3S)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl}phenoxy)benzamide | | Formula: | C27 H30 N2 O5 S | | SMILES: | O=S5(=O)CCCC(NC(=O)c4ccc(Oc3ccc(C#CC2(O)C1CCN(CC1)C2)cc3)cc4)C5 | | InChi: | InChI=1S/C27H30N2O5S/c30-26(28-23-2-1-17-35(32,33)18-23)21-5-9-25(10-6-21)34-24-7-3-20(4-8-24)11-14-27(31)19-29-15-12-22(27)13-16-29/h3-10,22-23,31H,1-2,12-13,15-19H2,(H,28,30)/t23-,27-/m0/s1 | | Definition date: | 2011-11-11 | | Last modified: | 2014-09-05 | | Identifier: | N-[(3S)-1,1-dioxidotetrahydro-2H-thiopyran-3-yl]-4-(4-{[(3S)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl}phenoxy)benzamide |
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 | | 3X3 | | Name: | 5-[2-(FURAN-2-YLMETHOXY)PHENYL]-2-PHENYLTETRAZOLE | | Formula: | C18 H14 N4 O2 | | SMILES: | O(c3c(c1nn(nn1)c2ccccc2)cccc3)Cc4occc4 | | InChi: | InChI=1S/C18H14N4O2/c1-2-7-14(8-3-1)22-20-18(19-21-22)16-10-4-5-11-17(16)24-13-15-9-6-12-23-15/h1-12H,13H2 | | Definition date: | 2013-05-18 | | Last modified: | 2014-09-05 | | Release date: | 2013-09-18 | | Identifier: | 5-[2-(furan-2-ylmethoxy)phenyl]-2-phenyl-2H-tetrazole |
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 | | 7KW | | Name: | N-phenyl-4-(5-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine | | Formula: | C19 H15 N5 | | SMILES: | n2c(c1ccccc1)c(cn2)c3nc(ncc3)Nc4ccccc4 | | InChi: | InChI=1S/C19H15N5/c1-3-7-14(8-4-1)18-16(13-21-24-18)17-11-12-20-19(23-17)22-15-9-5-2-6-10-15/h1-13H,(H,21,24)(H,20,22,23) | | Definition date: | 2013-08-23 | | Last modified: | 2014-09-05 | | Release date: | 2013-10-23 | | Identifier: | N-phenyl-4-(3-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine |
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 | | 7P9 | | Name: | [(2R)-2-heptanoyloxy-3-phosphonooxy-propyl] nonanoate | | Formula: | C19 H37 O8 P | | SMILES: | O=C(OC(COP(=O)(O)O)COC(=O)CCCCCC)CCCCCCCC | | InChi: | InChI=1S/C19H37O8P/c1-3-5-7-9-10-12-14-19(21)27-17(16-26-28(22,23)24)15-25-18(20)13-11-8-6-4-2/h17H,3-16H2,1-2H3,(H2,22,23,24)/t17-/m1/s1 | | Definition date: | 2013-03-06 | | Last modified: | 2014-09-05 | | Release date: | 2014-03-26 | | Identifier: | (2R)-1-(heptanoyloxy)-3-(phosphonooxy)propan-2-yl nonanoate |
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 | | 7RD | | Name: | (R,E)-3-(4-AZIDOBUTYL)-4-HYDROXY-5-METHYL-5-(2-METHYLBUTA-1,3-DIEN-1-YL)THIOPHEN-2(5H)-ONE | | Formula: | C14 H19 N3 O2 S | | SMILES: | O=C1SC(/C=C(/C=C)C)(C(O)=C1CCCC/N=[N+]=[N-])C | | InChi: | InChI=1S/C14H19N3O2S/c1-4-10(2)9-14(3)12(18)11(13(19)20-14)7-5-6-8-16-17-15/h4,9,18H,1,5-8H2,2-3H3/b10-9+/t14-/m1/s1 | | Definition date: | 2013-09-19 | | Last modified: | 2014-09-05 | | Release date: | 2013-10-09 | | Identifier: | (5R)-3-(4-azidobutyl)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one |
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 | | 7RO | | Name: | tert-butyl 6-((2-chloro-4-(dimethylcarbamoyl)phenyl)amino)-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate | | Formula: | C25 H27 Cl N6 O3 | | SMILES: | O=C(N(C)C)c1ccc(c(Cl)c1)Nc4ncc3c(n(c(c2cn(nc2)C)c3)C(=O)OC(C)(C)C)c4 | | InChi: | InChI=1S/C25H27ClN6O3/c1-25(2,3)35-24(34)32-20(17-13-28-31(6)14-17)10-16-12-27-22(11-21(16)32)29-19-8-7-15(9-18(19)26)23(33)30(4)5/h7-14H,1-6H3,(H,27,29) | | Definition date: | 2013-09-05 | | Last modified: | 2014-09-05 | | Release date: | 2013-12-04 | | Identifier: | tert-butyl 6-{[2-chloro-4-(dimethylcarbamoyl)phenyl]amino}-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate |
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 | | 6XE | | Name: | 6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline | | Formula: | C20 H13 F N6 | | SMILES: | Fc5ccc(c1nn2c(nnc2nc1)Cc4cc3cccnc3cc4)cc5 | | InChi: | InChI=1S/C20H13FN6/c21-16-6-4-14(5-7-16)18-12-23-20-25-24-19(27(20)26-18)11-13-3-8-17-15(10-13)2-1-9-22-17/h1-10,12H,11H2 | | Definition date: | 2012-11-13 | | Last modified: | 2014-09-05 | | Release date: | 2013-11-27 | | Identifier: | 6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl}quinoline |
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 | | 6YT | | Name: | N-(3-hydroxypicolinoyl)-S-(pyridin-2-ylmethyl)-L-cysteine | | Formula: | C15 H15 N3 O4 S | | SMILES: | O=C(c1ncccc1O)NC(C(=O)O)CSCc2ncccc2 | | InChi: | InChI=1S/C15H15N3O4S/c19-12-5-3-7-17-13(12)14(20)18-11(15(21)22)9-23-8-10-4-1-2-6-16-10/h1-7,11,19H,8-9H2,(H,18,20)(H,21,22)/t11-/m0/s1 | | Definition date: | 2013-10-01 | | Last modified: | 2014-09-05 | | Release date: | 2014-05-14 | | Identifier: | N-[(3-hydroxypyridin-2-yl)carbonyl]-S-(pyridin-2-ylmethyl)-L-cysteine |
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 | | 73B | | Name: | 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid | | Formula: | C25 H23 Cl N2 O3 | | SMILES: | O=C(O)c4ccc(c1ccc3c(c1)C(Nc2ccc(Cl)cc2)CC(N3C(=O)C)C)cc4 | | InChi: | InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1 | | Definition date: | 2013-04-22 | | Last modified: | 2014-09-05 | | Release date: | 2013-10-02 | | Identifier: | 4-{(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl}benzoic acid |
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 | | BZ0 | | Name: | N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)benzamide | | Formula: | C18 H16 N4 O3 | | SMILES: | O=C(c1ccccc1)NC2=C(N)N(C(=O)NC2=O)Cc3ccccc3 | | InChi: | InChI=1S/C18H16N4O3/c19-15-14(20-16(23)13-9-5-2-6-10-13)17(24)21-18(25)22(15)11-12-7-3-1-4-8-12/h1-10H,11,19H2,(H,20,23)(H,21,24,25) | | Definition date: | 2012-07-18 | | Last modified: | 2014-09-05 | | Release date: | 2013-05-29 | | Identifier: | N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)benzamide |
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 | | BZ5 | | Name: | (1R,2R,4S,5R)-2-(benzo[b]thiophen-5-yl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid | | Formula: | C16 H16 O6 S | | SMILES: | O=C(O)C1(O)CC(O)C(O)C(=O)C1Cc3cc2c(scc2)cc3 | | InChi: | InChI=1S/C16H16O6S/c17-11-7-16(22,15(20)21)10(13(18)14(11)19)6-8-1-2-12-9(5-8)3-4-23-12/h1-5,10-11,14,17,19,22H,6-7H2,(H,20,21)/t10-,11+,14-,16+/m0/s1 | | Definition date: | 2012-08-14 | | Last modified: | 2014-09-05 | | Release date: | 2012-12-14 | | Identifier: | (1R,2R,4S,5R)-2-(1-benzothiophen-5-ylmethyl)-1,4,5-trihydroxy-3-oxocyclohexanecarboxylic acid |
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 | | C1V | | Name: | 3-[4-(2-hydroxyphenyl)phenyl]-4-oxidanyl-6-oxidanylidene-7H-thieno[2,3-b]pyridine-5-carbonitrile | | Formula: | C20 H12 N2 O3 S | | SMILES: | N#CC4=C(O)c1c(scc1c3ccc(c2ccccc2O)cc3)NC4=O | | InChi: | InChI=1S/C20H12N2O3S/c21-9-14-18(24)17-15(10-26-20(17)22-19(14)25)12-7-5-11(6-8-12)13-3-1-2-4-16(13)23/h1-8,10,23H,(H2,22,24,25) | | Definition date: | 2013-11-14 | | Last modified: | 2014-09-05 | | Release date: | 2013-12-25 | | Identifier: | 4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile |
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 | | C2T | | Name: | 3-(1-Ethyl-1,1-dimethylhydrazin-1-ium-2-yl)propanoic acid | | Formula: | C7 H17 N2 O2 | | SMILES: | O=C(O)CCN[N+](C)(C)CC | | InChi: | InChI=1S/C7H16N2O2/c1-4-9(2,3)8-6-5-7(10)11/h8H,4-6H2,1-3H3/p+1 | | Definition date: | 2013-04-02 | | Last modified: | 2014-09-05 | | Release date: | 2014-04-16 | | Identifier: | 2-(2-carboxyethyl)-1-ethyl-1,1-dimethylhydrazinium |
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 | | C3F | | Name: | 3-[7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10-yl]propylcarbamic acid | | Formula: | C16 H17 N5 O4 | | SMILES: | O=C(O)NCCCN2C3=NC(=O)NC(=O)C3=Nc1cc(c(cc12)C)C | | InChi: | InChI=1S/C16H17N5O4/c1-8-6-10-11(7-9(8)2)21(5-3-4-17-16(24)25)13-12(18-10)14(22)20-15(23)19-13/h6-7,17H,3-5H2,1-2H3,(H,24,25)(H,20,22,23) | | Definition date: | 2012-07-16 | | Last modified: | 2014-09-05 | | Release date: | 2013-05-29 | | Identifier: | [3-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)propyl]carbamic acid |
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 | | C54 | | Name: | (1R)-cyclopent-2-ene-1-carboxylic acid | | Formula: | C6 H8 O2 | | SMILES: | O=C(O)C1C=CCC1 | | InChi: | InChI=1S/C6H8O2/c7-6(8)5-3-1-2-4-5/h1,3,5H,2,4H2,(H,7,8)/t5-/m0/s1 | | Definition date: | 2012-03-15 | | Last modified: | 2014-09-05 | | Identifier: | (1R)-cyclopent-2-ene-1-carboxylic acid |
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 | | C56 | | Name: | 4-(DIMETHYLAMINO)-N-{[(2R)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE | | Formula: | C17 H26 N4 O4 | | SMILES: | [O-][N+](=O)c1cc(c(OC)cc1N(C)C)C(=O)NCC2N(CC)CCC2 | | InChi: | InChI=1S/C17H26N4O4/c1-5-20-8-6-7-12(20)11-18-17(22)13-9-15(21(23)24)14(19(2)3)10-16(13)25-4/h9-10,12H,5-8,11H2,1-4H3,(H,18,22)/t12-/m1/s1 | | Definition date: | 2011-09-22 | | Last modified: | 2014-09-05 | | Identifier: | 4-(dimethylamino)-N-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-2-methoxy-5-nitrobenzamide |
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 | | C57 | | Name: | 4-(DIMETHYLAMINO)-N-{[(2S)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE | | Formula: | C17 H26 N4 O4 | | SMILES: | [O-][N+](=O)c1cc(c(OC)cc1N(C)C)C(=O)NCC2N(CC)CCC2 | | InChi: | InChI=1S/C17H26N4O4/c1-5-20-8-6-7-12(20)11-18-17(22)13-9-15(21(23)24)14(19(2)3)10-16(13)25-4/h9-10,12H,5-8,11H2,1-4H3,(H,18,22)/t12-/m0/s1 | | Definition date: | 2011-09-22 | | Last modified: | 2014-09-05 | | Identifier: | 4-(dimethylamino)-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2-methoxy-5-nitrobenzamide |
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 | | CAW | | Name: | N-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]carbamoyl]naphthalene-1-carboxamide | | Formula: | C18 H20 N2 O7 | | SMILES: | O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c3c2ccccc2ccc3 | | InChi: | InChI=1S/C18H20N2O7/c21-8-12-13(22)14(23)15(24)17(27-12)20-18(26)19-16(25)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12-15,17,21-24H,8H2,(H2,19,20,25,26)/t12-,13-,14+,15-,17-/m1/s1 | | Definition date: | 2012-11-21 | | Last modified: | 2014-09-05 | | Release date: | 2013-12-11 | | Identifier: | N-[(naphthalen-1-ylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine |
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 | | 36P | | Name: | 2,3-dihydroindol-1-yl-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone | | Formula: | C16 H12 N2 O S2 | | SMILES: | O=C(c1nc(sc1)c2cscc2)N4c3ccccc3CC4 | | InChi: | InChI=1S/C16H12N2OS2/c19-16(18-7-5-11-3-1-2-4-14(11)18)13-10-21-15(17-13)12-6-8-20-9-12/h1-4,6,8-10H,5,7H2 | | Definition date: | 2013-05-18 | | Last modified: | 2014-09-05 | | Release date: | 2013-09-18 | | Identifier: | 2,3-dihydro-1H-indol-1-yl[2-(thiophen-3-yl)-1,3-thiazol-4-yl]methanone |
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 | | 37X | | Name: | Octyl Glucose Neopentyl Glycol | | Formula: | C27 H52 O12 | | SMILES: | O(CC(CCCCCC)(CCCCCC)COC1OC(CO)C(O)C(O)C1O)C2OC(C(O)C(O)C2O)CO | | InChi: | InChI=1S/C27H52O12/c1-3-5-7-9-11-27(12-10-8-6-4-2,15-36-25-23(34)21(32)19(30)17(13-28)38-25)16-37-26-24(35)22(33)20(31)18(14-29)39-26/h17-26,28-35H,3-16H2,1-2H3/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m0/s1 | | Definition date: | 2014-07-02 | | Last modified: | 2014-09-05 | | Release date: | 2014-08-06 | | Identifier: | 2-[(beta-L-glucopyranosyloxy)methyl]-2-hexyloctyl beta-L-glucopyranoside |
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 | | 386 | | Name: | N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-{[2-(trifluoromethoxy)benzoyl]amino}-1,3-thiazole-4-carboxamide | | Formula: | C20 H10 F5 N5 O5 S | | SMILES: | O=C(Nc4nc(C(=O)Nc3nc2cc1OC(F)(F)Oc1cc2n3)cs4)c5ccccc5OC(F)(F)F | | InChi: | InChI=1S/C20H10F5N5O5S/c21-19(22,23)33-12-4-2-1-3-8(12)15(31)30-18-28-11(7-36-18)16(32)29-17-26-9-5-13-14(6-10(9)27-17)35-20(24,25)34-13/h1-7H,(H,28,30,31)(H2,26,27,29,32) | | Definition date: | 2014-07-03 | | Last modified: | 2014-09-05 | | Release date: | 2014-07-30 | | Identifier: | N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-{[2-(trifluoromethoxy)benzoyl]amino}-1,3-thiazole-4-carboxamide |
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 | | 38B | | Name: | 3-(2-methoxyphenyl)-6-methyl[1,2]oxazolo[5,4-d]pyrimidin-4(5H)-one | | Formula: | C13 H11 N3 O3 | | SMILES: | O=C2NC(=Nc1onc(c12)c3ccccc3OC)C | | InChi: | InChI=1S/C13H11N3O3/c1-7-14-12(17)10-11(16-19-13(10)15-7)8-5-3-4-6-9(8)18-2/h3-6H,1-2H3,(H,14,15,17) | | Definition date: | 2014-07-03 | | Last modified: | 2014-09-05 | | Release date: | 2014-08-06 | | Identifier: | 3-(2-methoxyphenyl)-6-methyl[1,2]oxazolo[5,4-d]pyrimidin-4(5H)-one |
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 | | 38E | | Name: | (5Z)-5-(3,5-difluoro-4-hydroxybenzylidene)-2,3-dimethyl-3,5-dihydro-4H-imidazol-4-one | | Formula: | C12 H10 F2 N2 O2 | | SMILES: | O=C1C(N=C(N1C)C)=Cc2cc(F)c(O)c(F)c2 | | InChi: | InChI=1S/C12H10F2N2O2/c1-6-15-10(12(18)16(6)2)5-7-3-8(13)11(17)9(14)4-7/h3-5,17H,1-2H3/b10-5- | | Definition date: | 2014-07-03 | | Last modified: | 2014-09-05 | | Release date: | 2014-07-23 | | Identifier: | (5Z)-5-(3,5-difluoro-4-hydroxybenzylidene)-2,3-dimethyl-3,5-dihydro-4H-imidazol-4-one |
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