 | | KVI | | Name: | (2S)-2-{[(2R,5S)-5-{[(2S,3S)-2-{[(2S,3R)-2-(acetylamino)-3-hydroxybutanoyl]amino}-3-methylpentanoyl]amino}-2-butyl-4-oxononanoyl]amino}-N~1~-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide | | Formula: | C36 H66 N10 O9 | | SMILES: | O=C(NC(C(=O)NC(C(=O)CC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=[N@H])N)CCC(=O)N)CCCC)CCCC)C(C)CC)C(NC(=O)C)C(O)C | | InChi: | InChI=1S/C36H66N10O9/c1-7-10-13-23(32(52)45-26(16-17-28(37)50)33(53)44-25(31(38)51)15-12-18-41-36(39)40)19-27(49)24(14-11-8-2)43-34(54)29(20(4)9-3)46-35(55)30(21(5)47)42-22(6)48/h20-21,23-26,29-30,47H,7-19H2,1-6H3,(H2,37,50)(H2,38,51)(H,42,48)(H,43,54)(H,44,53)(H,45,52)(H,46,55)(H4,39,40,41)/t20-,21+,23+,24-,25-,26-,29-,30-/m0/s1 | | Definition date: | 2013-10-08 | | Last modified: | 2013-10-11 | | Release date: | 2013-10-16 | | Identifier: | (2S)-2-{[(2R,5S)-5-{[(2S,3S)-2-{[(2S,3R)-2-(acetylamino)-3-hydroxybutanoyl]amino}-3-methylpentanoyl]amino}-2-butyl-4-oxononanoyl]amino}-N~1~-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide (non-preferred name) |
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 | | 0VC | | Name: | 3-[(2S)-azetidin-2-ylmethoxy]-5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]pyridine | | Formula: | C15 H22 N2 O2 | | SMILES: | n2cc(OCC1NCC1)cc(c2)C3CC3CCOC | | InChi: | InChI=1S/C15H22N2O2/c1-18-5-3-11-7-15(11)12-6-14(9-16-8-12)19-10-13-2-4-17-13/h6,8-9,11,13,15,17H,2-5,7,10H2,1H3/t11-,13-,15-/m0/s1 | | Definition date: | 2012-07-06 | | Last modified: | 2013-10-11 | | Release date: | 2013-10-16 | | Identifier: | 3-[(2S)-azetidin-2-ylmethoxy]-5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]pyridine |
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 | | 15O | | Name: | 1-chloronaphthalene | | Formula: | C10 H7 Cl | | SMILES: | Clc2cccc1ccccc12 | | InChi: | InChI=1S/C10H7Cl/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H | | Definition date: | 2012-10-15 | | Last modified: | 2013-10-11 | | Release date: | 2013-10-16 | | Identifier: | 1-chloronaphthalene |
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 | | 1DT | | Name: | N-[(1S)-1-cyclopropylethyl]-2-phenoxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide | | Formula: | C18 H18 N4 O2 | | SMILES: | O=C(c3c2nc(Oc1ccccc1)cnc2nc3)NC(C)C4CC4 | | InChi: | InChI=1S/C18H18N4O2/c1-11(12-7-8-12)21-18(23)14-9-19-17-16(14)22-15(10-20-17)24-13-5-3-2-4-6-13/h2-6,9-12H,7-8H2,1H3,(H,19,20)(H,21,23)/t11-/m0/s1 | | Definition date: | 2012-12-13 | | Last modified: | 2013-10-11 | | Release date: | 2013-10-16 | | Identifier: | N-[(1S)-1-cyclopropylethyl]-2-phenoxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide |
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 | | 1XL | | Name: | 1-deoxy-1-[6-(hydroxymethyl)-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl]-D-arabinitol | | Formula: | C12 H16 N4 O7 | | SMILES: | O=C1C2=NC(=CN(C2=NC(=O)N1)CC(O)C(O)C(O)CO)CO | | InChi: | InChI=1S/C12H16N4O7/c17-3-5-1-16(2-6(19)9(21)7(20)4-18)10-8(13-5)11(22)15-12(23)14-10/h1,6-7,9,17-21H,2-4H2,(H,15,22,23)/t6-,7-,9+/m1/s1 | | Definition date: | 2013-07-29 | | Last modified: | 2013-10-11 | | Release date: | 2013-10-16 | | Identifier: | 1-deoxy-1-[6-(hydroxymethyl)-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl]-D-arabinitol |
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 | | 28F | | Name: | 1-ethyl-3-{6-(pyrimidin-5-yl)-5-[(3R)-tetrahydrofuran-3-ylmethoxy][1,3]thiazolo[5,4-b]pyridin-2-yl}urea | | Formula: | C18 H20 N6 O3 S | | SMILES: | O=C(NCC)Nc1nc2cc(c(nc2s1)OCC3CCOC3)c4cncnc4 | | InChi: | InChI=1S/C18H20N6O3S/c1-2-21-17(25)24-18-22-14-5-13(12-6-19-10-20-7-12)15(23-16(14)28-18)27-9-11-3-4-26-8-11/h5-7,10-11H,2-4,8-9H2,1H3,(H2,21,22,24,25)/t11-/m1/s1 | | Definition date: | 2013-09-10 | | Last modified: | 2013-10-11 | | Release date: | 2013-10-16 | | Identifier: | 1-ethyl-3-{6-(pyrimidin-5-yl)-5-[(3R)-tetrahydrofuran-3-ylmethoxy][1,3]thiazolo[5,4-b]pyridin-2-yl}urea |
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 | | 28G | | Name: | 1-{5-[2-(morpholin-4-yl)ethoxy]-6-(pyridin-3-yl)[1,3]thiazolo[5,4-b]pyridin-2-yl}-3-prop-2-en-1-ylurea | | Formula: | C21 H24 N6 O3 S | | SMILES: | O=C(NCC=C)Nc1nc2cc(c(nc2s1)OCCN3CCOCC3)c4cccnc4 | | InChi: | InChI=1S/C21H24N6O3S/c1-2-5-23-20(28)26-21-24-17-13-16(15-4-3-6-22-14-15)18(25-19(17)31-21)30-12-9-27-7-10-29-11-8-27/h2-4,6,13-14H,1,5,7-12H2,(H2,23,24,26,28) | | Definition date: | 2013-09-10 | | Last modified: | 2013-10-11 | | Release date: | 2013-10-16 | | Identifier: | 1-{5-[2-(morpholin-4-yl)ethoxy]-6-(pyridin-3-yl)[1,3]thiazolo[5,4-b]pyridin-2-yl}-3-prop-2-en-1-ylurea |
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 | | 29J | | Name: | 4-[(1R)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol | | Formula: | C16 H25 N O2 | | SMILES: | OC2(C(c1ccc(O)cc1)CN(C)C)CCCCC2 | | InChi: | InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3/t15-/m0/s1 | | Definition date: | 2013-09-11 | | Last modified: | 2013-10-11 | | Release date: | 2013-10-16 | | Identifier: | 4-[(1R)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol |
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 | | 29Q | | Name: | (5R)-5-(4-chlorophenyl)-2,5-dihydro-3H-imidazo[2,1-a]isoindol-5-ol | | Formula: | C16 H13 Cl N2 O | | SMILES: | Clc1ccc(cc1)C4(O)c2c(cccc2)C3=NCCN34 | | InChi: | InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2/t16-/m1/s1 | | Definition date: | 2013-09-12 | | Last modified: | 2013-10-11 | | Release date: | 2013-10-16 | | Identifier: | (5R)-5-(4-chlorophenyl)-2,5-dihydro-3H-imidazo[2,1-a]isoindol-5-ol |
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 | | 2CX | | Name: | N-[(2S)-3-(9H-carbazol-9-yl)-2-hydroxypropyl]-N-(furan-2-ylmethyl)methanesulfonamide | | Formula: | C21 H22 N2 O4 S | | SMILES: | O=S(=O)(N(Cc1occc1)CC(O)Cn4c2ccccc2c3ccccc34)C | | InChi: | InChI=1S/C21H22N2O4S/c1-28(25,26)22(15-17-7-6-12-27-17)13-16(24)14-23-20-10-4-2-8-18(20)19-9-3-5-11-21(19)23/h2-12,16,24H,13-15H2,1H3/t16-/m1/s1 | | Definition date: | 2013-09-20 | | Last modified: | 2013-10-11 | | Release date: | 2013-10-16 | | Identifier: | N-[(2S)-3-(9H-carbazol-9-yl)-2-hydroxypropyl]-N-(furan-2-ylmethyl)methanesulfonamide |
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 | | 0YP | | Name: | N-[(1E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-(piperidin-1-yl)prop-1-en-2-yl]-4-nitrobenzamide | | Formula: | C22 H22 Br N3 O5 | | SMILES: | O=C(C(=C(Br)c1ccccc1OC)NC(=O)c2ccc([N+]([O-])=O)cc2)N3CCCCC3 | | InChi: | InChI=1S/C22H22BrN3O5/c1-31-18-8-4-3-7-17(18)19(23)20(22(28)25-13-5-2-6-14-25)24-21(27)15-9-11-16(12-10-15)26(29)30/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,24,27) | | Definition date: | 2012-09-14 | | Last modified: | 2013-10-08 | | Release date: | 2013-07-24 | | Identifier: | N-[(1E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-(piperidin-1-yl)prop-1-en-2-yl]-4-nitrobenzamide |
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 | | W07 | | Name: | (2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)propan-2-yl]phenoxy}propane-1,2-diol | | Formula: | C24 H34 O5 | | SMILES: | O(c1ccc(cc1)C(c2ccc(OCC(O)C(C)(C)C)cc2)(C)C)CC(O)CO | | InChi: | InChI=1S/C24H34O5/c1-23(2,3)22(27)16-29-21-12-8-18(9-13-21)24(4,5)17-6-10-20(11-7-17)28-15-19(26)14-25/h6-13,19,22,25-27H,14-16H2,1-5H3/t19-,22-/m0/s1 | | Definition date: | 2013-05-23 | | Last modified: | 2013-10-04 | | Release date: | 2013-10-09 | | Identifier: | (2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)propan-2-yl]phenoxy}propane-1,2-diol |
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 | | W12 | | Name: | (2S)-3-{4-[4-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)heptan-4-yl]phenoxy}propane-1,2-diol | | Formula: | C28 H42 O5 | | SMILES: | O(c1ccc(cc1)C(c2ccc(OCC(O)C(C)(C)C)cc2)(CCC)CCC)CC(O)CO | | InChi: | InChI=1S/C28H42O5/c1-6-16-28(17-7-2,21-8-12-24(13-9-21)32-19-23(30)18-29)22-10-14-25(15-11-22)33-20-26(31)27(3,4)5/h8-15,23,26,29-31H,6-7,16-20H2,1-5H3/t23-,26-/m0/s1 | | Definition date: | 2012-11-08 | | Last modified: | 2013-10-04 | | Release date: | 2013-10-09 | | Identifier: | (2S)-3-{4-[4-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)heptan-4-yl]phenoxy}propane-1,2-diol |
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 | | NU3 | | Name: | 2-(4-hydroxyphenyl)-1H-benzimidazole-4-carboxamide | | Formula: | C14 H11 N3 O2 | | SMILES: | O=C(c3cccc2c3nc(c1ccc(O)cc1)n2)N | | InChi: | InChI=1S/C14H11N3O2/c15-13(19)10-2-1-3-11-12(10)17-14(16-11)8-4-6-9(18)7-5-8/h1-7,18H,(H2,15,19)(H,16,17) | | Definition date: | 2013-08-22 | | Last modified: | 2013-10-04 | | Release date: | 2013-10-09 | | Identifier: | 2-(4-hydroxyphenyl)-1H-benzimidazole-4-carboxamide |
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 | | TLE | | Name: | (5R)-3-ethyl-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one | | Formula: | C12 H16 O2 S | | SMILES: | O=C1SC(/C=C(/C=C)C)(C(O)=C1CC)C | | InChi: | InChI=1S/C12H16O2S/c1-5-8(3)7-12(4)10(13)9(6-2)11(14)15-12/h5,7,13H,1,6H2,2-4H3/b8-7+/t12-/m1/s1 | | Definition date: | 2013-09-19 | | Last modified: | 2013-10-04 | | Release date: | 2013-10-09 | | Identifier: | (5R)-3-ethyl-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one |
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 | | TLG | | Name: | (5R)-3-acetyl-4-hydroxy-5-methyl-5-[(1Z)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one | | Formula: | C12 H14 O3 S | | SMILES: | O=C1SC(C=C(/C=C)C)(C(O)=C1C(=O)C)C | | InChi: | InChI=1S/C12H14O3S/c1-5-7(2)6-12(4)10(14)9(8(3)13)11(15)16-12/h5-6,14H,1H2,2-4H3/b7-6-/t12-/m1/s1 | | Definition date: | 2013-09-19 | | Last modified: | 2013-10-04 | | Release date: | 2013-10-09 | | Identifier: | (5R)-3-acetyl-4-hydroxy-5-methyl-5-[(1Z)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one |
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 | | TLJ | | Name: | (5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]-3-propylthiophen-2(5H)-one | | Formula: | C13 H18 O2 S | | SMILES: | O=C1SC(/C=C(/C=C)C)(C(O)=C1CCC)C | | InChi: | InChI=1S/C13H18O2S/c1-5-7-10-11(14)13(4,16-12(10)15)8-9(3)6-2/h6,8,14H,2,5,7H2,1,3-4H3/b9-8+/t13-/m1/s1 | | Definition date: | 2013-09-19 | | Last modified: | 2013-10-04 | | Release date: | 2013-10-09 | | Identifier: | (5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]-3-propylthiophen-2(5H)-one |
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 | | O11 | | Name: | (2S)-3-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)pentan-3-yl]phenoxy}propane-1,2-diol | | Formula: | C26 H38 O5 | | SMILES: | O(c1ccc(cc1)C(c2ccc(OCC(O)C(C)(C)C)cc2)(CC)CC)CC(O)CO | | InChi: | InChI=1S/C26H38O5/c1-6-26(7-2,19-8-12-22(13-9-19)30-17-21(28)16-27)20-10-14-23(15-11-20)31-18-24(29)25(3,4)5/h8-15,21,24,27-29H,6-7,16-18H2,1-5H3/t21-,24-/m0/s1 | | Definition date: | 2013-05-24 | | Last modified: | 2013-10-04 | | Release date: | 2013-10-09 | | Identifier: | (2S)-3-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)pentan-3-yl]phenoxy}propane-1,2-diol |
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 | | T08 | | Name: | (2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propan-2-yl]-2-methylphenoxy}propane-1,2-diol | | Formula: | C26 H38 O5 | | SMILES: | O(c1ccc(cc1C)C(c2ccc(OCC(O)C(C)(C)C)c(c2)C)(C)C)CC(O)CO | | InChi: | InChI=1S/C26H38O5/c1-17-12-19(8-10-22(17)30-15-21(28)14-27)26(6,7)20-9-11-23(18(2)13-20)31-16-24(29)25(3,4)5/h8-13,21,24,27-29H,14-16H2,1-7H3/t21-,24-/m0/s1 | | Definition date: | 2013-05-24 | | Last modified: | 2013-10-04 | | Release date: | 2013-10-09 | | Identifier: | (2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propan-2-yl]-2-methylphenoxy}propane-1,2-diol |
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 | | KFQ | | Name: | 1-sulfanyl[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one | | Formula: | C9 H6 N4 O S | | SMILES: | O=C3Nc1c(cccc1)n2c3nnc2S | | InChi: | InChI=1S/C9H6N4OS/c14-8-7-11-12-9(15)13(7)6-4-2-1-3-5(6)10-8/h1-4H,(H,10,14)(H,12,15) | | Definition date: | 2013-05-03 | | Last modified: | 2013-10-04 | | Release date: | 2013-10-09 | | Identifier: | 1-sulfanyl[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one |
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 | | 1B7 | | Name: | N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-(4-propylthiophen-3-yl)-L-alanine | | Formula: | C21 H25 Cl N2 O2 S | | SMILES: | O=C(O)C(NC1=NC(C)(C)Cc2cc(Cl)ccc12)Cc3c(csc3)CCC | | InChi: | InChI=1S/C21H25ClN2O2S/c1-4-5-13-11-27-12-15(13)9-18(20(25)26)23-19-17-7-6-16(22)8-14(17)10-21(2,3)24-19/h6-8,11-12,18H,4-5,9-10H2,1-3H3,(H,23,24)(H,25,26)/t18-/m0/s1 | | Definition date: | 2012-11-21 | | Last modified: | 2013-10-04 | | Release date: | 2013-10-09 | | Identifier: | N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-(4-propylthiophen-3-yl)-L-alanine |
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 | | 1OM | | Name: | 4-{bis[4-(dimethylamino)phenyl]methyl}phenol | | Formula: | C23 H26 N2 O | | SMILES: | Oc1ccc(cc1)C(c2ccc(N(C)C)cc2)c3ccc(N(C)C)cc3 | | InChi: | InChI=1S/C23H26N2O/c1-24(2)20-11-5-17(6-12-20)23(19-9-15-22(26)16-10-19)18-7-13-21(14-8-18)25(3)4/h5-16,23,26H,1-4H3 | | Definition date: | 2013-04-11 | | Last modified: | 2013-10-04 | | Release date: | 2013-10-09 | | Identifier: | 4-{bis[4-(dimethylamino)phenyl]methyl}phenol |
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 | | 1QZ | | Name: | 6-ethyl-5-{(3S)-3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine | | Formula: | C26 H25 N5 O | | SMILES: | n4c(c(C#CC(c3cc(c2c1ccncc1ccc2)cc(OC)c3)C)c(nc4N)N)CC | | InChi: | InChI=1S/C26H25N5O/c1-4-24-23(25(27)31-26(28)30-24)9-8-16(2)18-12-19(14-20(13-18)32-3)21-7-5-6-17-15-29-11-10-22(17)21/h5-7,10-16H,4H2,1-3H3,(H4,27,28,30,31)/t16-/m1/s1 | | Definition date: | 2013-05-02 | | Last modified: | 2013-10-04 | | Release date: | 2013-10-09 | | Identifier: | 6-ethyl-5-{(3S)-3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine |
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 | | 1R0 | | Name: | 6-ethyl-5-{3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine | | Formula: | C25 H23 N5 O | | SMILES: | n4c(c(C#CCc3cc(c2c1ccncc1ccc2)cc(OC)c3)c(nc4N)N)CC | | InChi: | InChI=1S/C25H23N5O/c1-3-23-22(24(26)30-25(27)29-23)9-4-6-16-12-18(14-19(13-16)31-2)20-8-5-7-17-15-28-11-10-21(17)20/h5,7-8,10-15H,3,6H2,1-2H3,(H4,26,27,29,30) | | Definition date: | 2013-05-02 | | Last modified: | 2013-10-04 | | Release date: | 2013-10-09 | | Identifier: | 6-ethyl-5-{3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine |
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 | | M7U | | Name: | (2R)-2-(hexadecanoyloxy)-3-{[(10R)-10-methyloctadecanoyl]oxy}propyl phosphate | | Formula: | C38 H75 O8 P | | SMILES: | [O-]P(=O)([O-])OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC(C)CCCCCCCC | | InChi: | InChI=1S/C38H75O8P/c1-4-6-8-10-12-13-14-15-16-17-18-24-28-32-38(40)46-36(34-45-47(41,42)43)33-44-37(39)31-27-23-20-19-22-26-30-35(3)29-25-21-11-9-7-5-2/h35-36H,4-34H2,1-3H3,(H2,41,42,43)/p-2/t35-,36-/m1/s1 | | Definition date: | 2013-09-19 | | Last modified: | 2013-10-04 | | Release date: | 2013-10-09 | | Identifier: | (2R)-2-(hexadecanoyloxy)-3-{[(10R)-10-methyloctadecanoyl]oxy}propyl phosphate |
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