 | | 3UA | | Name: | (2R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,3,4,4-tetrafluorotetrahydrofuran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) | | Formula: | C15 H20 F4 N2 O15 P2 | | SMILES: | O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(F)(F)C3(F)F)C(O)CO)O)O | | InChi: | InChI=1S/C15H20F4N2O15P2/c16-14(17)10(5(23)3-22)34-12(15(14,18)19)35-38(30,31)36-37(28,29)32-4-6-8(25)9(26)11(33-6)21-2-1-7(24)20-13(21)27/h1-2,5-6,8-12,22-23,25-26H,3-4H2,(H,28,29)(H,30,31)(H,20,24,27)/t5-,6-,8-,9-,10+,11-,12-/m1/s1 | | Definition date: | 2014-10-31 | | Last modified: | 2015-01-16 | | Release date: | 2015-01-21 | | Identifier: | (2R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,3,4,4-tetrafluorotetrahydrofuran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
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 | | 3UC | | Name: | [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,5S,6R)-3,3,4,4-tetrafluoro-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name) | | Formula: | C15 H20 F4 N2 O15 P2 | | SMILES: | O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(O)C(F)(F)C3(F)F)CO)O)O | | InChi: | InChI=1S/C15H20F4N2O15P2/c16-14(17)10(26)5(3-22)34-12(15(14,18)19)35-38(30,31)36-37(28,29)32-4-6-8(24)9(25)11(33-6)21-2-1-7(23)20-13(21)27/h1-2,5-6,8-12,22,24-26H,3-4H2,(H,28,29)(H,30,31)(H,20,23,27)/t5-,6-,8-,9-,10+,11-,12-/m1/s1 | | Definition date: | 2014-10-31 | | Last modified: | 2015-01-16 | | Release date: | 2015-01-21 | | Identifier: | [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,5S,6R)-3,3,4,4-tetrafluoro-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name) |
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 | | 3V6 | | Name: | Bactobolin A | | Formula: | C15 H22 Cl2 N2 O5 | | SMILES: | ClC(Cl)C2(OC(=O)C1=C(O)CC(C(O)C1C2NC(=O)C(N)C)C)C | | InChi: | InChI=1S/C15H22Cl2N2O5/c1-5-4-7(20)8-9(10(5)21)11(19-12(22)6(2)18)15(3,14(16)17)24-13(8)23/h5-6,9-11,14,20-21H,4,18H2,1-3H3,(H,19,22)/t5-,6+,9+,10+,11-,15+/m1/s1 | | Definition date: | 2014-11-11 | | Last modified: | 2015-01-16 | | Release date: | 2015-01-21 | | Identifier: | N-[(3S,4R,4aR,5S,6R)-3-(dichloromethyl)-5,8-dihydroxy-3,6-dimethyl-1-oxo-3,4,4a,5,6,7-hexahydro-1H-isochromen-4-yl]-L-alaninamide |
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 | | AOB | | Name: | (E)-2-amino-4-oxo-6-styryl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile | | Formula: | C15 H11 N5 O | | SMILES: | N#Cc1c(nc2N=C(N)NC(=O)c12)C=Cc3ccccc3 | | InChi: | InChI=1S/C15H11N5O/c16-8-10-11(7-6-9-4-2-1-3-5-9)18-13-12(10)14(21)20-15(17)19-13/h1-7H,(H4,17,18,19,20,21)/b7-6+ | | Definition date: | 2014-01-15 | | Last modified: | 2015-01-16 | | Release date: | 2015-01-21 | | Identifier: | 2-amino-4-oxo-6-[(E)-2-phenylethenyl]-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile |
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 | | EG6 | | Name: | N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-serine | | Formula: | C15 H13 F3 N2 O4 S | | SMILES: | O=C(O)C(NC(=O)c1sc(nc1C)c2ccc(cc2)C(F)(F)F)CO | | InChi: | InChI=1S/C15H13F3N2O4S/c1-7-11(12(22)20-10(6-21)14(23)24)25-13(19-7)8-2-4-9(5-3-8)15(16,17)18/h2-5,10,21H,6H2,1H3,(H,20,22)(H,23,24) | | Definition date: | 2014-09-22 | | Last modified: | 2015-01-16 | | Release date: | 2015-01-21 | | Identifier: | N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-serine |
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 | | FQW | | Name: | 2-amino-5-phenethyl-6-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one | | Formula: | C20 H18 N4 O | | SMILES: | O=C1c2c(c(nc2N=C(N)N1)c3ccccc3)CCc4ccccc4 | | InChi: | InChI=1S/C20H18N4O/c21-20-23-18-16(19(25)24-20)15(12-11-13-7-3-1-4-8-13)17(22-18)14-9-5-2-6-10-14/h1-10H,11-12H2,(H4,21,22,23,24,25) | | Definition date: | 2014-01-16 | | Last modified: | 2015-01-16 | | Release date: | 2015-01-21 | | Identifier: | 2-amino-6-phenyl-5-(2-phenylethyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one |
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 | | EWW | | Name: | 2-chloro-4-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide | | Formula: | C13 H12 Cl N3 O4 S2 | | SMILES: | O=C2C=C(N=C(SCC(=O)c1ccc(c(Cl)c1)S(=O)(=O)N)N2)C | | InChi: | InChI=1S/C13H12ClN3O4S2/c1-7-4-12(19)17-13(16-7)22-6-10(18)8-2-3-11(9(14)5-8)23(15,20)21/h2-5H,6H2,1H3,(H2,15,20,21)(H,16,17,19) | | Definition date: | 2014-07-23 | | Last modified: | 2015-01-16 | | Release date: | 2015-01-21 | | Identifier: | 2-chloro-4-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide |
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 | | EWY | | Name: | 3-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide | | Formula: | C13 H13 N3 O4 S2 | | SMILES: | O=C2C=C(N=C(SCC(=O)c1cccc(c1)S(=O)(=O)N)N2)C | | InChi: | InChI=1S/C13H13N3O4S2/c1-8-5-12(18)16-13(15-8)21-7-11(17)9-3-2-4-10(6-9)22(14,19)20/h2-6H,7H2,1H3,(H2,14,19,20)(H,15,16,18) | | Definition date: | 2014-07-24 | | Last modified: | 2015-01-16 | | Release date: | 2015-01-21 | | Identifier: | 3-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide |
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 | | EWZ | | Name: | 5-{[(4-tert-butyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}-2-chlorobenzenesulfonamide | | Formula: | C16 H18 Cl N3 O4 S2 | | SMILES: | O=C2C=C(N=C(SCC(=O)c1ccc(Cl)c(c1)S(=O)(=O)N)N2)C(C)(C)C | | InChi: | InChI=1S/C16H18ClN3O4S2/c1-16(2,3)13-7-14(22)20-15(19-13)25-8-11(21)9-4-5-10(17)12(6-9)26(18,23)24/h4-7H,8H2,1-3H3,(H2,18,23,24)(H,19,20,22) | | Definition date: | 2014-07-24 | | Last modified: | 2015-01-16 | | Release date: | 2015-01-21 | | Identifier: | 5-{[(4-tert-butyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}-2-chlorobenzenesulfonamide |
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 | | H0V | | Name: | 5-phenethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine | | Formula: | C14 H15 N5 | | SMILES: | n1c(c2c(nc1N)ncc2CCc3ccccc3)N | | InChi: | InChI=1S/C14H15N5/c15-12-11-10(7-6-9-4-2-1-3-5-9)8-17-13(11)19-14(16)18-12/h1-5,8H,6-7H2,(H5,15,16,17,18,19) | | Definition date: | 2014-01-15 | | Last modified: | 2015-01-16 | | Release date: | 2015-01-21 | | Identifier: | 5-(2-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine |
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 | | 4NR | | Name: | 5-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine | | Formula: | C12 H10 F N5 | | SMILES: | Fc3ccc(C1=CN=C2C1=C(N=C(N)N2)N)cc3 | | InChi: | InChI=1S/C12H10FN5/c13-7-3-1-6(2-4-7)8-5-16-11-9(8)10(14)17-12(15)18-11/h1-5H,(H5,14,15,16,17,18) | | Definition date: | 2014-01-15 | | Last modified: | 2015-01-16 | | Release date: | 2015-01-21 | | Identifier: | 5-(4-fluorophenyl)-1H-pyrrolo[2,3-d]pyrimidine-2,4-diamine |
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 | | UPT | | Name: | 1-[(2R,3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-sulfidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4(1H,3H)-dione | | Formula: | C9 H11 N2 O7 P S | | SMILES: | S=P1(OC2C(OC(C2O1)CO)N3C=CC(=O)NC3=O)O | | InChi: | InChI=1S/C9H11N2O7PS/c12-3-4-6-7(18-19(15,20)17-6)8(16-4)11-2-1-5(13)10-9(11)14/h1-2,4,6-8,12H,3H2,(H,15,20)(H,10,13,14)/t4-,6-,7-,8-,19-/m1/s1 | | Definition date: | 2014-10-20 | | Last modified: | 2015-01-09 | | Release date: | 2015-01-14 | | Identifier: | 1-[(2R,3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-sulfidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4(1H,3H)-dione |
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 | | UCG | | Name: | 3'-O-[(R)-{[(2R,3aR,4R,6R,6aR)-6-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-hydroxy-2-oxidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]methoxy}(hydroxy)phosphoryl]uridine 5'-(dihydrogen phosphate) | | Formula: | C19 H24 N7 O18 P3 | | SMILES: | O=P(O)(O)OCC6OC(N1C=CC(=O)NC1=O)C(O)C6OP(=O)(O)OCC4OC(n2c3N=C(N)NC(=O)c3nc2)C5OP(=O)(O)OC45 | | InChi: | InChI=1S/C19H24N7O18P3/c20-18-23-14-9(15(29)24-18)21-5-26(14)17-13-12(43-47(36,37)44-13)7(41-17)4-39-46(34,35)42-11-6(3-38-45(31,32)33)40-16(10(11)28)25-2-1-8(27)22-19(25)30/h1-2,5-7,10-13,16-17,28H,3-4H2,(H,34,35)(H,36,37)(H,22,27,30)(H2,31,32,33)(H3,20,23,24,29)/t6-,7-,10-,11-,12-,13-,16-,17-/m1/s1 | | Definition date: | 2014-08-19 | | Last modified: | 2015-01-09 | | Release date: | 2015-01-14 | | Identifier: | 3'-O-[(R)-{[(2R,3aR,4R,6R,6aR)-6-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-hydroxy-2-oxidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]methoxy}(hydroxy)phosphoryl]uridine 5'-(dihydrogen phosphate) |
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 | | LRK | | Name: | (2S)-2-azanyl-6-[[(2R,4R)-1,4-bis(oxidanyl)-3-oxidanylidene-5-phosphonooxy-pentan-2-yl]amino]hexanoic acid | | Formula: | C11 H23 N2 O9 P | | SMILES: | O=P(OCC(O)C(=O)C(NCCCCC(C(=O)O)N)CO)(O)O | | InChi: | InChI=1S/C11H23N2O9P/c12-7(11(17)18)3-1-2-4-13-8(5-14)10(16)9(15)6-22-23(19,20)21/h7-9,13-15H,1-6,12H2,(H,17,18)(H2,19,20,21)/t7-,8+,9+/m0/s1 | | Definition date: | 2014-11-17 | | Last modified: | 2015-01-09 | | Release date: | 2015-01-14 | | Identifier: | (2S)-2-amino-6-{[(2R,4R)-1,4-dihydroxy-3-oxo-5-(phosphonooxy)pentan-2-yl]amino}hexanoic acid (non-preferred name) |
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 | | 30T | | Name: | trans-4-({6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-(phenylsulfonyl)pyridin-2-yl}amino)cyclohexanol | | Formula: | C26 H27 N5 O3 S | | SMILES: | O=S(=O)(c1ccccc1)c3cc(nc(NC2CCC(O)CC2)c3)Nc4nnc(c4)c5ccccc5 | | InChi: | InChI=1S/C26H27N5O3S/c32-20-13-11-19(12-14-20)27-24-15-22(35(33,34)21-9-5-2-6-10-21)16-25(28-24)29-26-17-23(30-31-26)18-7-3-1-4-8-18/h1-10,15-17,19-20,32H,11-14H2,(H3,27,28,29,30,31)/t19-,20- | | Definition date: | 2014-05-14 | | Last modified: | 2015-01-09 | | Release date: | 2015-01-14 | | Identifier: | trans-4-({6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-(phenylsulfonyl)pyridin-2-yl}amino)cyclohexanol |
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 | | 3W9 | | Name: | 4-(diethylamino)benzaldehyde | | Formula: | C11 H15 N O | | SMILES: | O=Cc1ccc(N(CC)CC)cc1 | | InChi: | InChI=1S/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H3 | | Definition date: | 2014-11-24 | | Last modified: | 2015-01-09 | | Release date: | 2015-01-14 | | Identifier: | 4-(diethylamino)benzaldehyde |
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 | | 3ZL | | Name: | N~6~-[(1Z)-4-amino-3-oxopenta-1,4-dien-1-yl]-L-lysine | | Formula: | C11 H19 N3 O3 | | SMILES: | O=C(O)C(N)CCCCN/C=CC(=O)C(=C)/N | | InChi: | InChI=1S/C11H19N3O3/c1-8(12)10(15)5-7-14-6-3-2-4-9(13)11(16)17/h5,7,9,14H,1-4,6,12-13H2,(H,16,17)/b7-5-/t9-/m0/s1 | | Definition date: | 2014-12-15 | | Last modified: | 2015-01-09 | | Release date: | 2015-01-14 | | Identifier: | N~6~-[(1Z)-4-amino-3-oxopenta-1,4-dien-1-yl]-L-lysine |
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 | | 40Q | | Name: | 4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoic acid | | Formula: | C14 H16 N6 O3 | | SMILES: | O=C(O)c1ccc(cc1)NCC3NC2=C(N=C(N)NC2=O)NC3 | | InChi: | InChI=1S/C14H16N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,9,16,18H,5-6H2,(H,22,23)(H4,15,17,19,20,21)/t9-/m0/s1 | | Definition date: | 2015-01-06 | | Last modified: | 2015-01-09 | | Release date: | 2015-01-14 | | Identifier: | 4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoic acid |
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 | | PUN | | Name: | 2,2,4,4,6,6,8-heptamethylnonane | | Formula: | C16 H34 | | SMILES: | CC(CC(CC(CC(C)C)(C)C)(C)C)(C)C | | InChi: | InChI=1S/C16H34/c1-13(2)10-15(6,7)12-16(8,9)11-14(3,4)5/h13H,10-12H2,1-9H3 | | Definition date: | 2014-07-24 | | Last modified: | 2015-01-09 | | Release date: | 2015-01-14 | | Identifier: | 2,2,4,4,6,6,8-heptamethylnonane |
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 | | 3RF | | Name: | N~2~-(4-aminophenyl)-N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine | | Formula: | C20 H19 N7 | | SMILES: | n1c(nc4c(c1Nc2nnc(c2)C3CC3)cccc4)Nc5ccc(N)cc5 | | InChi: | InChI=1S/C20H19N7/c21-13-7-9-14(10-8-13)22-20-23-16-4-2-1-3-15(16)19(25-20)24-18-11-17(26-27-18)12-5-6-12/h1-4,7-12H,5-6,21H2,(H3,22,23,24,25,26,27) | | Definition date: | 2014-10-14 | | Last modified: | 2015-01-09 | | Release date: | 2015-01-14 | | Identifier: | N~2~-(4-aminophenyl)-N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine |
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 | | 3RJ | | Name: | N~2~-(1H-benzimidazol-6-yl)-N~4~-(5-cyclobutyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine | | Formula: | C22 H20 N8 | | SMILES: | n1c(nc4c(c1Nc2nnc(c2)C3CCC3)cccc4)Nc6ccc5ncnc5c6 | | InChi: | InChI=1S/C22H20N8/c1-2-7-16-15(6-1)21(27-20-11-18(29-30-20)13-4-3-5-13)28-22(26-16)25-14-8-9-17-19(10-14)24-12-23-17/h1-2,6-13H,3-5H2,(H,23,24)(H3,25,26,27,28,29,30) | | Definition date: | 2014-10-14 | | Last modified: | 2015-01-09 | | Release date: | 2015-01-14 | | Identifier: | N~2~-(1H-benzimidazol-6-yl)-N~4~-(5-cyclobutyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine |
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 | | 3SN | | Name: | N-[4-(4-acetylpiperazin-1-yl)-2-fluorobenzyl]-N-cyclobutylbenzenesulfonamide | | Formula: | C23 H28 F N3 O3 S | | SMILES: | O=C(N4CCN(c1ccc(c(F)c1)CN(C2CCC2)S(=O)(=O)c3ccccc3)CC4)C | | InChi: | InChI=1S/C23H28FN3O3S/c1-18(28)25-12-14-26(15-13-25)21-11-10-19(23(24)16-21)17-27(20-6-5-7-20)31(29,30)22-8-3-2-4-9-22/h2-4,8-11,16,20H,5-7,12-15,17H2,1H3 | | Definition date: | 2014-10-20 | | Last modified: | 2015-01-09 | | Release date: | 2015-01-14 | | Identifier: | N-[4-(4-acetylpiperazin-1-yl)-2-fluorobenzyl]-N-cyclobutylbenzenesulfonamide |
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 | | 3SX | | Name: | N-[4-(4-acetylpiperazin-1-yl)benzyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide | | Formula: | C24 H33 N3 O3 S | | SMILES: | O=C(N3CCN(c1ccc(cc1)CN(CC(C)C)S(=O)(=O)Cc2ccccc2)CC3)C | | InChi: | InChI=1S/C24H33N3O3S/c1-20(2)17-27(31(29,30)19-23-7-5-4-6-8-23)18-22-9-11-24(12-10-22)26-15-13-25(14-16-26)21(3)28/h4-12,20H,13-19H2,1-3H3 | | Definition date: | 2014-10-22 | | Last modified: | 2015-01-09 | | Release date: | 2015-01-14 | | Identifier: | N-[4-(4-acetylpiperazin-1-yl)benzyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide |
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 | | 3UM | | Name: | (5beta,6alpha,8alpha,14alpha)-13-ethenyl-5,6-dihydroxy-14-methylpodocarp-12-en-15-oic acid | | Formula: | C20 H30 O4 | | SMILES: | O=C(O)C3(C)C2(O)C(C1CC=C(/C=C)C(C1CC2O)C)(C)CCC3 | | InChi: | InChI=1S/C20H30O4/c1-5-13-7-8-15-14(12(13)2)11-16(21)20(24)18(15,3)9-6-10-19(20,4)17(22)23/h5,7,12,14-16,21,24H,1,6,8-11H2,2-4H3,(H,22,23)/t12-,14-,15-,16+,18+,19+,20-/m0/s1 | | Definition date: | 2014-11-05 | | Last modified: | 2015-01-09 | | Release date: | 2015-01-14 | | Identifier: | (5beta,6alpha,8alpha,14alpha)-13-ethenyl-5,6-dihydroxy-14-methylpodocarp-12-en-15-oic acid |
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 | | 3VF | | Name: | N-[(2-cyanopyrimidin-4-yl)methyl]-3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-4-methoxybenzamide | | Formula: | C24 H20 Cl2 N4 O3 | | SMILES: | N#Cc1nc(ccn1)CNC(=O)c3ccc(OC)c(C(=O)C(c2cc(Cl)cc(Cl)c2)(C)C)c3 | | InChi: | InChI=1S/C24H20Cl2N4O3/c1-24(2,15-9-16(25)11-17(26)10-15)22(31)19-8-14(4-5-20(19)33-3)23(32)29-13-18-6-7-28-21(12-27)30-18/h4-11H,13H2,1-3H3,(H,29,32) | | Definition date: | 2014-11-13 | | Last modified: | 2015-01-09 | | Release date: | 2015-01-14 | | Identifier: | N-[(2-cyanopyrimidin-4-yl)methyl]-3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-4-methoxybenzamide |
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