 | | RR2 | | Name: | (mu-11,11'-bidipyrido[3,2-a:2',3'-c]phenazine-1kappa~2~N~4~,N~5~:2kappa~2~N~4'~,N~5'~)[tetrakis(1,10-phenanthroline-kappa~2~N~1~,N~10~)]diruthenium | | Formula: | C84 H50 N16 Ru2 | | SMILES: | n2c%14cc(ccc%14nc3c%13c%12c1n(cccc1c23)[Ru]%117(n6cccc5ccc4cccn7c4c56)(n9c8c%10c(ccc8ccc9)cccn%10%11)n%12ccc%13)c%16ccc%15nc%17c%20c%19c%18c(c%17nc%15c%16)cccn%18[Ru]%24%28(n%19ccc%20)(n%22c%21c%23c(ccc%21ccc%22)cccn%23%24)n%26cccc%25ccc%27c(c%25%26)n%28ccc%27 | | InChi: | InChI=1S/C36H18N8.4C12H8N2.2Ru/c1-5-21-29(37-13-1)31-23(7-3-15-39-31)35-33(21)41-25-11-9-19(17-27(25)43-35)20-10-12-26-28(18-20)44-36-24-8-4-16-40-32(24)30-22(34(36)42-26)6-2-14-38-30 | | Definition date: | 2012-10-05 | | Last modified: | 2014-02-28 | | Release date: | 2014-03-05 | | Identifier: | (mu-11,11'-bidipyrido[3,2-a:2',3'-c]phenazine-1kappa~2~N~4~,N~5~:2kappa~2~N~4'~,N~5'~)[tetrakis(1,10-phenanthroline-kappa~2~N~1~,N~10~)]diruthenium |
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 | | SH3 | | Name: | N-[2-(1,3-benzodioxol-5-yl)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide | | Formula: | C18 H27 N2 O9 P | | SMILES: | O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCc1ccc2OCOc2c1 | | InChi: | InChI=1S/C18H27N2O9P/c1-18(2,10-29-30(24,25)26)16(22)17(23)20-8-6-15(21)19-7-5-12-3-4-13-14(9-12)28-11-27-13/h3-4,9,16,22H,5-8,10-11H2,1-2H3,(H,19,21)(H,20,23)(H2,24,25,26)/t16-/m0/s1 | | Definition date: | 2013-11-14 | | Last modified: | 2014-02-28 | | Release date: | 2014-03-05 | | Identifier: | N-[2-(1,3-benzodioxol-5-yl)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide |
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 | | 9AI | | Name: | N-prop-2-en-1-ylthioformamide | | Formula: | C4 H7 N S | | SMILES: | S=CNCC=C | | InChi: | InChI=1S/C4H7NS/c1-2-3-5-4-6/h2,4H,1,3H2,(H,5,6) | | Definition date: | 2013-12-17 | | Last modified: | 2014-02-28 | | Release date: | 2014-03-05 | | Identifier: | N-prop-2-en-1-ylthioformamide |
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 | | 9BE | | Name: | N-benzylthioformamide | | Formula: | C8 H9 N S | | SMILES: | S=CNCc1ccccc1 | | InChi: | InChI=1S/C8H9NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10) | | Definition date: | 2013-12-17 | | Last modified: | 2014-02-28 | | Release date: | 2014-03-05 | | Identifier: | N-benzylthioformamide |
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 | | AZ4 | | Name: | N-[(2S)-4-(5-fluoropyrimidin-2-yl)-1-({4-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]piperazin-1-yl}sulfonyl)butan-2-yl]-N-hydroxyformamide | | Formula: | C19 H23 F4 N7 O5 S | | SMILES: | O=S(=O)(N2CCN(c1ncc(OCC(F)(F)F)cn1)CC2)CC(N(O)C=O)CCc3ncc(F)cn3 | | InChi: | InChI=1S/C19H23F4N7O5S/c20-14-7-24-17(25-8-14)2-1-15(30(32)13-31)11-36(33,34)29-5-3-28(4-6-29)18-26-9-16(10-27-18)35-12-19(21,22)23/h7-10,13,15,32H,1-6,11-12H2/t15-/m0/s1 | | Definition date: | 2013-12-20 | | Last modified: | 2014-02-28 | | Release date: | 2014-03-05 | | Identifier: | N-[(2S)-4-(5-fluoropyrimidin-2-yl)-1-({4-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]piperazin-1-yl}sulfonyl)butan-2-yl]-N-hydroxyformamide |
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 | | AZ6 | | Name: | 3-[({2-[4-({[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl}sulfonyl)piperazin-1-yl]pyrimidin-5-yl}oxy)methyl]benzonitrile | | Formula: | C21 H23 N7 O5 S | | SMILES: | O=S(=O)(N3CCN(c2ncc(OCc1cccc(C#N)c1)cn2)CC3)CC4(C(=O)NC(=O)N4)C | | InChi: | InChI=1S/C21H23N7O5S/c1-21(18(29)25-20(30)26-21)14-34(31,32)28-7-5-27(6-8-28)19-23-11-17(12-24-19)33-13-16-4-2-3-15(9-16)10-22/h2-4,9,11-12H,5-8,13-14H2,1H3,(H2,25,26,29,30)/t21-/m1/s1 | | Definition date: | 2013-12-20 | | Last modified: | 2014-02-28 | | Release date: | 2014-03-05 | | Identifier: | 3-[({2-[4-({[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl}sulfonyl)piperazin-1-yl]pyrimidin-5-yl}oxy)methyl]benzonitrile |
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 | | F95 | | Name: | (7,8-dihydroxy-2-oxo-2H-chromen-4-yl)acetic acid | | Formula: | C11 H8 O6 | | SMILES: | O=C(O)CC=1c2c(OC(=O)C=1)c(O)c(O)cc2 | | InChi: | InChI=1S/C11H8O6/c12-7-2-1-6-5(3-8(13)14)4-9(15)17-11(6)10(7)16/h1-2,4,12,16H,3H2,(H,13,14) | | Definition date: | 2013-03-08 | | Last modified: | 2014-02-28 | | Release date: | 2014-03-05 | | Identifier: | (7,8-dihydroxy-2-oxo-2H-chromen-4-yl)acetic acid |
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 | | 2B0 | | Name: | [2-(4-formyl-5-hydroxy-6-methylpyridin-3-yl)ethyl]phosphonic acid | | Formula: | C9 H12 N O5 P | | SMILES: | O=P(O)(O)CCc1cnc(c(O)c1C=O)C | | InChi: | InChI=1S/C9H12NO5P/c1-6-9(12)8(5-11)7(4-10-6)2-3-16(13,14)15/h4-5,12H,2-3H2,1H3,(H2,13,14,15) | | Definition date: | 2013-09-18 | | Last modified: | 2014-02-28 | | Release date: | 2014-03-05 | | Identifier: | [2-(4-formyl-5-hydroxy-6-methylpyridin-3-yl)ethyl]phosphonic acid |
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 | | 2B1 | | Name: | (4-{[(E)-1,3-benzothiazol-2-yldiazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate | | Formula: | C15 H15 N4 O5 P S | | SMILES: | O=P(O)(O)OCc1cnc(c(O)c1C/N=N/c2nc3ccccc3s2)C | | InChi: | InChI=1S/C15H15N4O5PS/c1-9-14(20)11(10(6-16-9)8-24-25(21,22)23)7-17-19-15-18-12-4-2-3-5-13(12)26-15/h2-6,20H,7-8H2,1H3,(H2,21,22,23)/b19-17+ | | Definition date: | 2013-09-18 | | Last modified: | 2014-02-28 | | Release date: | 2014-03-05 | | Identifier: | (4-{[(E)-1,3-benzothiazol-2-yldiazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate |
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 | | 2B6 | | Name: | (4-{[(E)-(1,3-benzothiazol-2-ylcarbonyl)diazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate | | Formula: | C16 H15 N4 O6 P S | | SMILES: | O=P(O)(O)OCc1cnc(c(O)c1C/N=N/C(=O)c2nc3ccccc3s2)C | | InChi: | InChI=1S/C16H15N4O6PS/c1-9-14(21)11(10(6-17-9)8-26-27(23,24)25)7-18-20-15(22)16-19-12-4-2-3-5-13(12)28-16/h2-6,21H,7-8H2,1H3,(H2,23,24,25)/b20-18+ | | Definition date: | 2013-09-18 | | Last modified: | 2014-02-28 | | Release date: | 2014-03-05 | | Identifier: | (4-{[(E)-(1,3-benzothiazol-2-ylcarbonyl)diazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate |
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 | | 2B9 | | Name: | [(4Z)-5-hydroxy-6-methyl-4-{[(E)-(pyridin-4-ylcarbonyl)diazenyl]methylidene}-1,4-dihydropyridin-3-yl]methyl dihydrogen phosphate | | Formula: | C14 H15 N4 O6 P | | SMILES: | O=P(OCC=1C(C(O)=C(NC=1)C)=CN=NC(=O)c2ccncc2)(O)O | | InChi: | InChI=1S/C14H15N4O6P/c1-9-13(19)12(11(6-16-9)8-24-25(21,22)23)7-17-18-14(20)10-2-4-15-5-3-10/h2-7,16,19H,8H2,1H3,(H2,21,22,23)/b12-7-,18-17+ | | Definition date: | 2013-09-18 | | Last modified: | 2014-02-28 | | Release date: | 2014-03-05 | | Identifier: | [(4Z)-5-hydroxy-6-methyl-4-{[(E)-(pyridin-4-ylcarbonyl)diazenyl]methylidene}-1,4-dihydropyridin-3-yl]methyl dihydrogen phosphate |
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 | | 2BG | | Name: | 1-(1,3-benzothiazol-2-yl)methanamine | | Formula: | C8 H8 N2 S | | SMILES: | n1c2ccccc2sc1CN | | InChi: | InChI=1S/C8H8N2S/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2 | | Definition date: | 2013-09-18 | | Last modified: | 2014-02-28 | | Release date: | 2014-03-05 | | Identifier: | 1-(1,3-benzothiazol-2-yl)methanamine |
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 | | 2NK | | Name: | 2,6-difluoro-4-{4-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-3-yl}phenol | | Formula: | C22 H21 F2 N3 O | | SMILES: | Fc1cc(cc(F)c1O)c2cnccc2c3ccc(cc3)N4CCN(C)CC4 | | InChi: | InChI=1S/C22H21F2N3O/c1-26-8-10-27(11-9-26)17-4-2-15(3-5-17)18-6-7-25-14-19(18)16-12-20(23)22(28)21(24)13-16/h2-7,12-14,28H,8-11H2,1H3 | | Definition date: | 2013-12-10 | | Last modified: | 2014-02-28 | | Release date: | 2014-03-05 | | Identifier: | 2,6-difluoro-4-{4-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-3-yl}phenol |
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 | | JDB | | Name: | 5-[2-(7-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid | | Formula: | C18 H16 N2 O5 | | SMILES: | O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2cc(OC)ccc2cc3 | | InChi: | InChI=1S/C18H16N2O5/c1-25-13-6-5-11-4-2-10(8-12(11)9-13)3-7-14-15(17(22)23)19-18(24)20-16(14)21/h2,4-6,8-9H,3,7H2,1H3,(H,22,23)(H2,19,20,21,24) | | Definition date: | 2013-02-27 | | Last modified: | 2014-02-21 | | Release date: | 2014-02-26 | | Identifier: | 5-[2-(7-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
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 | | JDM | | Name: | 5-{2-[2-(hydroxymethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid | | Formula: | C14 H14 N2 O5 | | SMILES: | O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccccc2CO | | InChi: | InChI=1S/C14H14N2O5/c17-7-9-4-2-1-3-8(9)5-6-10-11(13(19)20)15-14(21)16-12(10)18/h1-4,17H,5-7H2,(H,19,20)(H2,15,16,18,21) | | Definition date: | 2013-02-27 | | Last modified: | 2014-02-21 | | Release date: | 2014-02-26 | | Identifier: | 5-{2-[2-(hydroxymethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
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 | | 7ZE | | Name: | 5-nitroquinoline | | Formula: | C9 H6 N2 O2 | | SMILES: | [O-][N+](=O)c1cccc2ncccc12 | | InChi: | InChI=1S/C9H6N2O2/c12-11(13)9-5-1-4-8-7(9)3-2-6-10-8/h1-6H | | Definition date: | 2013-07-31 | | Last modified: | 2014-02-21 | | Release date: | 2014-02-26 | | Identifier: | 5-nitroquinoline |
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 | | 1VV | | Name: | (1S,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid | | Formula: | C26 H26 N2 O5 | | SMILES: | O=C(O)C5CCCCC5C(=O)N2C(c1c(cccc1)CC2)CN4C(=O)c3ccccc3C4=O | | InChi: | InChI=1S/C26H26N2O5/c29-23(20-11-5-6-12-21(20)26(32)33)27-14-13-16-7-1-2-8-17(16)22(27)15-28-24(30)18-9-3-4-10-19(18)25(28)31/h1-4,7-10,20-22H,5-6,11-15H2,(H,32,33)/t20-,21+,22-/m1/s1 | | Definition date: | 2013-06-24 | | Last modified: | 2014-02-21 | | Release date: | 2014-02-19 | | Identifier: | (1S,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid |
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 | | MMF | | Name: | dTDP-3-N-methylamino-3,6-dideoxygalactose | | Formula: | C17 H29 N3 O14 P2 | | SMILES: | O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC(C(O)C(NC)C3O)C)O)O)C | | InChi: | InChI=1S/C17H29N3O14P2/c1-7-5-20(17(25)19-15(7)24)11-4-9(21)10(32-11)6-30-35(26,27)34-36(28,29)33-16-14(23)12(18-3)13(22)8(2)31-16/h5,8-14,16,18,21-23H,4,6H2,1-3H3,(H,26,27)(H,28,29)(H,19,24,25)/t8-,9+,10-,11-,12+,13+,14-,16-/m1/s1 | | Definition date: | 2014-02-17 | | Last modified: | 2014-02-21 | | Release date: | 2014-02-26 | | Identifier: | (2R,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-(methylamino)tetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
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 | | 1XM | | Name: | 4-amino-1,7-dihydro-6H-pyrazolo[3,4-d]pyrimidine-6-thione | | Formula: | C5 H5 N5 S | | SMILES: | S=C1N=C(c2c(N1)nnc2)N | | InChi: | InChI=1S/C5H5N5S/c6-3-2-1-7-10-4(2)9-5(11)8-3/h1H,(H4,6,7,8,9,10,11) | | Definition date: | 2013-07-29 | | Last modified: | 2014-02-21 | | Release date: | 2014-02-26 | | Identifier: | 4-amino-1,7-dihydro-6H-pyrazolo[3,4-d]pyrimidine-6-thione |
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 | | 1XN | | Name: | 2H-isoindole-1,3-diamine | | Formula: | C8 H9 N3 | | SMILES: | c1cccc2c1c(N)nc2N | | InChi: | InChI=1S/C8H9N3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,11H,9-10H2 | | Definition date: | 2013-07-29 | | Last modified: | 2014-02-21 | | Release date: | 2014-02-26 | | Identifier: | 2H-isoindole-1,3-diamine |
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 | | N4C | | Name: | N-(trans-4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-4-carboxamide | | Formula: | C26 H29 N7 O3 | | SMILES: | O=C(c3cc(Oc1ccc(C(=[N@H])N)cc1)nc(Oc2ccc(C(=[N@H])N)cc2)c3)NC4CCC(N)CC4 | | InChi: | InChI=1S/C26H29N7O3/c27-18-5-7-19(8-6-18)32-26(34)17-13-22(35-20-9-1-15(2-10-20)24(28)29)33-23(14-17)36-21-11-3-16(4-12-21)25(30)31/h1-4,9-14,18-19H,5-8,27H2,(H3,28,29)(H3,30,31)(H,32,34)/t18-,19- | | Definition date: | 2013-09-06 | | Last modified: | 2014-02-21 | | Release date: | 2014-02-26 | | Identifier: | N-(trans-4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-4-carboxamide |
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 | | 0Y0 | | Name: | 5'-{[(3S)-3-amino-3-carboxypropyl]amino}-5'-deoxyadenosine | | Formula: | C14 H21 N7 O5 | | SMILES: | O=C(O)C(N)CCNCC3OC(n2cnc1c(ncnc12)N)C(O)C3O | | InChi: | InChI=1S/C14H21N7O5/c15-6(14(24)25)1-2-17-3-7-9(22)10(23)13(26-7)21-5-20-8-11(16)18-4-19-12(8)21/h4-7,9-10,13,17,22-23H,1-3,15H2,(H,24,25)(H2,16,18,19)/t6-,7+,9+,10+,13+/m0/s1 | | Definition date: | 2012-09-07 | | Last modified: | 2014-02-21 | | Release date: | 2014-02-26 | | Identifier: | 5'-{[(3S)-3-amino-3-carboxypropyl]amino}-5'-deoxyadenosine |
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 | | 0Y1 | | Name: | 5'-{[(3S)-3-amino-3-carboxypropyl][2-(1H-indol-3-yl)ethyl]amino}-5'-deoxyadenosine | | Formula: | C24 H30 N8 O5 | | SMILES: | O=C(O)C(N)CCN(CCc2c1ccccc1nc2)CC5OC(n4cnc3c(ncnc34)N)C(O)C5O | | InChi: | InChI=1S/C24H30N8O5/c25-15(24(35)36)6-8-31(7-5-13-9-27-16-4-2-1-3-14(13)16)10-17-19(33)20(34)23(37-17)32-12-30-18-21(26)28-11-29-22(18)32/h1-4,9,11-12,15,17,19-20,23,27,33-34H,5-8,10,25H2,(H,35,36)(H2,26,28,29)/t15-,17+,19+,20+,23+/m0/s1 | | Definition date: | 2012-09-07 | | Last modified: | 2014-02-21 | | Release date: | 2014-02-26 | | Identifier: | 5'-{[(3S)-3-amino-3-carboxypropyl][2-(1H-indol-3-yl)ethyl]amino}-5'-deoxyadenosine |
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 | | 0Y2 | | Name: | 5'-{[(3S)-3-amino-3-carboxypropyl][2-(1-benzothiophen-3-yl)ethyl]amino}-5'-deoxyadenosine | | Formula: | C24 H29 N7 O5 S | | SMILES: | O=C(O)C(N)CCN(CC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)CCc4c5ccccc5sc4 | | InChi: | InChI=1S/C24H29N7O5S/c25-15(24(34)35)6-8-30(7-5-13-10-37-17-4-2-1-3-14(13)17)9-16-19(32)20(33)23(36-16)31-12-29-18-21(26)27-11-28-22(18)31/h1-4,10-12,15-16,19-20,23,32-33H,5-9,25H2,(H,34,35)(H2,26,27,28)/t15-,16+,19+,20+,23+/m0/s1 | | Definition date: | 2012-09-07 | | Last modified: | 2014-02-21 | | Release date: | 2014-02-26 | | Identifier: | 5'-{[(3S)-3-amino-3-carboxypropyl][2-(1-benzothiophen-3-yl)ethyl]amino}-5'-deoxyadenosine |
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 | | 9ZE | | Name: | 1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone | | Formula: | C10 H10 O3 | | SMILES: | O=C(c1ccc2OCCOc2c1)C | | InChi: | InChI=1S/C10H10O3/c1-7(11)8-2-3-9-10(6-8)13-5-4-12-9/h2-3,6H,4-5H2,1H3 | | Definition date: | 2013-07-31 | | Last modified: | 2014-02-21 | | Release date: | 2014-02-26 | | Identifier: | 1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone |
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