| G4F | Name: | [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{S},6~{R})-5-fluoranyl-6-(hydroxymethyl)-3,4-bis(oxidanyl)oxan-2-yl] hydrogen phosphate | Formula: | C16 H24 F N5 O15 P2 | SMILES: | NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[CH]4O[CH](CO)[CH](F)[CH](O)[CH]4O)[CH](O)[CH]3O | InChi: | InChI=1S/C16H24FN5O15P2/c17-6-4(1-23)35-15(11(27)9(6)25)36-39(31,32)37-38(29,30)33-2-5-8(24)10(26)14(34-5)22-3-19-7-12(22)20-16(18)21-13(7)28/h3-6,8-11,14-15,23-27H,1-2H2,(H,29,30)(H,31,32)(H3,18,20,21,28)/t4-,5-,6-,8-,9+,10-,11+,14-,15-/m1/s1 | Definition date: | 2018-06-06 | Last modified: | 2018-07-13 | Release date: | 2018-07-18 | Identifier: | [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{S},6~{R})-5-fluoranyl-6-(hydroxymethyl)-3,4-bis(oxidanyl)oxan-2-yl] hydrogen phosphate |
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| GWG | Name: | 1-methylindazole-3-carboxamide | Formula: | C9 H9 N3 O | SMILES: | Cn1nc(C(N)=O)c2ccccc12 | InChi: | InChI=1S/C9H9N3O/c1-12-7-5-3-2-4-6(7)8(11-12)9(10)13/h2-5H,1H3,(H2,10,13) | Definition date: | 2018-06-01 | Last modified: | 2018-07-13 | Release date: | 2018-07-18 | Identifier: | 1-methylindazole-3-carboxamide |
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| GWP | Name: | 2-cyclopropyl-1~{H}-imidazole-4-carboxamide | Formula: | C7 H9 N3 O | SMILES: | NC(=O)c1c[nH]c(n1)C2CC2 | InChi: | InChI=1S/C7H9N3O/c8-6(11)5-3-9-7(10-5)4-1-2-4/h3-4H,1-2H2,(H2,8,11)(H,9,10) | Definition date: | 2018-06-01 | Last modified: | 2018-07-13 | Release date: | 2018-07-18 | Identifier: | 2-cyclopropyl-1~{H}-imidazole-4-carboxamide |
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| GWS | Name: | 2-cyclohexyl-~{N}-pyridin-3-yl-ethanamide | Formula: | C13 H18 N2 O | SMILES: | O=C(CC1CCCCC1)Nc2cccnc2 | InChi: | InChI=1S/C13H18N2O/c16-13(9-11-5-2-1-3-6-11)15-12-7-4-8-14-10-12/h4,7-8,10-11H,1-3,5-6,9H2,(H,15,16) | Definition date: | 2018-06-01 | Last modified: | 2018-07-13 | Release date: | 2018-07-18 | Identifier: | 2-cyclohexyl-~{N}-pyridin-3-yl-ethanamide |
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| GWV | Name: | ~{N},~{N}-dimethyl-4-[(propan-2-ylamino)methyl]aniline | Formula: | C12 H20 N2 | SMILES: | CC(C)NCc1ccc(cc1)N(C)C | InChi: | InChI=1S/C12H20N2/c1-10(2)13-9-11-5-7-12(8-6-11)14(3)4/h5-8,10,13H,9H2,1-4H3 | Definition date: | 2018-06-01 | Last modified: | 2018-07-13 | Release date: | 2018-07-18 | Identifier: | ~{N},~{N}-dimethyl-4-[(propan-2-ylamino)methyl]aniline |
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| GWY | Name: | 5-chloranyl-~{N}-methyl-~{N}-[[(3~{S})-oxolan-3-yl]methyl]pyrimidin-4-amine | Formula: | C10 H14 Cl N3 O | SMILES: | CN(C[CH]1CCOC1)c2ncncc2Cl | InChi: | InChI=1S/C10H14ClN3O/c1-14(5-8-2-3-15-6-8)10-9(11)4-12-7-13-10/h4,7-8H,2-3,5-6H2,1H3/t8-/m0/s1 | Definition date: | 2018-06-01 | Last modified: | 2018-07-13 | Release date: | 2018-07-18 | Identifier: | 5-chloranyl-~{N}-methyl-~{N}-[[(3~{S})-oxolan-3-yl]methyl]pyrimidin-4-amine |
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| GX4 | Name: | cyclopropyl-[4-(4-fluorophenyl)piperazin-1-yl]methanone | Formula: | C14 H17 F N2 O | SMILES: | Fc1ccc(cc1)N2CCN(CC2)C(=O)C3CC3 | InChi: | InChI=1S/C14H17FN2O/c15-12-3-5-13(6-4-12)16-7-9-17(10-8-16)14(18)11-1-2-11/h3-6,11H,1-2,7-10H2 | Definition date: | 2018-06-01 | Last modified: | 2018-07-13 | Release date: | 2018-07-18 | Identifier: | cyclopropyl-[4-(4-fluorophenyl)piperazin-1-yl]methanone |
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| GX7 | Name: | 5-(cyclohexylamino)pyrimidine-2,4(1H,3H)-dione | Formula: | C10 H15 N3 O2 | SMILES: | N1C=C(C(NC1=O)=O)NC2CCCCC2 | InChi: | InChI=1S/C10H15N3O2/c14-9-8(6-11-10(15)13-9)12-7-4-2-1-3-5-7/h6-7,12H,1-5H2,(H2,11,13,14,15) | Definition date: | 2018-06-01 | Last modified: | 2018-07-13 | Release date: | 2018-07-18 | Identifier: | 5-(cyclohexylamino)pyrimidine-2,4(1H,3H)-dione |
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| H1V | Name: | N,N'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis{2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide} | Formula: | C44 H46 Cl2 N10 O4 S2 | SMILES: | c7(c(c6C(c1ccc(cc1)Cl)=NC(CC(=O)NCCOCCOCCNC(CC2c5nnc(C)n5c4c(C(=N2)c3ccc(cc3)Cl)c(c(s4)C)C)=O)c8n(c6s7)c(nn8)C)C)C | InChi: | InChI=1S/C44H46Cl2N10O4S2/c1-23-25(3)61-43-37(23)39(29-7-11-31(45)12-8-29)49-33(41-53-51-27(5)55(41)43)21-35(57)47-15-17-59-19-20-60-18-16-48-36(58)22-34-42-54-52-28(6)56(42)44-38(24(2)26(4)62-44)40(50-34)30-9-13-32(46)14-10-30/h7-14,33-34H,15-22H2,1-6H3,(H,47,57)(H,48,58)/t33-,34-/m0/s1 | Definition date: | 2018-06-10 | Last modified: | 2018-07-13 | Release date: | 2018-07-18 | Identifier: | N,N'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis{2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide} |
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| HH4 | Name: | 4-(4-tert-butylphenyl)-4-oxobutanoic acid | Formula: | C14 H18 O3 | SMILES: | c1(ccc(C(CCC(O)=O)=O)cc1)C(C)(C)C | InChi: | InChI=1S/C14H18O3/c1-14(2,3)11-6-4-10(5-7-11)12(15)8-9-13(16)17/h4-7H,8-9H2,1-3H3,(H,16,17) | Definition date: | 2018-07-02 | Last modified: | 2018-07-13 | Release date: | 2018-07-18 | Identifier: | 4-(4-tert-butylphenyl)-4-oxobutanoic acid |
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| W68 | Name: | 6-(2-{3-fluoro-5-[3-(methylamino)propyl]phenyl}ethyl)-4-methylpyridin-2-amine | Formula: | C18 H24 F N3 | SMILES: | Fc2cc(CCc1cc(cc(n1)N)C)cc(c2)CCCNC | InChi: | InChI=1S/C18H24FN3/c1-13-8-17(22-18(20)9-13)6-5-15-10-14(4-3-7-21-2)11-16(19)12-15/h8-12,21H,3-7H2,1-2H3,(H2,20,22) | Definition date: | 2017-09-05 | Last modified: | 2018-07-06 | Release date: | 2018-07-11 | Identifier: | 6-(2-{3-fluoro-5-[3-(methylamino)propyl]phenyl}ethyl)-4-methylpyridin-2-amine |
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| W69 | Name: | 6-(2-{3-[3-(dimethylamino)propyl]-5-fluorophenyl}ethyl)-4-methylpyridin-2-amine | Formula: | C19 H26 F N3 | SMILES: | Fc1cc(cc(c1)CCCN(C)C)CCc2cc(cc(n2)N)C | InChi: | InChI=1S/C19H26FN3/c1-14-9-18(22-19(21)10-14)7-6-16-11-15(12-17(20)13-16)5-4-8-23(2)3/h9-13H,4-8H2,1-3H3,(H2,21,22) | Definition date: | 2017-09-05 | Last modified: | 2018-07-06 | Release date: | 2018-07-11 | Identifier: | 6-(2-{3-[3-(dimethylamino)propyl]-5-fluorophenyl}ethyl)-4-methylpyridin-2-amine |
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| W79 | Name: | 4-methyl-6-[2-(5-{3-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-2-amine | Formula: | C21 H24 N4 | SMILES: | Nc1nc(cc(c1)C)CCc2cc(cnc2)c3cccc(c3)CNC | InChi: | InChI=1S/C21H24N4/c1-15-8-20(25-21(22)9-15)7-6-17-11-19(14-24-13-17)18-5-3-4-16(10-18)12-23-2/h3-5,8-11,13-14,23H,6-7,12H2,1-2H3,(H2,22,25) | Definition date: | 2017-09-05 | Last modified: | 2018-07-06 | Release date: | 2018-07-11 | Identifier: | 4-methyl-6-[2-(5-{3-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-2-amine |
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| W80 | Name: | 4-methyl-6-[2-(5-{4-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-2-amine | Formula: | C21 H24 N4 | SMILES: | Nc1nc(cc(c1)C)CCc2cc(cnc2)c3ccc(CNC)cc3 | InChi: | InChI=1S/C21H24N4/c1-15-9-20(25-21(22)10-15)8-5-17-11-19(14-24-13-17)18-6-3-16(4-7-18)12-23-2/h3-4,6-7,9-11,13-14,23H,5,8,12H2,1-2H3,(H2,22,25) | Definition date: | 2017-09-05 | Last modified: | 2018-07-06 | Release date: | 2018-07-11 | Identifier: | 4-methyl-6-[2-(5-{4-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-2-amine |
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| W82 | Name: | 6-(2-{5-fluoro-3'-[(methylamino)methyl][1,1'-biphenyl]-3-yl}ethyl)-4-methylpyridin-2-amine | Formula: | C22 H24 F N3 | SMILES: | c1(nc(cc(c1)C)CCc2cc(cc(c2)F)c3cc(ccc3)CNC)N | InChi: | InChI=1S/C22H24FN3/c1-15-8-21(26-22(24)9-15)7-6-16-10-19(13-20(23)12-16)18-5-3-4-17(11-18)14-25-2/h3-5,8-13,25H,6-7,14H2,1-2H3,(H2,24,26) | Definition date: | 2017-09-05 | Last modified: | 2018-07-06 | Release date: | 2018-07-11 | Identifier: | 6-(2-{5-fluoro-3'-[(methylamino)methyl][1,1'-biphenyl]-3-yl}ethyl)-4-methylpyridin-2-amine |
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| 7YF | Name: | (2R)-N-[2-[[(2S)-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-5-oxidanylidene-1,2-dihydropyrrole-2-carboxamide | Formula: | C13 H20 N6 O4 | SMILES: | NC(=N)NCCC[CH](NC(=O)CNC(=O)[CH]1NC(=O)C=C1)C=O | InChi: | InChI=1S/C13H20N6O4/c14-13(15)16-5-1-2-8(7-20)18-11(22)6-17-12(23)9-3-4-10(21)19-9/h3-4,7-9H,1-2,5-6H2,(H,17,23)(H,18,22)(H,19,21)(H4,14,15,16)/t8-,9+/m0/s1 | Definition date: | 2017-02-14 | Last modified: | 2018-07-06 | Release date: | 2018-07-11 | Identifier: | (2~{R})-~{N}-[2-[[(2~{S})-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-5-oxidanylidene-1,2-dihydropyrrole-2-carboxamide |
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| 7YL | Name: | (2R)-5-oxidanylidene-1,2-dihydropyrrole-2-carboxylic acid | Formula: | C5 H5 N O3 | SMILES: | OC(=O)[CH]1NC(=O)C=C1 | InChi: | InChI=1S/C5H5NO3/c7-4-2-1-3(6-4)5(8)9/h1-3H,(H,6,7)(H,8,9)/t3-/m1/s1 | Definition date: | 2017-02-14 | Last modified: | 2018-07-06 | Release date: | 2018-07-11 | Identifier: | (2~{R})-5-oxidanylidene-1,2-dihydropyrrole-2-carboxylic acid |
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| 7YR | Name: | (2R)-N-[2-[[(2S)-1-[[4-[bis(oxidanyl)amino]phenyl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-5-oxidanylidene-pyrrolidine-2-carboxamide | Formula: | C19 H28 N8 O6 | SMILES: | NC(=N)NCCC[CH](NC(=O)CNC(=O)[CH]1CCC(=O)N1)C(=O)Nc2ccc(cc2)N(O)O | InChi: | InChI=1S/C19H28N8O6/c20-19(21)22-9-1-2-13(18(31)24-11-3-5-12(6-4-11)27(32)33)26-16(29)10-23-17(30)14-7-8-15(28)25-14/h3-6,13-14,32-33H,1-2,7-10H2,(H,23,30)(H,24,31)(H,25,28)(H,26,29)(H4,20,21,22)/t13-,14+/m0/s1 | Definition date: | 2017-02-15 | Last modified: | 2018-07-06 | Release date: | 2018-07-11 | Identifier: | (2~{R})-~{N}-[2-[[(2~{S})-1-[[4-[bis(oxidanyl)amino]phenyl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-5-oxidanylidene-pyrrolidine-2-carboxamide |
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| 9RO | Name: | (1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},6~{R})-6-(4-hydroxyphenyl)-6-methoxy-hexan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol | Formula: | C32 H46 O4 | SMILES: | CO[CH](CCC[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3)c4ccc(O)cc4 | InChi: | InChI=1S/C32H46O4/c1-21(7-5-9-31(36-4)25-12-14-26(33)15-13-25)27-16-17-28-24(8-6-18-32(27,28)3)11-10-23-19-29(34)22(2)30(35)20-23/h10-15,21,27-31,33-35H,2,5-9,16-20H2,1,3-4H3/b24-11+/t21-,27-,28+,29-,30-,31-,32-/m1/s1 | Definition date: | 2018-07-04 | Last modified: | 2018-07-06 | Release date: | 2018-07-11 | Identifier: | (1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},6~{R})-6-(4-hydroxyphenyl)-6-methoxy-hexan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol |
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| O84 | Name: | [(2~{R},4~{a}~{R},6~{R},7~{a}~{R})-6-[2,4-bis(oxidanylidene)-5-[(~{E})-3-phosphonoprop-1-enyl]pyrimidin-1-yl]-2-phenyl-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid | Formula: | C19 H22 N2 O11 P2 | SMILES: | O[P](O)(=O)CC=CC1=CN([CH]2C[CH]3O[C](OC[CH]3O2)(c4ccccc4)[P](O)(O)=O)C(=O)NC1=O | InChi: | InChI=1S/C19H22N2O11P2/c22-17-12(5-4-8-33(24,25)26)10-21(18(23)20-17)16-9-14-15(31-16)11-30-19(32-14,34(27,28)29)13-6-2-1-3-7-13/h1-7,10,14-16H,8-9,11H2,(H,20,22,23)(H2,24,25,26)(H2,27,28,29)/b5-4+/t14-,15-,16-,19-/m1/s1 | Definition date: | 2018-03-23 | Last modified: | 2018-07-06 | Release date: | 2018-07-11 | Identifier: | [(2~{R},4~{a}~{R},6~{R},7~{a}~{R})-6-[2,4-bis(oxidanylidene)-5-[(~{E})-3-phosphonoprop-1-enyl]pyrimidin-1-yl]-2-phenyl-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid |
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| A4Y | Name: | (2S,3S)-2,3-dihydroxy-3-[(7S,8R,9aS)-8-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2,7-dimethyl-5,7,8,10-tetrahydro-9aH-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-9a-yl]-2-methylbutanoic acid | Formula: | C17 H28 N4 O11 P2 S | SMILES: | C(CC3C(N2Cc1cnc(C)nc1NC2(C(O)(C(O)(C(O)=O)C)C)S3)C)OP(O)(=O)OP(O)(O)=O | InChi: | InChI=1S/C17H28N4O11P2S/c1-9-12(5-6-31-34(29,30)32-33(26,27)28)35-17(16(4,25)15(3,24)14(22)23)20-13-11(8-21(9)17)7-18-10(2)19-13/h7,9,12,24-25H,5-6,8H2,1-4H3,(H,22,23)(H,29,30)(H,18,19,20)(H2,26,27,28)/t9-,12+,15+,16-,17-/m0/s1 | Definition date: | 2017-07-06 | Last modified: | 2018-07-06 | Release date: | 2018-07-11 | Identifier: | (2S,3S)-2,3-dihydroxy-3-[(7S,8R,9aS)-8-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2,7-dimethyl-5,7,8,10-tetrahydro-9aH-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-9a-yl]-2-methylbutanoic acid |
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| A5X | Name: | 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(1S)-1-hydroxy-1-[(R)-hydroxy(oxo)-lambda~5~-phosphanyl]ethyl}-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium | Formula: | C14 H24 N4 O10 P3 S | SMILES: | OP(=O)(O)OP(OCCc1c([n+](c(s1)C(P(O)=O)(C)O)Cc2cnc(nc2N)C)C)(O)=O | InChi: | InChI=1S/C14H23N4O10P3S/c1-8-11(4-5-27-31(25,26)28-30(22,23)24)32-13(14(3,19)29(20)21)18(8)7-10-6-16-9(2)17-12(10)15/h6,19,29H,4-5,7H2,1-3H3,(H5-,15,16,17,20,21,22,23,24,25,26)/p+1/t14-/m0/s1 | Definition date: | 2018-02-19 | Last modified: | 2018-07-06 | Release date: | 2018-07-11 | Identifier: | 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(1S)-1-hydroxy-1-[(R)-hydroxy(oxo)-lambda~5~-phosphanyl]ethyl}-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium |
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| BY7 | Name: | 6-(2-{3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl}ethyl)-4-methylpyridin-2-amine | Formula: | C20 H26 F3 N3 | SMILES: | FC(F)(F)c1cc(CCCN(C)C)cc(c1)CCc2nc(N)cc(c2)C | InChi: | InChI=1S/C20H26F3N3/c1-14-9-18(25-19(24)10-14)7-6-16-11-15(5-4-8-26(2)3)12-17(13-16)20(21,22)23/h9-13H,4-8H2,1-3H3,(H2,24,25) | Definition date: | 2017-09-05 | Last modified: | 2018-07-06 | Release date: | 2018-07-11 | Identifier: | 6-(2-{3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl}ethyl)-4-methylpyridin-2-amine |
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| BYJ | Name: | 4-methyl-6-(2-{3-[3-(methylamino)propyl]phenyl}ethyl)pyridin-2-amine | Formula: | C18 H25 N3 | SMILES: | Nc1cc(C)cc(n1)CCc2cccc(c2)CCCNC | InChi: | InChI=1S/C18H25N3/c1-14-11-17(21-18(19)12-14)9-8-16-6-3-5-15(13-16)7-4-10-20-2/h3,5-6,11-13,20H,4,7-10H2,1-2H3,(H2,19,21) | Definition date: | 2017-09-05 | Last modified: | 2018-07-06 | Release date: | 2018-07-11 | Identifier: | 4-methyl-6-(2-{3-[3-(methylamino)propyl]phenyl}ethyl)pyridin-2-amine |
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| BYV | Name: | 3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-5-[3-(methylamino)propyl]benzonitrile | Formula: | C19 H24 N4 | SMILES: | N#Cc1cc(CCCNC)cc(c1)CCc2nc(N)cc(c2)C | InChi: | InChI=1S/C19H24N4/c1-14-8-18(23-19(21)9-14)6-5-16-10-15(4-3-7-22-2)11-17(12-16)13-20/h8-12,22H,3-7H2,1-2H3,(H2,21,23) | Definition date: | 2017-09-05 | Last modified: | 2018-07-06 | Release date: | 2018-07-11 | Identifier: | 3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-5-[3-(methylamino)propyl]benzonitrile |
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