 | | 8X2 | | Name: | 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one | | Formula: | C22 H25 N7 O | | SMILES: | CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4[nH]c5CCNC(=O)c5c4)cc2 | | InChi: | InChI=1S/C22H25N7O/c1-28-10-12-29(13-11-28)16-4-2-15(3-5-16)25-22-24-9-7-19(27-22)20-14-17-18(26-20)6-8-23-21(17)30/h2-5,7,9,14,26H,6,8,10-13H2,1H3,(H,23,30)(H,24,25,27) | | Definition date: | 2017-03-21 | | Last modified: | 2017-04-14 | | Release date: | 2017-04-19 | | Identifier: | 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one |
|
 | | 8X5 | | Name: | 2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-5-(phenylmethyl)-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one | | Formula: | C23 H25 N5 O2 | | SMILES: | O=C1N(CCc2[nH]c(cc12)c3ccnc(NC4CCOCC4)n3)Cc5ccccc5 | | InChi: | InChI=1S/C23H25N5O2/c29-22-18-14-21(20-6-10-24-23(27-20)25-17-8-12-30-13-9-17)26-19(18)7-11-28(22)15-16-4-2-1-3-5-16/h1-6,10,14,17,26H,7-9,11-13,15H2,(H,24,25,27) | | Definition date: | 2017-03-21 | | Last modified: | 2017-04-14 | | Release date: | 2017-04-19 | | Identifier: | 2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-5-(phenylmethyl)-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one |
|
 | | 8XB | | Name: | (6~{R})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one | | Formula: | C20 H25 N7 O2 | | SMILES: | COCCN1[CH](C)Cc2[nH]c(cc2C1=O)c3nc(Nc4ccnn4C)ncc3C | | InChi: | InChI=1S/C20H25N7O2/c1-12-11-21-20(24-17-5-6-22-26(17)3)25-18(12)16-10-14-15(23-16)9-13(2)27(19(14)28)7-8-29-4/h5-6,10-11,13,23H,7-9H2,1-4H3,(H,21,24,25)/t13-/m1/s1 | | Definition date: | 2017-03-21 | | Last modified: | 2017-04-14 | | Release date: | 2017-04-19 | | Identifier: | (6~{R})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one |
|
 | | 8XE | | Name: | 5-(2-methoxyethyl)-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one | | Formula: | C18 H21 N7 O2 | | SMILES: | COCCN1CCc2[nH]c(cc2C1=O)c3ccnc(Nc4ccnn4C)n3 | | InChi: | InChI=1S/C18H21N7O2/c1-24-16(4-7-20-24)23-18-19-6-3-14(22-18)15-11-12-13(21-15)5-8-25(17(12)26)9-10-27-2/h3-4,6-7,11,21H,5,8-10H2,1-2H3,(H,19,22,23) | | Definition date: | 2017-03-21 | | Last modified: | 2017-04-14 | | Release date: | 2017-04-19 | | Identifier: | 5-(2-methoxyethyl)-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one |
|
 | | 8XH | | Name: | 5-(2-methoxyethyl)-2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one | | Formula: | C19 H25 N5 O3 | | SMILES: | COCCN1CCc2[nH]c(cc2C1=O)c3ccnc(NC4CCOCC4)n3 | | InChi: | InChI=1S/C19H25N5O3/c1-26-11-8-24-7-3-15-14(18(24)25)12-17(22-15)16-2-6-20-19(23-16)21-13-4-9-27-10-5-13/h2,6,12-13,22H,3-5,7-11H2,1H3,(H,20,21,23) | | Definition date: | 2017-03-21 | | Last modified: | 2017-04-14 | | Release date: | 2017-04-19 | | Identifier: | 5-(2-methoxyethyl)-2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one |
|
 | | 8XK | | Name: | 5-(2-methoxyethyl)-1-methyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridin-4-one | | Formula: | C19 H23 N7 O2 | | SMILES: | COCCN1CCc2n(C)c(cc2C1=O)c3ccnc(Nc4ccnn4C)n3 | | InChi: | InChI=1S/C19H23N7O2/c1-24-15-6-9-26(10-11-28-3)18(27)13(15)12-16(24)14-4-7-20-19(22-14)23-17-5-8-21-25(17)2/h4-5,7-8,12H,6,9-11H2,1-3H3,(H,20,22,23) | | Definition date: | 2017-03-22 | | Last modified: | 2017-04-14 | | Release date: | 2017-04-19 | | Identifier: | 5-(2-methoxyethyl)-1-methyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridin-4-one |
|
 | | 8XN | | Name: | (6~{S})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one | | Formula: | C20 H25 N7 O2 | | SMILES: | COCCN1[CH](C)Cc2[nH]c(cc2C1=O)c3nc(Nc4ccnn4C)ncc3C | | InChi: | InChI=1S/C20H25N7O2/c1-12-11-21-20(24-17-5-6-22-26(17)3)25-18(12)16-10-14-15(23-16)9-13(2)27(19(14)28)7-8-29-4/h5-6,10-11,13,23H,7-9H2,1-4H3,(H,21,24,25)/t13-/m0/s1 | | Definition date: | 2017-03-22 | | Last modified: | 2017-04-14 | | Release date: | 2017-04-19 | | Identifier: | (6~{S})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one |
|
 | | 92N | | Name: | 4-[(1-oxidanyl-3~{H}-2,1-benzoxaborol-5-yl)oxy]benzaldehyde | | Formula: | C14 H11 B O4 | | SMILES: | OB1OCc2cc(Oc3ccc(C=O)cc3)ccc12 | | InChi: | InChI=1S/C14H11BO4/c16-8-10-1-3-12(4-2-10)19-13-5-6-14-11(7-13)9-18-15(14)17/h1-8,17H,9H2 | | Definition date: | 2017-04-10 | | Last modified: | 2017-04-14 | | Release date: | 2017-04-19 | | Identifier: | 4-[(1-oxidanyl-3~{H}-2,1-benzoxaborol-5-yl)oxy]benzaldehyde |
|
 | | QPR | | Name: | 1-(1-methylindol-3-yl)ethanone | | Formula: | C11 H11 N O | | SMILES: | Cn1cc(C(C)=O)c2ccccc12 | | InChi: | InChI=1S/C11H11NO/c1-8(13)10-7-12(2)11-6-4-3-5-9(10)11/h3-7H,1-2H3 | | Definition date: | 2016-12-20 | | Last modified: | 2017-04-14 | | Release date: | 2017-04-19 | | Identifier: | 1-(1-methylindol-3-yl)ethanone |
|
 | | 7O9 | | Name: | (2~{S},3~{S})-2-azanyl-3-[[3-[[4-(trifluoromethyl)phenyl]carbonylamino]phenyl]methoxy]butanedioic acid | | Formula: | C19 H17 F3 N2 O6 | | SMILES: | N[CH]([CH](OCc1cccc(NC(=O)c2ccc(cc2)C(F)(F)F)c1)C(O)=O)C(O)=O | | InChi: | InChI=1S/C19H17F3N2O6/c20-19(21,22)12-6-4-11(5-7-12)16(25)24-13-3-1-2-10(8-13)9-30-15(18(28)29)14(23)17(26)27/h1-8,14-15H,9,23H2,(H,24,25)(H,26,27)(H,28,29)/t14-,15-/m0/s1 | | Definition date: | 2016-12-02 | | Last modified: | 2017-04-14 | | Release date: | 2017-04-19 | | Identifier: | (2~{S},3~{S})-2-azanyl-3-[[3-[[4-(trifluoromethyl)phenyl]carbonylamino]phenyl]methoxy]butanedioic acid |
|
 | | F31 | | Name: | 1-(4-azanyl-3-methoxy-phenyl)ethanone | | Formula: | C9 H11 N O2 | | SMILES: | COc1cc(ccc1N)C(C)=O | | InChi: | InChI=1S/C9H11NO2/c1-6(11)7-3-4-8(10)9(5-7)12-2/h3-5H,10H2,1-2H3 | | Definition date: | 2016-12-20 | | Last modified: | 2017-04-14 | | Release date: | 2017-04-19 | | Identifier: | 1-(4-azanyl-3-methoxy-phenyl)ethanone |
|
 | | 7VO | | Name: | (2S,3S)-3-methyl-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]pentanoic acid | | Formula: | C14 H23 N2 O7 P | | SMILES: | CC[CH](C)[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O | | InChi: | InChI=1S/C14H23N2O7P/c1-4-8(2)12(14(18)19)16-6-11-10(7-23-24(20,21)22)5-15-9(3)13(11)17/h5,8,12,16-17H,4,6-7H2,1-3H3,(H,18,19)(H2,20,21,22)/t8-,12-/m0/s1 | | Definition date: | 2017-01-19 | | Last modified: | 2017-04-14 | | Release date: | 2017-04-19 | | Identifier: | (2~{S},3~{S})-3-methyl-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]pentanoic acid |
|
 | | 6HH | | Name: | 1-{4-[6-amino-5-(4-chlorophenyl)pyridin-3-yl]phenyl}cyclopentane-1-carboxylic acid | | Formula: | C23 H21 Cl N2 O2 | | SMILES: | c4c(C1(CCCC1)C(=O)O)ccc(c2cc(c(N)nc2)c3ccc(cc3)Cl)c4 | | InChi: | InChI=1S/C23H21ClN2O2/c24-19-9-5-16(6-10-19)20-13-17(14-26-21(20)25)15-3-7-18(8-4-15)23(22(27)28)11-1-2-12-23/h3-10,13-14H,1-2,11-12H2,(H2,25,26)(H,27,28) | | Definition date: | 2016-04-11 | | Last modified: | 2017-04-14 | | Release date: | 2017-04-19 | | Identifier: | 1-{4-[6-amino-5-(4-chlorophenyl)pyridin-3-yl]phenyl}cyclopentane-1-carboxylic acid |
|
 | | 6J7 | | Name: | 2-amino-8-bromo-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,9-dihydro-6H-purin-6-one | | Formula: | C10 H11 Br N5 O7 P | | SMILES: | Brc2nc1C(=O)NC(=Nc1n2C3C(O)C4C(O3)COP(O4)(=O)O)N | | InChi: | InChI=1S/C10H11BrN5O7P/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18)/t2-,4-,5-,8-/m1/s1 | | Definition date: | 2016-04-13 | | Last modified: | 2017-04-14 | | Release date: | 2017-04-19 | | Identifier: | 2-amino-8-bromo-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,9-dihydro-6H-purin-6-one |
|
 | | PKU | | Name: | 4-bromanyl-~{N}-methyl-1~{H}-pyrrole-2-carboxamide | | Formula: | C6 H7 Br N2 O | | SMILES: | CNC(=O)c1[nH]cc(Br)c1 | | InChi: | InChI=1S/C6H7BrN2O/c1-8-6(10)5-2-4(7)3-9-5/h2-3,9H,1H3,(H,8,10) | | Definition date: | 2016-12-20 | | Last modified: | 2017-04-14 | | Release date: | 2017-04-19 | | Identifier: | 4-bromanyl-~{N}-methyl-1~{H}-pyrrole-2-carboxamide |
|
 | | OK1 | | Name: | 3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid | | Formula: | C15 H16 Cl N O5 | | SMILES: | OC(=O)CCN1C(=O)Oc2cc(OCC3CCC3)c(Cl)cc12 | | InChi: | InChI=1S/C15H16ClNO5/c16-10-6-11-13(7-12(10)21-8-9-2-1-3-9)22-15(20)17(11)5-4-14(18)19/h6-7,9H,1-5,8H2,(H,18,19) | | Definition date: | 2017-01-31 | | Last modified: | 2017-04-14 | | Release date: | 2017-04-19 | | Identifier: | 3-[5-chloranyl-6-(cyclobutylmethoxy)-2-oxidanylidene-1,3-benzoxazol-3-yl]propanoic acid |
|
 | | UC9 | | Name: | 4-{6-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-2H-1,3-benzodioxol-4-yl}benzoic acid | | Formula: | C24 H22 N4 O4 | | SMILES: | c4(CC)c(C#CC(c2cc1OCOc1c(c2)c3ccc(cc3)C(=O)O)C)c(nc(n4)N)N | | InChi: | InChI=1S/C24H22N4O4/c1-3-19-17(22(25)28-24(26)27-19)9-4-13(2)16-10-18(21-20(11-16)31-12-32-21)14-5-7-15(8-6-14)23(29)30/h5-8,10-11,13H,3,12H2,1-2H3,(H,29,30)(H4,25,26,27,28)/t13-/m1/s1 | | Definition date: | 2016-04-20 | | Last modified: | 2017-04-14 | | Release date: | 2017-04-19 | | Identifier: | 4-{6-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-2H-1,3-benzodioxol-4-yl}benzoic acid |
|
 | | 85D | | Name: | (1S,5R)-2-(bromomethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene | | Formula: | C10 H15 Br | | SMILES: | C2C1C(C)(C)C(C1)C(CBr)=C2 | | InChi: | InChI=1S/C10H15Br/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9H,4-6H2,1-2H3/t8-,9-/m1/s1 | | Definition date: | 2017-01-05 | | Last modified: | 2017-04-07 | | Release date: | 2017-04-12 | | Identifier: | (1S,5R)-2-(bromomethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene |
|
 | | 88D | | Name: | N-(2-methylphenyl)-Nalpha-(selenophene-2-carbonyl)-D-phenylalaninamide | | Formula: | C21 H20 N2 O2 Se | | SMILES: | Cc1ccccc1NC(=O)C(Cc2ccccc2)NC(=O)c3[se]ccc3 | | InChi: | InChI=1S/C21H20N2O2Se/c1-15-8-5-6-11-17(15)22-20(24)18(14-16-9-3-2-4-10-16)23-21(25)19-12-7-13-26-19/h2-13,18H,14H2,1H3,(H,22,24)(H,23,25)/t18-/m1/s1 | | Definition date: | 2017-01-11 | | Last modified: | 2017-04-07 | | Release date: | 2017-04-12 | | Identifier: | N-(2-methylphenyl)-Nalpha-(selenophene-2-carbonyl)-D-phenylalaninamide |
|
 | | 88G | | Name: | Nalpha-(benzenecarbonyl)-N-(2-methylphenyl)-D-phenylalaninamide | | Formula: | C23 H22 N2 O2 | | SMILES: | Cc1ccccc1NC(=O)C(Cc2ccccc2)NC(=O)c3ccccc3 | | InChi: | InChI=1S/C23H22N2O2/c1-17-10-8-9-15-20(17)24-23(27)21(16-18-11-4-2-5-12-18)25-22(26)19-13-6-3-7-14-19/h2-15,21H,16H2,1H3,(H,24,27)(H,25,26)/t21-/m1/s1 | | Definition date: | 2017-01-11 | | Last modified: | 2017-04-07 | | Release date: | 2017-04-12 | | Identifier: | Nalpha-(benzenecarbonyl)-N-(2-methylphenyl)-D-phenylalaninamide |
|
 | | I53 | | Name: | 2-[2-[[3-(1~{H}-benzimidazol-2-ylamino)propylamino]methyl]-4,6-bis(chloranyl)indol-1-yl]ethanol | | Formula: | C21 H23 Cl2 N5 O | | SMILES: | OCCn1c(CNCCCNc2[nH]c3ccccc3n2)cc4c(Cl)cc(Cl)cc14 | | InChi: | InChI=1S/C21H23Cl2N5O/c22-14-10-17(23)16-12-15(28(8-9-29)20(16)11-14)13-24-6-3-7-25-21-26-18-4-1-2-5-19(18)27-21/h1-2,4-5,10-12,24,29H,3,6-9,13H2,(H2,25,26,27) | | Definition date: | 2015-10-23 | | Last modified: | 2017-04-07 | | Release date: | 2017-04-12 | | Identifier: | 2-[2-[[3-(1~{H}-benzimidazol-2-ylamino)propylamino]methyl]-4,6-bis(chloranyl)indol-1-yl]ethanol |
|
 | | 8LY | | Name: | N-[2-(5-chloro-2-fluorophenyl)pyridin-4-yl]-2-[(piperidin-4-yl)methyl]-2H-pyrazolo[4,3-b]pyridin-7-amine | | Formula: | C23 H22 Cl F N6 | | SMILES: | c5c(Cl)cc(c4cc(Nc1c3c(ncc1)cn(CC2CCNCC2)n3)ccn4)c(F)c5 | | InChi: | InChI=1S/C23H22ClFN6/c24-16-1-2-19(25)18(11-16)21-12-17(5-9-27-21)29-20-6-10-28-22-14-31(30-23(20)22)13-15-3-7-26-8-4-15/h1-2,5-6,9-12,14-15,26H,3-4,7-8,13H2,(H,27,29) | | Definition date: | 2017-02-15 | | Last modified: | 2017-04-07 | | Release date: | 2017-04-12 | | Identifier: | N-[2-(5-chloro-2-fluorophenyl)pyridin-4-yl]-2-[(piperidin-4-yl)methyl]-2H-pyrazolo[4,3-b]pyridin-7-amine |
|
 | | 8ND | | Name: | (2S)-3-(2-aminoethoxy)propane-1,2-diyl dihexadecanoate | | Formula: | C37 H73 N O5 | | SMILES: | C(COCCN)(COC(CCCCCCCCCCCCCCC)=O)OC(=O)CCCCCCCCCCCCCCC | | InChi: | InChI=1S/C37H73NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)42-34-35(33-41-32-31-38)43-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3/t35-/m0/s1 | | Definition date: | 2017-02-21 | | Last modified: | 2017-04-07 | | Release date: | 2017-04-12 | | Identifier: | (2S)-3-(2-aminoethoxy)propane-1,2-diyl dihexadecanoate |
|
 | | 7C3 | | Name: | 6-azanyl-2-oxidanylidene-hexanoic acid | | Formula: | C6 H11 N O3 | | SMILES: | NCCCCC(=O)C(O)=O | | InChi: | InChI=1S/C6H11NO3/c7-4-2-1-3-5(8)6(9)10/h1-4,7H2,(H,9,10) | | Definition date: | 2016-10-03 | | Last modified: | 2017-04-07 | | Release date: | 2017-04-12 | | Identifier: | 6-azanyl-2-oxidanylidene-hexanoic acid |
|
 | | 7M6 | | Name: | 7-chloro-4-(2-fluoroethyl)-2,3-dihydro-1,2,4-benzothiadiazine 1,1-dioxide | | Formula: | C9 H10 Cl F N2 O2 S | | SMILES: | FCCN1CN[S](=O)(=O)c2cc(Cl)ccc12 | | InChi: | InChI=1S/C9H10ClFN2O2S/c10-7-1-2-8-9(5-7)16(14,15)12-6-13(8)4-3-11/h1-2,5,12H,3-4,6H2 | | Definition date: | 2016-11-18 | | Last modified: | 2017-04-07 | | Release date: | 2017-04-12 | | Identifier: | 7-chloranyl-4-(2-fluoranylethyl)-2,3-dihydro-1$l^{6},2,4-benzothiadiazine 1,1-dioxide |
|
