 | | WCA | | Name: | p-coumaroyl-CoA | | Formula: | C30 H42 N7 O18 P3 S | | SMILES: | c12n(cnc1c(ncn2)N)C4OC(COP(OP(OCC(C(C(NCCC(NCCSC(C=Cc3ccc(cc3)O)=O)=O)=O)O)(C)C)(O)=O)(=O)O)C(OP(O)(O)=O)C4O | | InChi: | InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/b8-5+/t19-,23-,24-,25+,29-/m1/s1 | | Definition date: | 2015-07-31 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | S-{(3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (2E)-3-(4-hydroxyphenyl)prop-2-enethioate (non-preferred name) |
|
 | | TT4 | | Name: | 1-phenyl-1H-1,2,4-triazole-3,5-diamine | | Formula: | C8 H9 N5 | | SMILES: | n1c(N)n(nc1N)c2ccccc2 | | InChi: | InChI=1S/C8H9N5/c9-7-11-8(10)13(12-7)6-4-2-1-3-5-6/h1-5H,(H4,9,10,11,12) | | Definition date: | 2015-01-15 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | 1-phenyl-1H-1,2,4-triazole-3,5-diamine |
|
 | | YD3 | | Name: | 8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1H-quinolin-2-one | | Formula: | C27 H34 N4 O4 S | | SMILES: | Cc1cncc(c1)c2ccc(N[CH]3CCNC[CH]3OCC4CC[S](=O)(=O)CC4)c5NC(=O)C(=Cc25)C | | InChi: | InChI=1S/C27H34N4O4S/c1-17-11-20(14-29-13-17)21-3-4-24(26-22(21)12-18(2)27(32)31-26)30-23-5-8-28-15-25(23)35-16-19-6-9-36(33,34)10-7-19/h3-4,11-14,19,23,25,28,30H,5-10,15-16H2,1-2H3,(H,31,32)/t23-,25-/m1/s1 | | Definition date: | 2015-07-11 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | 8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1H-quinolin-2-one |
|
 | | YEJ | | Name: | 8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-1H-1,7-naphthyridin-2-one | | Formula: | C20 H28 N4 O4 S | | SMILES: | CC1=Cc2ccnc(N[CH]3CCNC[CH]3OCC4CC[S](=O)(=O)CC4)c2NC1=O | | InChi: | InChI=1S/C20H28N4O4S/c1-13-10-15-2-7-22-19(18(15)24-20(13)25)23-16-3-6-21-11-17(16)28-12-14-4-8-29(26,27)9-5-14/h2,7,10,14,16-17,21H,3-6,8-9,11-12H2,1H3,(H,22,23)(H,24,25)/t16-,17-/m1/s1 | | Definition date: | 2015-07-11 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | 8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-1H-1,7-naphthyridin-2-one |
|
 | | WM3 | | Name: | benzenesulfonohydrazide | | Formula: | C6 H8 N2 O2 S | | SMILES: | O=S(=O)(NN)c1ccccc1 | | InChi: | InChI=1S/C6H8N2O2S/c7-8-11(9,10)6-4-2-1-3-5-6/h1-5,8H,7H2 | | Definition date: | 2013-10-16 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | benzenesulfonohydrazide |
|
 | | WM4 | | Name: | benzohydrazide | | Formula: | C7 H8 N2 O | | SMILES: | O=C(NN)c1ccccc1 | | InChi: | InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10) | | Definition date: | 2013-10-16 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | benzohydrazide |
|
 | | 31D | | Name: | 4-({2-[(4-tert-butylbenzoyl)amino]benzoyl}amino)benzoic acid | | Formula: | C25 H24 N2 O4 | | SMILES: | O=C(Nc2ccccc2C(=O)Nc1ccc(C(=O)O)cc1)c3ccc(cc3)C(C)(C)C | | InChi: | InChI=1S/C25H24N2O4/c1-25(2,3)18-12-8-16(9-13-18)22(28)27-21-7-5-4-6-20(21)23(29)26-19-14-10-17(11-15-19)24(30)31/h4-15H,1-3H3,(H,26,29)(H,27,28)(H,30,31) | | Definition date: | 2014-05-16 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | 4-({2-[(4-tert-butylbenzoyl)amino]benzoyl}amino)benzoic acid |
|
 | | 3WK | | Name: | 4-[(4-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(6H)-one | | Formula: | C13 H11 N5 O | | SMILES: | O=C1c2c(ncnc2N=CC1)Nc3ccc(N)cc3 | | InChi: | InChI=1S/C13H11N5O/c14-8-1-3-9(4-2-8)18-13-11-10(19)5-6-15-12(11)16-7-17-13/h1-4,6-7H,5,14H2,(H,16,17,18) | | Definition date: | 2014-11-26 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | 4-[(4-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(6H)-one |
|
 | | 40K | | Name: | [(7S)-6-(4-chlorophenyl)-3-(thiophen-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid | | Formula: | C16 H11 Cl N4 O2 S2 | | SMILES: | Clc4ccc(C1=Nn2c(nnc2SC1CC(=O)O)c3sccc3)cc4 | | InChi: | InChI=1S/C16H11ClN4O2S2/c17-10-5-3-9(4-6-10)14-12(8-13(22)23)25-16-19-18-15(21(16)20-14)11-2-1-7-24-11/h1-7,12H,8H2,(H,22,23)/t12-/m0/s1 | | Definition date: | 2015-01-05 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | [(7S)-6-(4-chlorophenyl)-3-(thiophen-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid |
|
 | | 42A | | Name: | 1H-pyrrolo[2,3-b]pyridine-3-carbonitrile | | Formula: | C8 H5 N3 | | SMILES: | N#Cc2c1cccnc1nc2 | | InChi: | InChI=1S/C8H5N3/c9-4-6-5-11-8-7(6)2-1-3-10-8/h1-3,5H,(H,10,11) | | Definition date: | 2015-01-19 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | 1H-pyrrolo[2,3-b]pyridine-3-carbonitrile |
|
 | | 43V | | Name: | N-[4-(2,5-dichlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide | | Formula: | C25 H20 Cl2 N2 O3 S2 | | SMILES: | O=C(Nc2nc(c1cc(Cl)ccc1Cl)c(s2)c3ccccc3)Cc4ccc(cc4)S(=O)(=O)CC | | InChi: | InChI=1S/C25H20Cl2N2O3S2/c1-2-34(31,32)19-11-8-16(9-12-19)14-22(30)28-25-29-23(20-15-18(26)10-13-21(20)27)24(33-25)17-6-4-3-5-7-17/h3-13,15H,2,14H2,1H3,(H,28,29,30) | | Definition date: | 2015-02-03 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | N-[4-(2,5-dichlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide |
|
 | | 467 | | Name: | N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)-D-alaninamide | | Formula: | C17 H15 Cl F4 N6 O | | SMILES: | Fc1c(nc(nc1)c3c2cc(Cl)cnc2nc3)NC(C)(C)C(NCC(F)(F)F)=O | | InChi: | InChI=1S/C17H15ClF4N6O/c1-16(2,15(29)26-7-17(20,21)22)28-14-11(19)6-25-13(27-14)10-5-24-12-9(10)3-8(18)4-23-12/h3-6H,7H2,1-2H3,(H,23,24)(H,26,29)(H,25,27,28) | | Definition date: | 2015-03-20 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)-D-alaninamide |
|
 | | 54O | | Name: | 3-hydroxypropane-1-sulfonic acid | | Formula: | C3 H8 O4 S | | SMILES: | C(CS(=O)(O)=O)CO | | InChi: | InChI=1S/C3H8O4S/c4-2-1-3-8(5,6)7/h4H,1-3H2,(H,5,6,7) | | Definition date: | 2015-07-23 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | 3-hydroxypropane-1-sulfonic acid |
|
 | | 56H | | Name: | N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)piperidine-4-carboxamide | | Formula: | C17 H24 N4 O2 S2 | | SMILES: | C(Nc2ncc(SCc1oc(cn1)C(C)(C)C)s2)(C3CCNCC3)=O | | InChi: | InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22) | | Definition date: | 2015-08-04 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)piperidine-4-carboxamide |
|
 | | 4PX | | Name: | 3-(1-hydroxy-2-methylpropan-2-yl)-5-phenyl-3,5-dihydro-1H-imidazo[4,5-c][1,8]naphthyridine-2,4-dione | | Formula: | C19 H18 N4 O3 | | SMILES: | n3c2N(c1ccccc1)C(=O)C=4N(C(CO)(C)C)C(=O)NC=4c2ccc3 | | InChi: | InChI=1S/C19H18N4O3/c1-19(2,11-24)23-15-14(21-18(23)26)13-9-6-10-20-16(13)22(17(15)25)12-7-4-3-5-8-12/h3-10,24H,11H2,1-2H3,(H,21,26) | | Definition date: | 2015-05-06 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | 3-(1-hydroxy-2-methylpropan-2-yl)-5-phenyl-3,5-dihydro-1H-imidazo[4,5-c][1,8]naphthyridine-2,4-dione |
|
 | | 4Q0 | | Name: | 2-{2-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}-4-(propan-2-yloxy)-1H-isoindole-1,3(2H)-dione | | Formula: | C28 H25 N3 O5 | | SMILES: | c1c5c(ccc1)C(=O)N(c2ccc(cc2)OC)C(CCN4C(=O)c3cccc(c3C4=O)OC(C)C)=N5 | | InChi: | InChI=1S/C28H25N3O5/c1-17(2)36-23-10-6-8-21-25(23)28(34)30(26(21)32)16-15-24-29-22-9-5-4-7-20(22)27(33)31(24)18-11-13-19(35-3)14-12-18/h4-14,17H,15-16H2,1-3H3 | | Definition date: | 2015-05-06 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | 2-{2-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}-4-(propan-2-yloxy)-1H-isoindole-1,3(2H)-dione |
|
 | | P31 | | Name: | 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyridin-2-amine | | Formula: | C20 H15 Cl F3 N5 | | SMILES: | FC(F)(F)c1ncc(cc1)CNc2ncc(cc2)Cc4c3cc(Cl)cnc3nc4 | | InChi: | InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29) | | Definition date: | 2014-09-03 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyridin-2-amine |
|
 | | 4VD | | Name: | N-[5-({[(3-fluorophenyl)carbamoyl]amino}methyl)-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide | | Formula: | C23 H20 F N5 O2 | | SMILES: | Cc2ccc(CNC(=O)Nc1cccc(c1)F)cc2NC(=O)c4n3c(cccc3)nc4 | | InChi: | InChI=1S/C23H20FN5O2/c1-15-8-9-16(13-26-23(31)27-18-6-4-5-17(24)12-18)11-19(15)28-22(30)20-14-25-21-7-2-3-10-29(20)21/h2-12,14H,13H2,1H3,(H,28,30)(H2,26,27,31) | | Definition date: | 2015-06-05 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | N-[5-({[(3-fluorophenyl)carbamoyl]amino}methyl)-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide |
|
 | | 4WJ | | Name: | 4-(4-bromo-1H-pyrazol-1-yl)piperidinium | | Formula: | C8 H13 Br N3 | | SMILES: | c1(cnn(c1)C2CC[NH2+]CC2)Br | | InChi: | InChI=1S/C8H12BrN3/c9-7-5-11-12(6-7)8-1-3-10-4-2-8/h5-6,8,10H,1-4H2/p+1 | | Definition date: | 2015-06-12 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | 4-(4-bromo-1H-pyrazol-1-yl)piperidinium |
|
 | | 4WK | | Name: | (2S)-1-{[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino}-1-oxopropan-2-aminium | | Formula: | C8 H18 N3 O2 | | SMILES: | CC(C)C(C(=O)N)NC(C([NH3+])C)=O | | InChi: | InChI=1S/C8H17N3O2/c1-4(2)6(7(10)12)11-8(13)5(3)9/h4-6H,9H2,1-3H3,(H2,10,12)(H,11,13)/p+1/t5-,6-/m0/s1 | | Definition date: | 2015-06-12 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | (2S)-1-{[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino}-1-oxopropan-2-aminium |
|
 | | 4XE | | Name: | 4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-ium | | Formula: | C11 H22 N3 O | | SMILES: | C(=O)(CN1CC[NH2+]CC1)N2CCCCC2 | | InChi: | InChI=1S/C11H21N3O/c15-11(14-6-2-1-3-7-14)10-13-8-4-12-5-9-13/h12H,1-10H2/p+1 | | Definition date: | 2015-06-17 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | 4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-ium |
|
 | | 4XF | | Name: | (2S)-1-[(6-aminopyridin-2-yl)amino]-1-oxopropan-2-aminium | | Formula: | C8 H13 N4 O | | SMILES: | CC([NH3+])C(=O)Nc1cccc(n1)N | | InChi: | InChI=1S/C8H12N4O/c1-5(9)8(13)12-7-4-2-3-6(10)11-7/h2-5H,9H2,1H3,(H3,10,11,12,13)/p+1/t5-/m0/s1 | | Definition date: | 2015-06-17 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | (2S)-1-[(6-aminopyridin-2-yl)amino]-1-oxopropan-2-aminium |
|
 | | 4YC | | Name: | (2R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium | | Formula: | C17 H25 Cl N3 O | | SMILES: | CC1[NH2+]CCN(C1)CC(=O)N2c3c(C(C2)(C)C)ccc(Cl)c3 | | InChi: | InChI=1S/C17H24ClN3O/c1-12-9-20(7-6-19-12)10-16(22)21-11-17(2,3)14-5-4-13(18)8-15(14)21/h4-5,8,12,19H,6-7,9-11H2,1-3H3/p+1/t12-/m1/s1 | | Definition date: | 2015-06-24 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | (2R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium |
|
 | | 4YD | | Name: | (2R)-2-methyl-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-ium | | Formula: | C11 H22 N3 O | | SMILES: | CC1[NH2+]CCN(C1)CC(=O)N2CCCC2 | | InChi: | InChI=1S/C11H21N3O/c1-10-8-13(7-4-12-10)9-11(15)14-5-2-3-6-14/h10,12H,2-9H2,1H3/p+1/t10-/m1/s1 | | Definition date: | 2015-06-24 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | (2R)-2-methyl-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-ium |
|
 | | 4YE | | Name: | (2R)-4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium | | Formula: | C15 H22 N3 O | | SMILES: | CC1[NH2+]CCN(C1)CC(=O)N2c3c(CC2)cccc3 | | InChi: | InChI=1S/C15H21N3O/c1-12-10-17(9-7-16-12)11-15(19)18-8-6-13-4-2-3-5-14(13)18/h2-5,12,16H,6-11H2,1H3/p+1/t12-/m1/s1 | | Definition date: | 2015-06-24 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | (2R)-4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium |
|
