 | | 66B | | Name: | (8E,12Z,15Z,18Z,21Z)-6-oxotetracosa-8,12,15,18,21-pentaenoic acid | | Formula: | C24 H36 O3 | | SMILES: | O=C(O)CCCCC(=O)C[C@H]=[C@H]CC[C@H]=[C@H]C[C@H]=CCC=C/CC=C/CC | | InChi: | InChI=1S/C24H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(25)21-18-19-22-24(26)27/h3-4,6-7,9-10,12-13,16-17H,2,5,8,11,14-15,18-22H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,13-12-,17-16+ | | Definition date: | 2014-11-26 | | Last modified: | 2015-04-03 | | Release date: | 2015-04-08 | | Identifier: | (8E,12Z,15Z,18Z,21Z)-6-oxotetracosa-8,12,15,18,21-pentaenoic acid |
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 | | 3UJ | | Name: | 5-cyano-2'-{4-[2-(3-methyl-1H-indol-1-yl)ethyl]piperazin-1-yl}-N-[3-(pyrrolidin-1-yl)propyl]biphenyl-3-carboxamide | | Formula: | C36 H42 N6 O | | SMILES: | N#Cc2cc(cc(C(=O)NCCCN1CCCC1)c2)c6ccccc6N5CCN(CCn4c3ccccc3c(c4)C)CC5 | | InChi: | InChI=1S/C36H42N6O/c1-28-27-42(34-11-4-2-9-32(28)34)22-19-40-17-20-41(21-18-40)35-12-5-3-10-33(35)30-23-29(26-37)24-31(25-30)36(43)38-13-8-16-39-14-6-7-15-39/h2-5,9-12,23-25,27H,6-8,13-22H2,1H3,(H,38,43) | | Definition date: | 2014-11-04 | | Last modified: | 2015-04-03 | | Release date: | 2015-04-08 | | Identifier: | 5-cyano-2'-{4-[2-(3-methyl-1H-indol-1-yl)ethyl]piperazin-1-yl}-N-[3-(pyrrolidin-1-yl)propyl]biphenyl-3-carboxamide |
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 | | 3D7 | | Name: | 3-amino-5-(1-methyl-1H-pyrazol-4-yl)pyridin-2(1H)-one | | Formula: | C9 H10 N4 O | | SMILES: | O=C2NC=C(c1cn(nc1)C)C=C2N | | InChi: | InChI=1S/C9H10N4O/c1-13-5-7(4-12-13)6-2-8(10)9(14)11-3-6/h2-5H,10H2,1H3,(H,11,14) | | Definition date: | 2014-03-24 | | Last modified: | 2015-04-03 | | Release date: | 2015-04-08 | | Identifier: | 3-amino-5-(1-methyl-1H-pyrazol-4-yl)pyridin-2(1H)-one |
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 | | 3H6 | | Name: | N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide | | Formula: | C17 H12 F N5 O | | SMILES: | Fc4ccc(c1nncc1C(=O)Nc3nc2ccccc2n3)cc4 | | InChi: | InChI=1S/C17H12FN5O/c18-11-7-5-10(6-8-11)15-12(9-19-23-15)16(24)22-17-20-13-3-1-2-4-14(13)21-17/h1-9H,(H,19,23)(H2,20,21,22,24) | | Definition date: | 2014-08-19 | | Last modified: | 2015-04-03 | | Release date: | 2015-04-08 | | Identifier: | N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide |
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 | | 3H7 | | Name: | 4,6-difluoro-1,3-benzothiazol-2-amine | | Formula: | C7 H4 F2 N2 S | | SMILES: | Fc1cc(F)cc2sc(nc12)N | | InChi: | InChI=1S/C7H4F2N2S/c8-3-1-4(9)6-5(2-3)12-7(10)11-6/h1-2H,(H2,10,11) | | Definition date: | 2014-08-19 | | Last modified: | 2015-04-03 | | Release date: | 2015-04-08 | | Identifier: | 4,6-difluoro-1,3-benzothiazol-2-amine |
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 | | S74 | | Name: | 3-{4-[(1-{[(1s,2R,3S)-2,3-diphenylcyclopropyl]carbamoyl}piperidin-4-yl)oxy]phenyl}propanoic acid | | Formula: | C30 H32 N2 O4 | | SMILES: | O=C(NC3C(c1ccccc1)C3c2ccccc2)N5CCC(Oc4ccc(cc4)CCC(=O)O)CC5 | | InChi: | InChI=1S/C30H32N2O4/c33-26(34)16-13-21-11-14-24(15-12-21)36-25-17-19-32(20-18-25)30(35)31-29-27(22-7-3-1-4-8-22)28(29)23-9-5-2-6-10-23/h1-12,14-15,25,27-29H,13,16-20H2,(H,31,35)(H,33,34)/t27-,28+,29+ | | Definition date: | 2014-12-12 | | Last modified: | 2015-04-03 | | Release date: | 2015-04-08 | | Identifier: | 3-{4-[(1-{[(1s,2R,3S)-2,3-diphenylcyclopropyl]carbamoyl}piperidin-4-yl)oxy]phenyl}propanoic acid |
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 | | S94 | | Name: | 4-phenoxy-N-[(1S,2R)-2-phenylcyclopropyl]piperidine-1-carboxamide | | Formula: | C21 H24 N2 O2 | | SMILES: | O=C(NC2CC2c1ccccc1)N4CCC(Oc3ccccc3)CC4 | | InChi: | InChI=1S/C21H24N2O2/c24-21(22-20-15-19(20)16-7-3-1-4-8-16)23-13-11-18(12-14-23)25-17-9-5-2-6-10-17/h1-10,18-20H,11-15H2,(H,22,24)/t19-,20+/m1/s1 | | Definition date: | 2014-12-16 | | Last modified: | 2015-04-03 | | Release date: | 2015-04-08 | | Identifier: | 4-phenoxy-N-[(1S,2R)-2-phenylcyclopropyl]piperidine-1-carboxamide |
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 | | EPK | | Name: | 3-ethyl-2-(propan-2-ylamino)-7-(pyridin-3-yl)thieno[3,2-d]pyrimidin-4(3H)-one | | Formula: | C16 H18 N4 O S | | SMILES: | O=C1c2scc(c2N=C(N1CC)NC(C)C)c3cccnc3 | | InChi: | InChI=1S/C16H18N4OS/c1-4-20-15(21)14-13(19-16(20)18-10(2)3)12(9-22-14)11-6-5-7-17-8-11/h5-10H,4H2,1-3H3,(H,18,19) | | Definition date: | 2015-02-19 | | Last modified: | 2015-04-03 | | Release date: | 2015-04-08 | | Identifier: | 3-ethyl-2-(propan-2-ylamino)-7-(pyridin-3-yl)thieno[3,2-d]pyrimidin-4(3H)-one |
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 | | 2KB | | Name: | 4-{[(1R,2S,3R,5Z,7E,14beta,17alpha)-1,3,25-trihydroxy-9,10-secocholesta-5,7,10-trien-2-yl]oxy}butanenitrile | | Formula: | C31 H49 N O4 | | SMILES: | N#CCCCOC3C(O)C(C(=C/C=C1CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC3O)=C | | InChi: | InChI=1S/C31H49NO4/c1-21(10-8-16-30(3,4)35)25-14-15-26-23(11-9-17-31(25,26)5)12-13-24-20-27(33)29(28(34)22(24)2)36-19-7-6-18-32/h12-13,21,25-29,33-35H,2,6-11,14-17,19-20H2,1,3-5H3/b23-12+,24-13-/t21-,25-,26+,27-,28-,29+,31-/m1/s1 | | Definition date: | 2014-04-08 | | Last modified: | 2015-04-03 | | Release date: | 2015-04-08 | | Identifier: | 4-{[(1R,2S,3R,5Z,7E,14beta,17alpha)-1,3,25-trihydroxy-9,10-secocholesta-5,7,10-trien-2-yl]oxy}butanenitrile |
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 | | 5OX | | Name: | (7E,11Z,14Z,17Z,20Z)-5-oxotricosa-7,11,14,17,20-pentaenoic acid | | Formula: | C23 H34 O3 | | SMILES: | O=C(O)CCCC(=O)C[C@H]=[C@H]CC[C@H]=[C@H]C[C@H]=[C@H]C[C@H]=CCC=C/CC | | InChi: | InChI=1S/C23H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20-18-21-23(25)26/h3-4,6-7,9-10,12-13,16-17H,2,5,8,11,14-15,18-21H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,13-12-,17-16+ | | Definition date: | 2014-11-26 | | Last modified: | 2015-04-03 | | Release date: | 2015-04-08 | | Identifier: | (7E,11Z,14Z,17Z,20Z)-5-oxotricosa-7,11,14,17,20-pentaenoic acid |
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 | | IXP | | Name: | (5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4-{[4-({[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}amino)butyl]amino}-4-oxobutanoate | | Formula: | C49 H50 Cl N3 O13 | | SMILES: | Clc1ccc(cc1)C(=O)n3c2ccc(OC)cc2c(c3C)CC(=O)NCCCCNC(=O)CCC(=O)OC8c5c(cc4OCOc4c5)C(c6cc(OC)c(OC)c(OC)c6)C7C(=O)OCC78 | | InChi: | InChI=1S/C49H50ClN3O13/c1-26-31(32-20-30(59-2)12-13-36(32)53(26)48(57)27-8-10-29(50)11-9-27)23-42(55)52-17-7-6-16-51-41(54)14-15-43(56)66-46-34-22-38-37(64-25-65-38)21-33(34)44(45-35(46)24-63-49(45)58)28-18-39(60-3)47(62-5)40(19-28)61-4/h8-13,18-22,35,44-46H,6-7,14-17,23-25H2,1-5H3,(H,51,54)(H,52,55)/t35-,44+,45-,46-/m1/s1 | | Definition date: | 2014-02-19 | | Last modified: | 2015-04-03 | | Release date: | 2015-04-08 | | Identifier: | (5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4-{[4-({[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}amino)butyl]amino}-4-oxobutanoate |
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 | | EEF | | Name: | N-(3-biphenyl-4-ylpropanoyl)-L-alpha-glutamyl-L-alpha-glutamyl-amide | | Formula: | C25 H29 N3 O7 | | SMILES: | C(C(NC(CCC(O)=O)C(=O)NC(CCC(O)=O)C(N)=O)=O)Cc2ccc(c1ccccc1)cc2 | | InChi: | InChI=1S/C25H29N3O7/c26-24(34)19(11-14-22(30)31)28-25(35)20(12-15-23(32)33)27-21(29)13-8-16-6-9-18(10-7-16)17-4-2-1-3-5-17/h1-7,9-10,19-20H,8,11-15H2,(H2,26,34)(H,27,29)(H,28,35)(H,30,31)(H,32,33)/t19-,20-/m0/s1 | | Definition date: | 2010-08-13 | | Last modified: | 2015-04-02 | | Identifier: | N-[3-(biphenyl-4-yl)propanoyl]-L-alpha-glutamyl-L-alpha-glutamine |
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 | | F6R | | Name: | FRUCTOSE -6-PHOSPHATE | | Formula: | C6 H13 O9 P | | SMILES: | C(C(C(C(C(COP(O)(O)=O)O)O)O)=O)O | | InChi: | InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1 | | Definition date: | 2005-02-21 | | Last modified: | 2015-04-01 | | Identifier: | 6-O-phosphono-D-fructose |
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 | | XL2 | | Name: | 2-({4-[(1R)-1-(dimethylamino)ethyl]phenyl}amino)-6-fluoro-1,3-benzothiazole-4-carboxamide | | Formula: | C18 H19 F N4 O S | | SMILES: | O=C(c1cc(F)cc2sc(nc12)Nc3ccc(cc3)C(N(C)C)C)N | | InChi: | InChI=1S/C18H19FN4OS/c1-10(23(2)3)11-4-6-13(7-5-11)21-18-22-16-14(17(20)24)8-12(19)9-15(16)25-18/h4-10H,1-3H3,(H2,20,24)(H,21,22)/t10-/m1/s1 | | Definition date: | 2014-04-04 | | Last modified: | 2015-03-27 | | Release date: | 2015-04-01 | | Identifier: | 2-({4-[(1R)-1-(dimethylamino)ethyl]phenyl}amino)-6-fluoro-1,3-benzothiazole-4-carboxamide |
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 | | JPY | | Name: | N-(pyren-1-ylmethyl)acetamide | | Formula: | C19 H15 N O | | SMILES: | O=C(NCc4ccc2ccc1cccc3c1c2c4cc3)C | | InChi: | InChI=1S/C19H15NO/c1-12(21)20-11-16-8-7-15-6-5-13-3-2-4-14-9-10-17(16)19(15)18(13)14/h2-10H,11H2,1H3,(H,20,21) | | Definition date: | 2015-01-13 | | Last modified: | 2015-03-27 | | Release date: | 2015-04-01 | | Identifier: | N-(pyren-1-ylmethyl)acetamide |
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 | | 45Z | | Name: | 2,2'-[(4-fluorobenzene-1,2-diyl)bis(oxy)]bis(5-nitrobenzonitrile) | | Formula: | C20 H9 F N4 O6 | | SMILES: | [O-][N+](=O)c3ccc(Oc2ccc(F)cc2Oc1c(C#N)cc([N+]([O-])=O)cc1)c(C#N)c3 | | InChi: | InChI=1S/C20H9FN4O6/c21-14-1-4-19(30-17-5-2-15(24(26)27)7-12(17)10-22)20(9-14)31-18-6-3-16(25(28)29)8-13(18)11-23/h1-9H | | Definition date: | 2015-02-10 | | Last modified: | 2015-03-27 | | Release date: | 2015-04-01 | | Identifier: | 2,2'-[(4-fluorobenzene-1,2-diyl)bis(oxy)]bis(5-nitrobenzonitrile) |
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 | | 48S | | Name: | [(2R)-4-[hydroxy(methyl)amino]-2-(4-methylphenyl)-4-oxobutyl]phosphonic acid | | Formula: | C12 H18 N O5 P | | SMILES: | O=P(O)(O)CC(c1ccc(cc1)C)CC(=O)N(O)C | | InChi: | InChI=1S/C12H18NO5P/c1-9-3-5-10(6-4-9)11(8-19(16,17)18)7-12(14)13(2)15/h3-6,11,15H,7-8H2,1-2H3,(H2,16,17,18)/t11-/m0/s1 | | Definition date: | 2015-02-13 | | Last modified: | 2015-03-27 | | Release date: | 2015-04-01 | | Identifier: | [(2R)-4-[hydroxy(methyl)amino]-2-(4-methylphenyl)-4-oxobutyl]phosphonic acid |
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 | | R77 | | Name: | [(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-6-phenylhexyl]phosphonic acid | | Formula: | C15 H24 N O5 P | | SMILES: | O=P(O)(O)CC(CC(=O)N(O)C)CCCCc1ccccc1 | | InChi: | InChI=1S/C15H24NO5P/c1-16(18)15(17)11-14(12-22(19,20)21)10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,14,18H,5-6,9-12H2,1H3,(H2,19,20,21)/t14-/m1/s1 | | Definition date: | 2015-02-13 | | Last modified: | 2015-03-27 | | Release date: | 2015-04-01 | | Identifier: | [(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-6-phenylhexyl]phosphonic acid |
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 | | RC5 | | Name: | [(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-phenylpentyl]phosphonic acid | | Formula: | C14 H22 N O5 P | | SMILES: | O=P(O)(O)CC(CCCc1ccccc1)CC(=O)N(O)C | | InChi: | InChI=1S/C14H22NO5P/c1-15(17)14(16)10-13(11-21(18,19)20)9-5-8-12-6-3-2-4-7-12/h2-4,6-7,13,17H,5,8-11H2,1H3,(H2,18,19,20)/t13-/m1/s1 | | Definition date: | 2015-02-12 | | Last modified: | 2015-03-27 | | Release date: | 2015-04-01 | | Identifier: | [(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-phenylpentyl]phosphonic acid |
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 | | RF7 | | Name: | {(2R)-4-[hydroxy(methyl)amino]-4-oxo-2-phenylbutyl}phosphonic acid | | Formula: | C11 H16 N O5 P | | SMILES: | O=P(O)(O)CC(c1ccccc1)CC(=O)N(O)C | | InChi: | InChI=1S/C11H16NO5P/c1-12(14)11(13)7-10(8-18(15,16)17)9-5-3-2-4-6-9/h2-6,10,14H,7-8H2,1H3,(H2,15,16,17)/t10-/m0/s1 | | Definition date: | 2015-02-13 | | Last modified: | 2015-03-27 | | Release date: | 2015-04-01 | | Identifier: | {(2R)-4-[hydroxy(methyl)amino]-4-oxo-2-phenylbutyl}phosphonic acid |
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 | | 35Q | | Name: | N-(4-(4-methylpiperazin-1-yl)-3'-(morpholinomethyl)-[1,1'-biphenyl]-3-yl)-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide | | Formula: | C29 H32 F3 N5 O3 | | SMILES: | CN1CCN(CC1)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cccc(CN5CCOCC5)c4 | | InChi: | InChI=1S/C29H32F3N5O3/c1-35-7-9-37(10-8-35)26-6-5-22(21-4-2-3-20(15-21)19-36-11-13-40-14-12-36)16-25(26)34-28(39)23-18-33-27(38)17-24(23)29(30,31)32/h2-6,15-18H,7-14,19H2,1H3,(H,33,38)(H,34,39) | | Definition date: | 2014-06-19 | | Last modified: | 2015-03-27 | | Release date: | 2014-12-17 | | Identifier: | N-[2-(4-methylpiperazin-1-yl)-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxidanylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide |
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 | | 3E2 | | Name: | (3-thioxo-2,3-dihydro-5H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid | | Formula: | C11 H8 N4 O2 S | | SMILES: | O=C(O)CN2c1c(cccc1)C3=NNC(=S)N=C23 | | InChi: | InChI=1S/C11H8N4O2S/c16-8(17)5-15-7-4-2-1-3-6(7)9-10(15)12-11(18)14-13-9/h1-4H,5H2,(H,16,17)(H,12,14,18) | | Definition date: | 2014-08-05 | | Last modified: | 2015-03-27 | | Release date: | 2015-04-01 | | Identifier: | (3-thioxo-2,3-dihydro-5H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid |
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 | | 3GZ | | Name: | hexylbenzene | | Formula: | C12 H18 | | SMILES: | c1ccccc1CCCCCC | | InChi: | InChI=1S/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3 | | Definition date: | 2014-08-18 | | Last modified: | 2015-03-27 | | Release date: | 2015-04-01 | | Identifier: | hexylbenzene |
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 | | 3H0 | | Name: | propylbenzene | | Formula: | C9 H12 | | SMILES: | c1ccccc1CCC | | InChi: | InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3 | | Definition date: | 2014-08-18 | | Last modified: | 2015-03-27 | | Release date: | 2015-04-01 | | Identifier: | propylbenzene |
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 | | 3H2 | | Name: | pentylbenzene | | Formula: | C11 H16 | | SMILES: | c1ccccc1CCCCC | | InChi: | InChI=1S/C11H16/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3,5,8H2,1H3 | | Definition date: | 2014-08-18 | | Last modified: | 2015-03-27 | | Release date: | 2015-04-01 | | Identifier: | pentylbenzene |
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