 | | 2WG | | Name: | 2-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}-4-methoxypyrimidine-5-carboxamide | | Formula: | C15 H15 N5 O3 | | SMILES: | O=C(Nc1nccc(c1)c2nc(OC)c(cn2)C(=O)N)C3CC3 | | InChi: | InChI=1S/C15H15N5O3/c1-23-15-10(12(16)21)7-18-13(20-15)9-4-5-17-11(6-9)19-14(22)8-2-3-8/h4-8H,2-3H2,1H3,(H2,16,21)(H,17,19,22) | | Definition date: | 2014-03-11 | | Last modified: | 2015-04-03 | | Release date: | 2015-04-08 | | Identifier: | 2-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}-4-methoxypyrimidine-5-carboxamide |
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 | | 2WQ | | Name: | [5-fluoro-2-(prop-2-yn-1-ylcarbamoyl)phenoxy]acetic acid | | Formula: | C12 H10 F N O4 | | SMILES: | O=C(O)COc1cc(F)ccc1C(=O)NCC#C | | InChi: | InChI=1S/C12H10FNO4/c1-2-5-14-12(17)9-4-3-8(13)6-10(9)18-7-11(15)16/h1,3-4,6H,5,7H2,(H,14,17)(H,15,16) | | Definition date: | 2014-03-19 | | Last modified: | 2015-04-03 | | Release date: | 2015-04-08 | | Identifier: | [5-fluoro-2-(prop-2-yn-1-ylcarbamoyl)phenoxy]acetic acid |
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 | | 2WR | | Name: | (2-carbamoyl-5-fluorophenoxy)acetic acid | | Formula: | C9 H8 F N O4 | | SMILES: | O=C(O)COc1cc(F)ccc1C(=O)N | | InChi: | InChI=1S/C9H8FNO4/c10-5-1-2-6(9(11)14)7(3-5)15-4-8(12)13/h1-3H,4H2,(H2,11,14)(H,12,13) | | Definition date: | 2014-03-19 | | Last modified: | 2015-04-03 | | Release date: | 2015-04-08 | | Identifier: | (2-carbamoyl-5-fluorophenoxy)acetic acid |
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 | | L6G | | Name: | (5R,8S,11S)-5-methyl-8-(propan-2-yl)-11-[(1E)-4-sulfanylbut-1-en-1-yl]-3,17-dithia-7,10,14,19,20-pentaazatricyclo[14.2.1.1~2,5~]icosa-1(18),2(20),16(19)-triene-6,9,13-trione | | Formula: | C21 H29 N5 O3 S3 | | SMILES: | O=C2NCc1scc(n1)C3=NC(C(=O)NC(C(=O)NC(/C=C/CCS)C2)C(C)C)(C)CS3 | | InChi: | InChI=1S/C21H29N5O3S3/c1-12(2)17-18(28)23-13(6-4-5-7-30)8-15(27)22-9-16-24-14(10-31-16)19-26-21(3,11-32-19)20(29)25-17/h4,6,10,12-13,17,30H,5,7-9,11H2,1-3H3,(H,22,27)(H,23,28)(H,25,29)/b6-4+/t13-,17+,21+/m1/s1 | | Definition date: | 2015-01-20 | | Last modified: | 2015-04-03 | | Release date: | 2015-04-08 | | Identifier: | (5R,8S,11S)-5-methyl-8-(propan-2-yl)-11-[(1E)-4-sulfanylbut-1-en-1-yl]-3,17-dithia-7,10,14,19,20-pentaazatricyclo[14.2.1.1~2,5~]icosa-1(18),2(20),16(19)-triene-6,9,13-trione |
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 | | L7G | | Name: | (5R,8S,11S)-5-methyl-8-(propan-2-yl)-11-[(1E)-4-sulfanylbut-1-en-1-yl]-3-thia-7,10,14,17,21-pentaazatricyclo[14.3.1.1~2,5~]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione | | Formula: | C23 H31 N5 O3 S2 | | SMILES: | O=C2NCc1nccc(c1)C3=NC(C(=O)NC(C(=O)NC(/C=C/CCS)C2)C(C)C)(C)CS3 | | InChi: | InChI=1S/C23H31N5O3S2/c1-14(2)19-20(30)26-16(6-4-5-9-32)11-18(29)25-12-17-10-15(7-8-24-17)21-28-23(3,13-33-21)22(31)27-19/h4,6-8,10,14,16,19,32H,5,9,11-13H2,1-3H3,(H,25,29)(H,26,30)(H,27,31)/b6-4+/t16-,19+,23+/m1/s1 | | Definition date: | 2014-10-23 | | Last modified: | 2015-04-03 | | Release date: | 2015-04-08 | | Identifier: | (5R,8S,11S)-5-methyl-8-(propan-2-yl)-11-[(1E)-4-sulfanylbut-1-en-1-yl]-3-thia-7,10,14,17,21-pentaazatricyclo[14.3.1.1~2,5~]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione |
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 | | L8G | | Name: | (5R,8S,11S)-5-methyl-8-(propan-2-yl)-11-[(1E)-4-sulfanylbut-1-en-1-yl]-3-thia-7,10,14,20,21-pentaazatricyclo[14.3.1.1~2,5~]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione | | Formula: | C23 H31 N5 O3 S2 | | SMILES: | O=C1NC(C(=O)NC(/C=C/CCS)CC(=O)NCc3nc(C2=NC1(C)CS2)ccc3)C(C)C | | InChi: | InChI=1S/C23H31N5O3S2/c1-14(2)19-20(30)26-15(7-4-5-10-32)11-18(29)24-12-16-8-6-9-17(25-16)21-28-23(3,13-33-21)22(31)27-19/h4,6-9,14-15,19,32H,5,10-13H2,1-3H3,(H,24,29)(H,26,30)(H,27,31)/b7-4+/t15-,19+,23+/m1/s1 | | Definition date: | 2014-10-23 | | Last modified: | 2015-04-03 | | Release date: | 2015-04-08 | | Identifier: | (5R,8S,11S)-5-methyl-8-(propan-2-yl)-11-[(1E)-4-sulfanylbut-1-en-1-yl]-3-thia-7,10,14,20,21-pentaazatricyclo[14.3.1.1~2,5~]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione |
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 | | 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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 | | 45I | | Name: | 2-[(2-PHENYLETHYL)SULFAMOYL]-4-SULFAMOYLBENZOIC ACID | | Formula: | C15 H16 N2 O6 S2 | | SMILES: | N[S](=O)(=O)c1ccc(C(O)=O)c(c1)[S](=O)(=O)NCCc2ccccc2 | | InChi: | InChI=1S/C15H16N2O6S2/c16-24(20,21)12-6-7-13(15(18)19)14(10-12)25(22,23)17-9-8-11-4-2-1-3-5-11/h1-7,10,17H,8-9H2,(H,18,19)(H2,16,20,21) | | Definition date: | 2015-03-10 | | Last modified: | 2015-04-03 | | Release date: | 2015-04-08 | | Identifier: | 2-(2-phenylethylsulfamoyl)-4-sulfamoyl-benzoic acid |
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 | | 480 | | Name: | (2S)-2,3-dihydroxypropyl octanoate | | Formula: | C11 H22 O4 | | SMILES: | O=C(OCC(O)CO)CCCCCCC | | InChi: | InChI=1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3/t10-/m0/s1 | | Definition date: | 2015-02-11 | | Last modified: | 2015-04-03 | | Release date: | 2015-04-08 | | Identifier: | (2S)-2,3-dihydroxypropyl octanoate |
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 | | 482 | | Name: | 3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]hexanamide | | Formula: | C10 H15 N O4 | | SMILES: | O=C1OCCC1NC(=O)CC(=O)CCC | | InChi: | InChI=1S/C10H15NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h8H,2-6H2,1H3,(H,11,13)/t8-/m0/s1 | | Definition date: | 2015-02-11 | | Last modified: | 2015-04-03 | | Release date: | 2015-04-08 | | Identifier: | 3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]hexanamide |
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 | | 49J | | Name: | 2-methoxy-4-[3-(morpholin-4-yl)[1,2]thiazolo[4,3-b]pyridin-6-yl]aniline | | Formula: | C17 H18 N4 O2 S | | SMILES: | n1cc(cc2nsc(c12)N3CCOCC3)c4ccc(N)c(OC)c4 | | InChi: | InChI=1S/C17H18N4O2S/c1-22-15-9-11(2-3-13(15)18)12-8-14-16(19-10-12)17(24-20-14)21-4-6-23-7-5-21/h2-3,8-10H,4-7,18H2,1H3 | | Definition date: | 2015-02-17 | | Last modified: | 2015-04-03 | | Release date: | 2015-04-08 | | Identifier: | 2-methoxy-4-[3-(morpholin-4-yl)[1,2]thiazolo[4,3-b]pyridin-6-yl]aniline |
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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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 | | 558 | | Name: | 5-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]pyridin-2-amine | | Formula: | C23 H21 Cl N6 | | SMILES: | c1cc(N)ncc1c3cc2N(CC(c4n(c2cc3)c(C)nn4)C)c5ccc(Cl)cc5 | | InChi: | InChI=1S/C23H21ClN6/c1-14-13-29(19-7-5-18(24)6-8-19)21-11-16(17-4-10-22(25)26-12-17)3-9-20(21)30-15(2)27-28-23(14)30/h3-12,14H,13H2,1-2H3,(H2,25,26)/t14-/m1/s1 | | Definition date: | 2015-03-27 | | Last modified: | 2015-04-03 | | Release date: | 2015-04-08 | | Identifier: | 5-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]pyridin-2-amine |
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 | | 559 | | Name: | 5-[(4S)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]pyridin-2-amine | | Formula: | C23 H21 Cl N6 | | SMILES: | c1c(cnc(c1)N)c2ccc3c(c2)N(CC(c4n3c(C)nn4)C)c5ccc(cc5)Cl | | InChi: | InChI=1S/C23H21ClN6/c1-14-13-29(19-7-5-18(24)6-8-19)21-11-16(17-4-10-22(25)26-12-17)3-9-20(21)30-15(2)27-28-23(14)30/h3-12,14H,13H2,1-2H3,(H2,25,26)/t14-/m0/s1 | | Definition date: | 2015-03-30 | | Last modified: | 2015-04-03 | | Release date: | 2015-04-08 | | Identifier: | 5-[(4S)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]pyridin-2-amine |
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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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 | | 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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 | | T6K | | Name: | (2R,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxotetrahydro-2H-pyran-2-yl {(2R,3S,5R)-3-hydroxy-5-[(5R)-5-methyl-2,4-dioxotetrahydropyrimidin-1(2H)-yl]tetrahydrofuran-2-yl}methyl dihydrogen diphosphate | | Formula: | C16 H26 N2 O15 P2 | | SMILES: | C3(C(OC(OP(O)(OP(OCC1OC(CC1O)N2C(NC(C(C2)C)=O)=O)(=O)O)=O)C(O)C3O)C)=O | | InChi: | InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h6-10,12-13,15,19,21-22H,3-5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t6-,7-,8+,9-,10-,12+,13-,15-/m1/s1 | | Definition date: | 2015-03-18 | | Last modified: | 2015-03-27 | | Release date: | 2015-04-01 | | Identifier: | (2R,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxotetrahydro-2H-pyran-2-yl {(2R,3S,5R)-3-hydroxy-5-[(5R)-5-methyl-2,4-dioxotetrahydropyrimidin-1(2H)-yl]tetrahydrofuran-2-yl}methyl dihydrogen diphosphate (non-preferred name) |
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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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 | | 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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