 | | C5I | | Name: | 3-oxo-3-[(3R)-3-(pyrrolo[2,3-b][1,2,3]triazolo[4,5-d]pyridin-1(6H)-yl)piperidin-1-yl]propanenitrile | | Formula: | C15 H15 N7 O | | SMILES: | N#CCC(=O)N4CCCC(n3nnc2cnc1nccc1c23)C4 | | InChi: | InChI=1S/C15H15N7O/c16-5-3-13(23)21-7-1-2-10(9-21)22-14-11-4-6-17-15(11)18-8-12(14)19-20-22/h4,6,8,10H,1-3,7,9H2,(H,17,18)/t10-/m1/s1 | | Definition date: | 2012-12-10 | | Last modified: | 2013-05-17 | | Release date: | 2013-05-22 | | Identifier: | 3-oxo-3-[(3R)-3-(pyrrolo[2,3-b][1,2,3]triazolo[4,5-d]pyridin-1(6H)-yl)piperidin-1-yl]propanenitrile |
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 | | BL2 | | Name: | N-(tert-butoxycarbonyl)-L-leucine | | Formula: | C11 H21 N O4 | | SMILES: | O=C(OC(C)(C)C)NC(C(=O)O)CC(C)C | | InChi: | InChI=1S/C11H21NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t8-/m0/s1 | | Definition date: | 2012-05-31 | | Last modified: | 2013-05-17 | | Release date: | 2013-05-22 | | Identifier: | N-(tert-butoxycarbonyl)-L-leucine |
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 | | DZY | | Name: | (2,5-dimethyl-1,3-thiazol-4-yl)acetic acid | | Formula: | C7 H9 N O2 S | | SMILES: | O=C(O)Cc1nc(sc1C)C | | InChi: | InChI=1S/C7H9NO2S/c1-4-6(3-7(9)10)8-5(2)11-4/h3H2,1-2H3,(H,9,10) | | Definition date: | 2013-05-10 | | Last modified: | 2013-05-17 | | Release date: | 2013-05-22 | | Identifier: | (2,5-dimethyl-1,3-thiazol-4-yl)acetic acid |
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 | | E35 | | Name: | ethyl 3,5-dihydroxybenzoate | | Formula: | C9 H10 O4 | | SMILES: | O=C(OCC)c1cc(O)cc(O)c1 | | InChi: | InChI=1S/C9H10O4/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h3-5,10-11H,2H2,1H3 | | Definition date: | 2013-02-13 | | Last modified: | 2013-05-17 | | Release date: | 2013-05-22 | | Identifier: | ethyl 3,5-dihydroxybenzoate |
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 | | 4KE | | Name: | (3R,4S,5R)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohex-1-ene-1-carboxylic acid | | Formula: | C16 H16 O7 | | SMILES: | O=C(O)C2=CC(O)C(O)C(OC(=O)C=Cc1ccc(O)cc1)C2 | | InChi: | InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/b6-3+/t12-,13-,15+/m1/s1 | | Definition date: | 2013-04-30 | | Last modified: | 2013-05-17 | | Release date: | 2013-05-22 | | Identifier: | (3R,4S,5R)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohex-1-ene-1-carboxylic acid |
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 | | SS8 | | Name: | 3-PHENETHYL-4H-FURO[3,2-B]PYRROLE-5-CARBOXYLIC ACID | | Formula: | C15 H11 N O3 | | SMILES: | O=C(O)c3cc2occ(C=C/c1ccccc1)c2n3 | | InChi: | InChI=1S/C15H11NO3/c17-15(18)12-8-13-14(16-12)11(9-19-13)7-6-10-4-2-1-3-5-10/h1-9,16H,(H,17,18)/b7-6- | | Definition date: | 2013-02-15 | | Last modified: | 2013-05-10 | | Release date: | 2013-05-15 | | Identifier: | 3-[(Z)-2-phenylethenyl]-4H-furo[3,2-b]pyrrole-5-carboxylic acid |
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 | | ZVY | | Name: | 2-[4-(4-cyanophenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetic acid | | Formula: | C25 H24 N4 O3 | | SMILES: | O=C(O)COc2cc(c(c1ccc(C#N)cc1)cc2)CN4CCN(c3ncccc3)CC4 | | InChi: | InChI=1S/C25H24N4O3/c26-16-19-4-6-20(7-5-19)23-9-8-22(32-18-25(30)31)15-21(23)17-28-11-13-29(14-12-28)24-3-1-2-10-27-24/h1-10,15H,11-14,17-18H2,(H,30,31) | | Definition date: | 2013-03-22 | | Last modified: | 2013-05-10 | | Release date: | 2013-05-15 | | Identifier: | [(4'-cyano-2-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}biphenyl-4-yl)oxy]acetic acid |
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 | | L39 | | Name: | (3beta,9beta,25R)-3-hydroxy-26-iodocholest-5-ene-16,22-dione | | Formula: | C27 H41 I O3 | | SMILES: | ICC(C)CCC(=O)C(C1C(=O)CC2C1(C)CCC3C2CC=C4C3(CCC(O)C4)C)C | | InChi: | InChI=1S/C27H41IO3/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,25,29H,5,7-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,25+,26+,27+/m1/s1 | | Definition date: | 2012-05-22 | | Last modified: | 2013-05-10 | | Release date: | 2013-05-15 | | Identifier: | (3beta,9beta,25R)-3-hydroxy-26-iodocholest-5-ene-16,22-dione |
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 | | L52 | | Name: | N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(4-phenylbuta-1,3-diyn-1-yl)benzamide | | Formula: | C20 H17 N3 O3 | | SMILES: | O=C(NC(C(=O)NO)CN)c2ccc(C#CC#Cc1ccccc1)cc2 | | InChi: | InChI=1S/C20H17N3O3/c21-14-18(20(25)23-26)22-19(24)17-12-10-16(11-13-17)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,10-13,18,26H,14,21H2,(H,22,24)(H,23,25)/t18-/m0/s1 | | Definition date: | 2012-07-13 | | Last modified: | 2013-05-10 | | Release date: | 2013-05-15 | | Identifier: | N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(4-phenylbuta-1,3-diyn-1-yl)benzamide |
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 | | L58 | | Name: | 4'-bromo-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]biphenyl-4-carboxamide | | Formula: | C17 H17 Br N2 O4 | | SMILES: | Brc2ccc(c1ccc(C(=O)NC(C(=O)NO)C(O)C)cc1)cc2 | | InChi: | InChI=1S/C17H17BrN2O4/c1-10(21)15(17(23)20-24)19-16(22)13-4-2-11(3-5-13)12-6-8-14(18)9-7-12/h2-10,15,21,24H,1H3,(H,19,22)(H,20,23)/t10-,15+/m1/s1 | | Definition date: | 2012-07-13 | | Last modified: | 2013-05-10 | | Release date: | 2013-05-15 | | Identifier: | 4'-bromo-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]biphenyl-4-carboxamide |
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 | | L59 | | Name: | N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(phenylethynyl)benzamide | | Formula: | C19 H18 N2 O4 | | SMILES: | O=C(NC(C(=O)NO)C(O)C)c2ccc(C#Cc1ccccc1)cc2 | | InChi: | InChI=1S/C19H18N2O4/c1-13(22)17(19(24)21-25)20-18(23)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-13,17,22,25H,1H3,(H,20,23)(H,21,24)/t13-,17+/m1/s1 | | Definition date: | 2012-07-13 | | Last modified: | 2013-05-10 | | Release date: | 2013-05-15 | | Identifier: | N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(phenylethynyl)benzamide |
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 | | L63 | | Name: | N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]biphenyl-4-carboxamide | | Formula: | C17 H18 N2 O4 | | SMILES: | O=C(NC(C(=O)NO)C(O)C)c2ccc(c1ccccc1)cc2 | | InChi: | InChI=1S/C17H18N2O4/c1-11(20)15(17(22)19-23)18-16(21)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-11,15,20,23H,1H3,(H,18,21)(H,19,22)/t11-,15+/m1/s1 | | Definition date: | 2012-07-13 | | Last modified: | 2013-05-10 | | Release date: | 2013-05-15 | | Identifier: | N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]biphenyl-4-carboxamide |
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 | | 1OA | | Name: | N-(4-fluorophenyl)-7-hydroxy-5-(piperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide | | Formula: | C18 H18 F N5 O2 | | SMILES: | Fc1ccc(cc1)NC(=O)c2c3nc(cc(O)n3nc2)C4CCNCC4 | | InChi: | InChI=1S/C18H18FN5O2/c19-12-1-3-13(4-2-12)22-18(26)14-10-21-24-16(25)9-15(23-17(14)24)11-5-7-20-8-6-11/h1-4,9-11,20,25H,5-8H2,(H,22,26) | | Definition date: | 2013-04-09 | | Last modified: | 2013-05-10 | | Release date: | 2013-05-15 | | Identifier: | N-(4-fluorophenyl)-7-hydroxy-5-(piperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide |
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 | | 1OB | | Name: | 5-(4-cyanobenzyl)-N-(4-fluorophenyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxamide | | Formula: | C21 H14 F N5 O2 | | SMILES: | Fc1ccc(cc1)NC(=O)c2c3nc(cc(O)n3nc2)Cc4ccc(C#N)cc4 | | InChi: | InChI=1S/C21H14FN5O2/c22-15-5-7-16(8-6-15)26-21(29)18-12-24-27-19(28)10-17(25-20(18)27)9-13-1-3-14(11-23)4-2-13/h1-8,10,12,28H,9H2,(H,26,29) | | Definition date: | 2013-04-09 | | Last modified: | 2013-05-10 | | Release date: | 2013-05-15 | | Identifier: | 5-(4-cyanobenzyl)-N-(4-fluorophenyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxamide |
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 | | 1OC | | Name: | N-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-({[(3R,4R)-3-fluoropiperidin-4-yl]methyl}amino)pyrazolo[1,5-a]pyrimidine-3-carboxamide | | Formula: | C26 H24 F2 N8 O | | SMILES: | Fc1ccccc1c2cc3c(nc2)ncc3NC(=O)c4c5nc(ccn5nc4)NCC6CCNCC6F | | InChi: | InChI=1S/C26H24F2N8O/c27-20-4-2-1-3-17(20)16-9-18-22(14-32-24(18)31-11-16)34-26(37)19-12-33-36-8-6-23(35-25(19)36)30-10-15-5-7-29-13-21(15)28/h1-4,6,8-9,11-12,14-15,21,29H,5,7,10,13H2,(H,30,35)(H,31,32)(H,34,37)/t15-,21+/m1/s1 | | Definition date: | 2013-04-09 | | Last modified: | 2013-05-10 | | Release date: | 2013-05-15 | | Identifier: | N-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-({[(3R,4R)-3-fluoropiperidin-4-yl]methyl}amino)pyrazolo[1,5-a]pyrimidine-3-carboxamide |
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 | | 1QA | | Name: | (2S)-({[2-(5-cyano-3-hydroxypyridin-2-yl)-1,3-thiazol-4-yl]acetyl}amino)(phenyl)ethanoic acid | | Formula: | C19 H14 N4 O4 S | | SMILES: | O=C(O)C(c1ccccc1)NC(=O)Cc2nc(sc2)c3ncc(C#N)cc3O | | InChi: | InChI=1S/C19H14N4O4S/c20-8-11-6-14(24)17(21-9-11)18-22-13(10-28-18)7-15(25)23-16(19(26)27)12-4-2-1-3-5-12/h1-6,9-10,16,24H,7H2,(H,23,25)(H,26,27)/t16-/m0/s1 | | Definition date: | 2013-04-25 | | Last modified: | 2013-05-10 | | Release date: | 2013-05-15 | | Identifier: | (2S)-({[2-(5-cyano-3-hydroxypyridin-2-yl)-1,3-thiazol-4-yl]acetyl}amino)(phenyl)ethanoic acid |
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 | | 1KJ | | Name: | N~5~-(N-methoxycarbamimidoyl)-L-ornithine | | Formula: | C7 H16 N4 O3 | | SMILES: | O=C(O)C(N)CCCNC(=[N@H])NOC | | InChi: | InChI=1S/C7H16N4O3/c1-14-11-7(9)10-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1 | | Definition date: | 2012-07-13 | | Last modified: | 2013-05-10 | | Release date: | 2013-05-15 | | Identifier: | N~5~-(N-methoxycarbamimidoyl)-L-ornithine |
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 | | 5KJ | | Name: | N~5~-(N-hydroxycarbamimidoyl)-N~5~-methyl-L-ornithine | | Formula: | C7 H16 N4 O3 | | SMILES: | O=C(O)C(N)CCCN(C(=[N@H])NO)C | | InChi: | InChI=1S/C7H16N4O3/c1-11(7(9)10-14)4-2-3-5(8)6(12)13/h5,14H,2-4,8H2,1H3,(H2,9,10)(H,12,13)/t5-/m0/s1 | | Definition date: | 2012-07-13 | | Last modified: | 2013-05-10 | | Release date: | 2013-05-15 | | Identifier: | N~5~-(N-hydroxycarbamimidoyl)-N~5~-methyl-L-ornithine |
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 | | 3KJ | | Name: | N~5~-(N-hydroxy-N-methylcarbamimidoyl)-L-ornithine | | Formula: | C7 H16 N4 O3 | | SMILES: | O=C(O)C(N)CCCNC(=[N@H])N(O)C | | InChi: | InChI=1S/C7H16N4O3/c1-11(14)7(9)10-4-2-3-5(8)6(12)13/h5,14H,2-4,8H2,1H3,(H2,9,10)(H,12,13)/t5-/m0/s1 | | Definition date: | 2012-07-13 | | Last modified: | 2013-05-10 | | Release date: | 2013-05-15 | | Identifier: | N~5~-(N-hydroxy-N-methylcarbamimidoyl)-L-ornithine |
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 | | 3ZZ | | Name: | PROTOPORPHYRIN IX CONTAINING INDIUM | | Formula: | C34 H32 In N4 O4 | | SMILES: | CC1=C(CCC(O)=O)C2=Cc3n4[In]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C | | InChi: | InChI=1S/C34H34N4O4.In/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25 | | Definition date: | 2012-06-08 | | Last modified: | 2013-05-10 | | Release date: | 2013-05-15 |
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 | | 6KJ | | Name: | (5E)-5-[(N-tert-butoxycarbamimidoyl)imino]-L-norvaline | | Formula: | C10 H20 N4 O3 | | SMILES: | O=C(O)C(N)CC/C=N/C(=[N@H])NOC(C)(C)C | | InChi: | InChI=1S/C10H20N4O3/c1-10(2,3)17-14-9(12)13-6-4-5-7(11)8(15)16/h6-7H,4-5,11H2,1-3H3,(H2,12,14)(H,15,16)/b13-6+/t7-/m0/s1 | | Definition date: | 2012-09-04 | | Last modified: | 2013-05-10 | | Release date: | 2013-05-15 | | Identifier: | (5E)-5-[(N-tert-butoxycarbamimidoyl)imino]-L-norvaline |
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 | | FJ1 | | Name: | 6,6-dimethyl-3-(trifluoromethyl)-1,5,6,7-tetrahydro-4H-indazol-4-one | | Formula: | C10 H11 F3 N2 O | | SMILES: | FC(F)(F)c2nnc1c2C(=O)CC(C1)(C)C | | InChi: | InChI=1S/C10H11F3N2O/c1-9(2)3-5-7(6(16)4-9)8(15-14-5)10(11,12)13/h3-4H2,1-2H3,(H,14,15) | | Definition date: | 2012-11-15 | | Last modified: | 2013-05-10 | | Release date: | 2013-05-15 | | Identifier: | 6,6-dimethyl-3-(trifluoromethyl)-1,5,6,7-tetrahydro-4H-indazol-4-one |
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 | | HHE | | Name: | (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-[(1R,2S,3S,5S,7S)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]hexanamide | | Formula: | C30 H45 Cl N4 O4 | | SMILES: | O=C(NC3C2CC1CC3CC(O)(C1)C2)C(CC)CC(O)C(N)CN4C(CN(C(=O)C4)c5ccccc5Cl)(C)C | | InChi: | InChI=1S/C30H45ClN4O4/c1-4-19(28(38)33-27-20-9-18-10-21(27)14-30(39,12-18)13-20)11-25(36)23(32)15-34-16-26(37)35(17-29(34,2)3)24-8-6-5-7-22(24)31/h5-8,18-21,23,25,27,36,39H,4,9-17,32H2,1-3H3,(H,33,38)/t18-,19-,20-,21+,23+,25+,27-,30-/m1/s1 | | Definition date: | 2012-07-10 | | Last modified: | 2013-05-10 | | Release date: | 2013-05-15 | | Identifier: | (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-[(1R,2S,3S,5S,7S)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]hexanamide (non-preferred name) |
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 | | 2KJ | | Name: | N~5~-(N-ethoxycarbamimidoyl)-L-ornithine | | Formula: | C8 H18 N4 O3 | | SMILES: | O=C(O)C(N)CCCNC(=[N@H])NOCC | | InChi: | InChI=1S/C8H18N4O3/c1-2-15-12-8(10)11-5-3-4-6(9)7(13)14/h6H,2-5,9H2,1H3,(H,13,14)(H3,10,11,12)/t6-/m0/s1 | | Definition date: | 2012-07-13 | | Last modified: | 2013-05-10 | | Release date: | 2013-05-15 | | Identifier: | N~5~-(N-ethoxycarbamimidoyl)-L-ornithine |
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 | | 4KJ | | Name: | (5E)-5-[(N-methoxy-N-methylcarbamimidoyl)imino]-L-norvaline | | Formula: | C8 H16 N4 O3 | | SMILES: | O=C(O)C(N)CC/C=N/C(=[N@H])N(OC)C | | InChi: | InChI=1S/C8H16N4O3/c1-12(15-2)8(10)11-5-3-4-6(9)7(13)14/h5-6,10H,3-4,9H2,1-2H3,(H,13,14)/b10-8-,11-5+/t6-/m0/s1 | | Definition date: | 2012-07-13 | | Last modified: | 2013-05-10 | | Release date: | 2013-05-15 | | Identifier: | (5E)-5-[(N-methoxy-N-methylcarbamimidoyl)imino]-L-norvaline |
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