 | | LMS | | Name: | [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDRO-2-FURANYL]METHYL SULFAMATE | | Formula: | C10 H14 N6 O6 S | | SMILES: | O=S(=O)(OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)N | | InChi: | InChI=1S/C10H14N6O6S/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H2,12,19,20)/t4-,6-,7-,10-/m1/s1 | | Definition date: | 2002-09-11 | | Last modified: | 2011-06-04 | | Identifier: | 5'-O-sulfamoyladenosine |
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 | | OHN | | Name: | N-3-OXO-DODECANOYL-L-HOMOSERINE LACTONE | | Formula: | C16 H27 N O4 | | SMILES: | O=C1OCCC1NC(=O)CC(=O)CCCCCCCCC | | InChi: | InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/t14-/m0/s1 | | Definition date: | 2007-03-08 | | Last modified: | 2011-06-04 | | Identifier: | 3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]dodecanamide |
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 | | LMT | | Name: | DODECYL-BETA-D-MALTOSIDE | | Formula: | C24 H46 O11 | | SMILES: | O(CCCCCCCCCCCC)C2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO | | InChi: | InChI=1S/C24H46O11/c1-2-3-4-5-6-7-8-9-10-11-12-32-23-21(31)19(29)22(16(14-26)34-23)35-24-20(30)18(28)17(27)15(13-25)33-24/h15-31H,2-14H2,1H3/t15-,16-,17-,18+,19-,20-,21-,22-,23-,24-/m1/s1 | | Definition date: | 1999-08-25 | | Last modified: | 2011-06-04 | | Identifier: | dodecyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside |
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 | | APZ | | Name: | 4-AMINOPHTHALHYDRAZIDE | | Formula: | C8 H7 N3 O2 | | SMILES: | O=C2c1c(ccc(N)c1)C(=O)NN2 | | InChi: | InChI=1S/C8H7N3O2/c9-4-1-2-5-6(3-4)8(13)11-10-7(5)12/h1-3H,9H2,(H,10,12)(H,11,13) | | Definition date: | 2000-03-24 | | Last modified: | 2011-06-04 | | Identifier: | 6-amino-2,3-dihydrophthalazine-1,4-dione |
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 | | LMU | | Name: | DODECYL-ALPHA-D-MALTOSIDE | | Formula: | C24 H46 O11 | | SMILES: | O(CCCCCCCCCCCC)C2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO | | InChi: | InChI=1S/C24H46O11/c1-2-3-4-5-6-7-8-9-10-11-12-32-23-21(31)19(29)22(16(14-26)34-23)35-24-20(30)18(28)17(27)15(13-25)33-24/h15-31H,2-14H2,1H3/t15-,16-,17-,18+,19-,20-,21-,22-,23+,24-/m1/s1 | | Definition date: | 2000-05-05 | | Last modified: | 2011-06-04 | | Identifier: | dodecyl 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranoside |
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 | | OHP | | Name: | (2-HYDROXYPHENYL)ACETIC ACID | | Formula: | C8 H8 O3 | | SMILES: | O=C(O)Cc1ccccc1O | | InChi: | InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) | | Definition date: | 2006-10-10 | | Last modified: | 2011-06-04 | | Identifier: | (2-hydroxyphenyl)acetic acid |
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 | | BX2 | | Name: | (5S)-2-amino-5-(2,6-diethylpyridin-4-yl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)-3,5-dihydro-4H-imidazol-4-one | | Formula: | C23 H24 N6 O | | SMILES: | O=C2N(C(=NC2(c1cc(nc(c1)CC)CC)c4cccc(c3cncnc3)c4)N)C | | InChi: | InChI=1S/C23H24N6O/c1-4-19-10-18(11-20(5-2)27-19)23(21(30)29(3)22(24)28-23)17-8-6-7-15(9-17)16-12-25-14-26-13-16/h6-14H,4-5H2,1-3H3,(H2,24,28)/t23-/m0/s1 | | Definition date: | 2009-08-17 | | Last modified: | 2011-06-04 | | Identifier: | (5S)-2-amino-5-(2,6-diethylpyridin-4-yl)-3-methyl-5-[3-(pyrimidin-5-yl)phenyl]-3,5-dihydro-4H-imidazol-4-one |
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 | | PQA | | Name: | [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL][3-(PIPERIDIN-4-YLOXY)PHENYL]METHANONE | | Formula: | C21 H21 F N4 O2 | | SMILES: | Fc1ccc(cc1)n2ncc(c2N)C(=O)c4cc(OC3CCNCC3)ccc4 | | InChi: | InChI=1S/C21H21FN4O2/c22-15-4-6-16(7-5-15)26-21(23)19(13-25-26)20(27)14-2-1-3-18(12-14)28-17-8-10-24-11-9-17/h1-7,12-13,17,24H,8-11,23H2 | | Definition date: | 2005-10-21 | | Last modified: | 2011-06-04 | | Identifier: | [5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl][3-(piperidin-4-yloxy)phenyl]methanone |
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 | | PQB | | Name: | [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE | | Formula: | C19 H18 F N3 O4 | | SMILES: | Fc3ccc(n1ncc(c1N)C(=O)c2cccc(OCC(O)CO)c2)cc3 | | InChi: | InChI=1S/C19H18FN3O4/c20-13-4-6-14(7-5-13)23-19(21)17(9-22-23)18(26)12-2-1-3-16(8-12)27-11-15(25)10-24/h1-9,15,24-25H,10-11,21H2/t15-/m0/s1 | | Definition date: | 2005-10-24 | | Last modified: | 2011-06-04 | | Identifier: | [5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl](3-{[(2S)-2,3-dihydroxypropyl]oxy}phenyl)methanone |
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 | | S55 | | Name: | METHYL (2S,3R,4S)-3-ETHYL-2-(BETA-D-GLUCOPYRANOSYLOXY)-4-[(1S)-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLIN-1-YLMETHYL]-3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLATE | | Formula: | C27 H36 N2 O9 | | SMILES: | O=C(OC)C2=COC(OC1OC(C(O)C(O)C1O)CO)C(CC)C2CC5c4nc3ccccc3c4CCN5 | | InChi: | InChI=1S/C27H36N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h4-7,12-13,16,19-20,22-24,26-33H,3,8-11H2,1-2H3/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1 | | Definition date: | 2007-01-26 | | Last modified: | 2011-06-04 | | Identifier: | methyl (2S,3R,4S)-3-ethyl-2-(beta-D-glucopyranosyloxy)-4-[(1S)-2,3,4,9-tetrahydro-1H-beta-carbolin-1-ylmethyl]-3,4-dihydro-2H-pyran-5-carboxylate |
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 | | Z27 | | Name: | 2-chloro-N-{3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl}-4-(trifluoromethyl)benzenesulfonamide | | Formula: | C20 H10 Cl3 F3 N2 O2 S3 | | SMILES: | FC(F)(F)c1ccc(c(Cl)c1)S(=O)(=O)Nc4ccc(Sc2nc3cc(Cl)ccc3s2)c(Cl)c4 | | InChi: | InChI=1S/C20H10Cl3F3N2O2S3/c21-11-2-4-17-15(8-11)27-19(32-17)31-16-5-3-12(9-13(16)22)28-33(29,30)18-6-1-10(7-14(18)23)20(24,25)26/h1-9,28H | | Definition date: | 2009-10-20 | | Last modified: | 2011-06-04 | | Identifier: | 2-chloro-N-{3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl}-4-(trifluoromethyl)benzenesulfonamide |
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 | | SYR | | Name: | SYRINGATE | | Formula: | C10 H12 O5 | | SMILES: | O=C(OC)c1cc(OC)c(O)c(OC)c1 | | InChi: | InChI=1S/C10H12O5/c1-13-7-4-6(10(12)15-3)5-8(14-2)9(7)11/h4-5,11H,1-3H3 | | Definition date: | 2004-10-30 | | Last modified: | 2011-06-04 | | Identifier: | methyl 4-hydroxy-3,5-dimethoxybenzoate |
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 | | S58 | | Name: | 1-PHENYLSULFONAMIDE-3-TRIFLUOROMETHYL-5-PARABROMOPHENYLPYRAZOLE | | Formula: | C16 H11 Br F3 N3 O2 S | | SMILES: | O=S(=O)(c3ccc(n1nc(cc1c2ccc(Br)cc2)C(F)(F)F)cc3)N | | InChi: | InChI=1S/C16H11BrF3N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25) | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 4-[5-(4-bromophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide |
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 | | OX1 | | Name: | [2'-CARBOXYLETHYL]-10-METHYL-ANTHRACENE ENDOPEROXIDE | | Formula: | C18 H16 O4 | | SMILES: | O=C(O)CCC24OOC(c1ccccc12)(c3c4cccc3)C | | InChi: | InChI=1S/C18H16O4/c1-17-12-6-2-4-8-14(12)18(22-21-17,11-10-16(19)20)15-9-5-3-7-13(15)17/h2-9H,10-11H2,1H3,(H,19,20)/t17-,18+ | | Definition date: | 2002-06-17 | | Last modified: | 2011-06-04 | | Identifier: | 3-(10-methyl-9,10-epidioxyanthracen-9(10H)-yl)propanoic acid |
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 | | BXB | | Name: | N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide | | Formula: | C15 H11 Cl2 N O3 | | SMILES: | Clc1cccc(Cl)c1C(=O)NCc2ccc3OCOc3c2 | | InChi: | InChI=1S/C15H11Cl2NO3/c16-10-2-1-3-11(17)14(10)15(19)18-7-9-4-5-12-13(6-9)21-8-20-12/h1-6H,7-8H2,(H,18,19) | | Definition date: | 2009-08-13 | | Last modified: | 2011-06-04 | | Identifier: | N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide |
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 | | SYY | | Name: | methyl 3-[(thiophen-2-ylacetyl)amino]thiophene-2-carboxylate | | Formula: | C12 H11 N O3 S2 | | SMILES: | O=C(Nc1c(scc1)C(=O)OC)Cc2sccc2 | | InChi: | InChI=1S/C12H11NO3S2/c1-16-12(15)11-9(4-6-18-11)13-10(14)7-8-3-2-5-17-8/h2-6H,7H2,1H3,(H,13,14) | | Definition date: | 2010-09-23 | | Last modified: | 2011-06-04 | | Identifier: | methyl 3-[(thiophen-2-ylacetyl)amino]thiophene-2-carboxylate |
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 | | AQC | | Name: | 9,10-dioxo-9,10-dihydroanthracene-2-carboxamide | | Formula: | C15 H9 N O3 | | SMILES: | O=C(N)c3ccc2C(=O)c1c(cccc1)C(=O)c2c3 | | InChi: | InChI=1S/C15H9NO3/c16-15(19)8-5-6-11-12(7-8)14(18)10-4-2-1-3-9(10)13(11)17/h1-7H,(H2,16,19) | | Definition date: | 2009-06-16 | | Last modified: | 2011-06-04 | | Identifier: | 9,10-dioxo-9,10-dihydroanthracene-2-carboxamide |
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 | | XNC | | Name: | (11S)-11-[4-(benzyloxy)-2-fluorophenyl]-3,3-dimethyl-10-[(6-methylpyridin-2-yl)carbonyl]-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide | | Formula: | C34 H32 F N3 O5 S | | SMILES: | Fc2cc(OCc1ccccc1)ccc2C5C6=C(Nc3c(O)cccc3N5C(=O)c4nc(ccc4)C)CC(CS6(=O)=O)(C)C | | InChi: | InChI=1S/C34H32FN3O5S/c1-21-9-7-12-26(36-21)33(40)38-28-13-8-14-29(39)30(28)37-27-18-34(2,3)20-44(41,42)32(27)31(38)24-16-15-23(17-25(24)35)43-19-22-10-5-4-6-11-22/h4-17,31,37,39H,18-20H2,1-3H3/t31-/m0/s1 | | Definition date: | 2009-03-23 | | Last modified: | 2011-06-04 | | Identifier: | (11S)-11-[4-(benzyloxy)-2-fluorophenyl]-3,3-dimethyl-10-[(6-methylpyridin-2-yl)carbonyl]-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide |
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 | | XND | | Name: | (11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one | | Formula: | C23 H22 Cl2 N2 O3 | | SMILES: | Clc1ccc(c(Cl)c1)C3C4=C(Nc2c(cccc2O)N3C(=O)C)CC(CC4=O)(C)C | | InChi: | InChI=1S/C23H22Cl2N2O3/c1-12(28)27-17-5-4-6-18(29)21(17)26-16-10-23(2,3)11-19(30)20(16)22(27)14-8-7-13(24)9-15(14)25/h4-9,22,26,29H,10-11H2,1-3H3/t22-/m0/s1 | | Definition date: | 2009-04-21 | | Last modified: | 2011-06-04 | | Identifier: | (11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one |
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 | | PQQ | | Name: | PYRROLOQUINOLINE QUINONE | | Formula: | C14 H6 N2 O8 | | SMILES: | O=C(O)c1c3c(nc(C(=O)O)c1)C(=O)C(=O)c2cc(C(=O)O)nc23 | | InChi: | InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24) | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 4,5-dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid |
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 | | UKW | | Name: | 4-ethynyl-N-[(1S,2R)-2-hydroxy-1-(oxocarbamoyl)propyl]benzamide | | Formula: | C13 H12 N2 O4 | | SMILES: | O=C(NC(C(=O)N=O)C(O)C)c1ccc(C#C)cc1 | | InChi: | InChI=1S/C13H12N2O4/c1-3-9-4-6-10(7-5-9)12(17)14-11(8(2)16)13(18)15-19/h1,4-8,11,16H,2H3,(H,14,17)/t8-,11+/m1/s1 | | Definition date: | 2010-10-14 | | Last modified: | 2011-06-04 | | Identifier: | 4-ethynyl-N-[(2S,3R)-3-hydroxy-1-nitroso-1-oxobutan-2-yl]benzamide |
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 | | XNI | | Name: | (11S)-10-acetyl-11-[4-(benzyloxy)-3-chlorophenyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one | | Formula: | C30 H29 Cl N2 O3 | | SMILES: | Clc2c(OCc1ccccc1)ccc(c2)C4C5=C(Nc3ccccc3N4C(=O)C)CC(CC5=O)(C)C | | InChi: | InChI=1S/C30H29ClN2O3/c1-19(34)33-25-12-8-7-11-23(25)32-24-16-30(2,3)17-26(35)28(24)29(33)21-13-14-27(22(31)15-21)36-18-20-9-5-4-6-10-20/h4-15,29,32H,16-18H2,1-3H3/t29-/m0/s1 | | Definition date: | 2008-04-13 | | Last modified: | 2011-06-04 | | Identifier: | (11S)-10-acetyl-11-[4-(benzyloxy)-3-chlorophenyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one |
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 | | J72 | | Name: | (3E)-5-fluoro-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1H-indole-2,3-dione 3-oxime | | Formula: | C17 H12 F2 N2 O4 | | SMILES: | Fc1cc2c(cc1)N(C(=O)C/2=NO)Cc4cc(F)cc3c4OCOC3 | | InChi: | InChI=1S/C17H12F2N2O4/c18-11-1-2-14-13(5-11)15(20-23)17(22)21(14)6-9-3-12(19)4-10-7-24-8-25-16(9)10/h1-5,23H,6-8H2/b20-15+ | | Definition date: | 2009-02-16 | | Last modified: | 2011-06-04 | | Identifier: | (3E)-5-fluoro-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1H-indole-2,3-dione 3-oxime |
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 | | OXG | | Name: | 8-OXOGUANINE | | Formula: | C5 H3 N5 O2 | | SMILES: | O=C1C2=NC(=O)N=C2N=C(N1)N | | InChi: | InChI=1S/C5H3N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H3,6,8,9,10,11,12) | | Definition date: | 2001-01-10 | | Last modified: | 2011-06-04 | | Identifier: | 2-amino-1H-purine-6,8-dione |
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 | | AQO | | Name: | 2-AMINOQUINAZOLIN-4(3H)-ONE | | Formula: | C8 H7 N3 O | | SMILES: | O=C1c2c(N=C(N1)N)cccc2 | | InChi: | InChI=1S/C8H7N3O/c9-8-10-6-4-2-1-3-5(6)7(12)11-8/h1-4H,(H3,9,10,11,12) | | Definition date: | 2004-01-15 | | Last modified: | 2011-06-04 | | Identifier: | 2-aminoquinazolin-4(3H)-one |
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