 | | KNC | | Name: | KANAMYCIN C | | Formula: | C18 H36 N4 O11 | | SMILES: | O(C2C(O)C(OC1OC(CO)C(O)C(O)C1N)C(N)CC2N)C3OC(C(O)C(N)C3O)CO | | InChi: | InChI=1S/C18H36N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 | | Definition date: | 2008-03-20 | | Last modified: | 2011-06-04 | | Identifier: | (1R,2S,3S,4R,6S)-4,6-diamino-3-[(3-amino-3-deoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside |
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 | | 839 | | Name: | 3-(9-HYDROXY-1,3-DIOXO-4-PHENYL-2,3-DIHYDROPYRROLO[3,4-C]CARBAZOL-6(1H)-YL)PROPANOIC ACID | | Formula: | C23 H16 N2 O5 | | SMILES: | O=C5c4c2c1cc(O)ccc1n(c2cc(c3ccccc3)c4C(=O)N5)CCC(=O)O | | InChi: | InChI=1S/C23H16N2O5/c26-13-6-7-16-15(10-13)19-17(25(16)9-8-18(27)28)11-14(12-4-2-1-3-5-12)20-21(19)23(30)24-22(20)29/h1-7,10-11,26H,8-9H2,(H,27,28)(H,24,29,30) | | Definition date: | 2006-10-09 | | Last modified: | 2011-06-04 | | Identifier: | 3-(9-hydroxy-1,3-dioxo-4-phenyl-2,3-dihydropyrrolo[3,4-c]carbazol-6(1H)-yl)propanoic acid |
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 | | SFB | | Name: | (2S,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-N-[[(2S,3S,4R,5R)-5-(2,4-DIOXOPYRIMIDIN-1-YL)-4-HYDROXY-2-(HYDROXYMETHYL)OXOLAN-3-YL]METHYLSULFONYL]-3,4-DIHYDROXY-OXOLANE-2-CARBOXAMIDE | | Formula: | C20 H28 N8 O11 S | | SMILES: | O=C(NS(=O)(=O)CC2C(OC(N1C(=O)NC(=O)C=C1)C2O)CO)C5OC(n3c4ncnc(N)c4nc3)C(O)C5O | | InChi: | InChI=1S/C20H24N8O11S/c21-15-10-16(23-5-22-15)28(6-24-10)19-13(33)12(32)14(39-19)17(34)26-40(36,37)4-7-8(3-29)38-18(11(7)31)27-2-1-9(30)25-20(27)35/h1-2,5-8,11-14,18-19,29,31-33H,3-4H2,(H,26,34)(H2,21,22,23)(H,25,30,35)/t7-,8-,11-,12+,13-,14+,18-,19-/m1/s1 | | Definition date: | 2010-08-16 | | Last modified: | 2011-06-04 | | Identifier: | (2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-({[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]methyl}sulfonyl)-3,4-dihydroxytetrahydrofuran-2-carboxamide (non-preferred name) |
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 | | N3P | | Name: | N-(4-CHLOROPHENYL)-3-(PHOSPHONOOXY)NAPHTHALENE-2-CARBOXAMIDE | | Formula: | C17 H13 Cl N O5 P | | SMILES: | Clc3ccc(NC(=O)c2cc1ccccc1cc2OP(=O)(O)O)cc3 | | InChi: | InChI=1S/C17H13ClNO5P/c18-13-5-7-14(8-6-13)19-17(20)15-9-11-3-1-2-4-12(11)10-16(15)24-25(21,22)23/h1-10H,(H,19,20)(H2,21,22,23) | | Definition date: | 2007-02-22 | | Last modified: | 2011-06-04 | | Identifier: | 3-[(4-chlorophenyl)carbamoyl]naphthalen-2-yl dihydrogen phosphate |
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 | | RMN | | Name: | (R)-MANDELIC ACID | | Formula: | C8 H8 O3 | | SMILES: | O=C(O)C(O)c1ccccc1 | | InChi: | InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | (2R)-hydroxy(phenyl)ethanoic acid |
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 | | RMP | | Name: | 2'-DEOXY-ADENOSINE-5'-RP-MONOMETHYLPHOSPHONATE | | Formula: | C11 H16 N5 O5 P | | SMILES: | O=P(O)(OCC3OC(n2cnc1c(ncnc12)N)CC3O)C | | InChi: | InChI=1S/C11H16N5O5P/c1-22(18,19)20-3-7-6(17)2-8(21-7)16-5-15-9-10(12)13-4-14-11(9)16/h4-8,17H,2-3H2,1H3,(H,18,19)(H2,12,13,14)/t6-,7+,8+/m0/s1 | | Definition date: | 2001-10-09 | | Last modified: | 2011-06-04 | | Identifier: | 2'-deoxy-5'-O-[(S)-hydroxy(methyl)phosphoryl]adenosine |
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 | | OTA | | Name: | 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID | | Formula: | C10 H10 N2 O5 S | | SMILES: | O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2 | | InChi: | InChI=1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17) | | Definition date: | 2000-04-18 | | Last modified: | 2011-06-04 | | Identifier: | 2-[(carboxycarbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid |
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 | | R | | Name: | 2'-DEOXY-N6-(R)STYRENE OXIDE ADENOSINE MONOPHOSPHATE | | Formula: | C18 H22 N5 O7 P | | SMILES: | O=P(O)(O)OCC4OC(n2cnc1c(ncnc12)NC(c3ccccc3)CO)CC4O | | InChi: | InChI=1S/C18H22N5O7P/c24-7-12(11-4-2-1-3-5-11)22-17-16-18(20-9-19-17)23(10-21-16)15-6-13(25)14(30-15)8-29-31(26,27)28/h1-5,9-10,12-15,24-25H,6-8H2,(H,19,20,22)(H2,26,27,28)/t12-,13-,14+,15+/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 2'-deoxy-N-[(1R)-2-hydroxy-1-phenylethyl]adenosine 5'-(dihydrogen phosphate) |
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 | | OTK | | Name: | (3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-2-oxododecahydroazuleno[4,5-b]furan-8-yl (2Z)-2-methylbut-2-enoate | | Formula: | C26 H38 O10 | | SMILES: | O=C3OC2C1C(C)C(OC(=O)C(=C/C)C)CC1C(OC(=O)C)(CC(OC(=O)CCC)C2(O)C3(O)C)C | | InChi: | InChI=1S/C26H38O10/c1-8-10-19(28)34-18-12-24(6,36-15(5)27)16-11-17(33-22(29)13(3)9-2)14(4)20(16)21-26(18,32)25(7,31)23(30)35-21/h9,14,16-18,20-21,31-32H,8,10-12H2,1-7H3/b13-9-/t14-,16-,17+,18-,20+,21-,24-,25+,26+/m0/s1 | | Definition date: | 2010-06-08 | | Last modified: | 2011-06-04 | | Identifier: | (3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-2-oxododecahydroazuleno[4,5-b]furan-8-yl (2Z)-2-methylbut-2-enoate |
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 | | N4D | | Name: | N,4-dimethyl-3-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide | | Formula: | C20 H18 N6 O | | SMILES: | O=C(NC)c1cc(c(cc1)C)Nc2ncnc3c2cnn3c4ccccc4 | | InChi: | InChI=1S/C20H18N6O/c1-13-8-9-14(20(27)21-2)10-17(13)25-18-16-11-24-26(19(16)23-12-22-18)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,21,27)(H,22,23,25) | | Definition date: | 2008-03-16 | | Last modified: | 2011-06-04 | | Identifier: | N,4-dimethyl-3-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide |
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 | | 842 | | Name: | N-[(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-({1-[3-(1H-pyrazol-1-yl)phenyl]cyclohexyl}amino)propyl]acetamide | | Formula: | C27 H32 F2 N4 O2 | | SMILES: | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)CNC4(c2cccc(c2)n3nccc3)CCCCC4 | | InChi: | InChI=1S/C27H32F2N4O2/c1-19(34)32-25(15-20-13-22(28)17-23(29)14-20)26(35)18-30-27(9-3-2-4-10-27)21-7-5-8-24(16-21)33-12-6-11-31-33/h5-8,11-14,16-17,25-26,30,35H,2-4,9-10,15,18H2,1H3,(H,32,34)/t25-,26+/m0/s1 | | Definition date: | 2010-06-07 | | Last modified: | 2011-06-04 | | Identifier: | N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-({1-[3-(1H-pyrazol-1-yl)phenyl]cyclohexyl}amino)butan-2-yl]acetamide |
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 | | KOJ | | Name: | 5-HYDROXY-2-(HYDROXYMETHYL)-4H-PYRAN-4-ONE | | Formula: | C6 H6 O4 | | SMILES: | O=C1C=C(OC=C1O)CO | | InChi: | InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2 | | Definition date: | 2001-11-23 | | Last modified: | 2011-06-04 | | Identifier: | 5-hydroxy-2-(hydroxymethyl)-4H-pyran-4-one |
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 | | RN8 | | Name: | 3,3'-benzene-1,4-diylbis(4-cyano-5-ethylthiophene-2-carboxylic acid) | | Formula: | C22 H16 N2 O4 S2 | | SMILES: | N#Cc1c(c(sc1CC)C(=O)O)c3ccc(c2c(C#N)c(sc2C(=O)O)CC)cc3 | | InChi: | InChI=1S/C22H16N2O4S2/c1-3-15-13(9-23)17(19(29-15)21(25)26)11-5-7-12(8-6-11)18-14(10-24)16(4-2)30-20(18)22(27)28/h5-8H,3-4H2,1-2H3,(H,25,26)(H,27,28) | | Definition date: | 2011-04-26 | | Last modified: | 2011-06-04 | | Identifier: | 3,3'-benzene-1,4-diylbis(4-cyano-5-ethylthiophene-2-carboxylic acid) |
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 | | QUD | | Name: | 2-AMINO-3-{(1R)-1-CYCLOHEXYL-2-[(CYCLOHEXYLCARBONYL)AMINO]ETHYL}-6-PHENOXYQUINAZOLIN-3-IUM | | Formula: | C29 H37 N4 O2 | | SMILES: | O=C(NCC([n+]2cc3cc(Oc1ccccc1)ccc3nc2N)C4CCCCC4)C5CCCCC5 | | InChi: | InChI=1S/C29H36N4O2/c30-29-32-26-17-16-25(35-24-14-8-3-9-15-24)18-23(26)20-33(29)27(21-10-4-1-5-11-21)19-31-28(34)22-12-6-2-7-13-22/h3,8-9,14-18,20-22,27,30H,1-2,4-7,10-13,19H2,(H,31,34)/p+1/t27-/m0/s1 | | Definition date: | 2009-05-28 | | Last modified: | 2011-06-04 | | Identifier: | 2-amino-3-{(1R)-1-cyclohexyl-2-[(cyclohexylcarbonyl)amino]ethyl}-6-phenoxyquinazolin-3-ium |
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 | | 848 | | Name: | 2-(pyridin-3-ylmethoxy)aniline | | Formula: | C12 H12 N2 O | | SMILES: | O(c1ccccc1N)Cc2cccnc2 | | InChi: | InChI=1S/C12H12N2O/c13-11-5-1-2-6-12(11)15-9-10-4-3-7-14-8-10/h1-8H,9,13H2 | | Definition date: | 2009-01-20 | | Last modified: | 2011-06-04 | | Identifier: | 2-(pyridin-3-ylmethoxy)aniline |
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 | | 849 | | Name: | 2-{4-[3-FLUORO-2-(2-METHOXYPHENYL)-1H-INDOL-5-YL] PIPERIDIN-1-YL}-N-METHYLETHANAMINE | | Formula: | C23 H28 F N3 O | | SMILES: | CNCCN1CCC(CC1)c2ccc3[nH]c(c(F)c3c2)c4ccccc4OC | | InChi: | InChI=1S/C23H28FN3O/c1-25-11-14-27-12-9-16(10-13-27)17-7-8-20-19(15-17)22(24)23(26-20)18-5-3-4-6-21(18)28-2/h3-8,15-16,25-26H,9-14H2,1-2H3 | | Definition date: | 2010-12-10 | | Last modified: | 2011-06-04 | | Identifier: | 2-[4-[3-fluoro-2-(2-methoxyphenyl)-1H-indol-5-yl]piperidin-1-yl]-N-methyl-ethanamine |
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 | | QUI | | Name: | 2-CARBOXYQUINOXALINE | | Formula: | C9 H6 N2 O2 | | SMILES: | O=C(O)c1nc2ccccc2nc1 | | InChi: | InChI=1S/C9H6N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H,12,13) | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | quinoxaline-2-carboxylic acid |
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 | | N4T | | Name: | (1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2-PHENYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINE | | Formula: | C21 H20 F2 N2 O | | SMILES: | O=C(N2CC(=CC2c1ccccc1)c3cc(F)ccc3F)C(N)C4CC4 | | InChi: | InChI=1S/C21H20F2N2O/c22-16-8-9-18(23)17(11-16)15-10-19(13-4-2-1-3-5-13)25(12-15)21(26)20(24)14-6-7-14/h1-5,8-11,14,19-20H,6-7,12,24H2/t19-,20-/m0/s1 | | Definition date: | 2006-01-17 | | Last modified: | 2011-06-04 | | Identifier: | (1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl]-2-oxoethanamine |
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 | | QUO | | Name: | 2-AMINO-7-DEAZA-(2'',3''-DIHYDROXY-CYCLOPENTYLAMINO)-GUANOSINE-5'-MONOPHOSPHATE | | Formula: | C17 H26 N5 O10 P | | SMILES: | O=C1c2c(N=C(N)N1)n(cc2CNC3CCC(O)C3O)C4OC(C(O)C4O)COP(=O)(O)O | | InChi: | InChI=1S/C17H26N5O10P/c18-17-20-14-10(15(27)21-17)6(3-19-7-1-2-8(23)11(7)24)4-22(14)16-13(26)12(25)9(32-16)5-31-33(28,29)30/h4,7-9,11-13,16,19,23-26H,1-3,5H2,(H2,28,29,30)(H3,18,20,21,27)/t7-,8-,9-,11+,12-,13-,16-/m1/s1 | | Definition date: | 1999-07-20 | | Last modified: | 2011-06-04 | | Identifier: | 2-amino-5-({[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino}methyl)-7-(5-O-phosphono-beta-D-ribofuranosyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one |
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 | | SGI | | Name: | 3-(4-hydroxyphenyl)propanamide | | Formula: | C9 H11 N O2 | | SMILES: | O=C(N)CCc1ccc(O)cc1 | | InChi: | InChI=1S/C9H11NO2/c10-9(12)6-3-7-1-4-8(11)5-2-7/h1-2,4-5,11H,3,6H2,(H2,10,12) | | Definition date: | 2007-09-19 | | Last modified: | 2011-06-04 | | Identifier: | 3-(4-hydroxyphenyl)propanamide |
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 | | RNN | | Name: | N,N'-(benzene-1,4-diyldiethane-2,1-diyl)dipropane-2-sulfonamide | | Formula: | C16 H28 N2 O4 S2 | | SMILES: | O=S(=O)(NCCc1ccc(cc1)CCNS(=O)(=O)C(C)C)C(C)C | | InChi: | InChI=1S/C16H28N2O4S2/c1-13(2)23(19,20)17-11-9-15-5-7-16(8-6-15)10-12-18-24(21,22)14(3)4/h5-8,13-14,17-18H,9-12H2,1-4H3 | | Definition date: | 2011-04-26 | | Last modified: | 2011-06-04 | | Identifier: | N,N'-(benzene-1,4-diyldiethane-2,1-diyl)dipropane-2-sulfonamide |
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 | | RA2 | | Name: | 1-[4-CARBOXY-2-(3-PENTYLAMINO)PHENYL]-5,5'-DI(HYDROXYMETHYL)PYRROLIDIN-2-ONE | | Formula: | C18 H26 N2 O5 | | SMILES: | O=C(O)c1cc(c(cc1)N2C(=O)CCC2(CO)CO)NC(CC)CC | | InChi: | InChI=1S/C18H26N2O5/c1-3-13(4-2)19-14-9-12(17(24)25)5-6-15(14)20-16(23)7-8-18(20,10-21)11-22/h5-6,9,13,19,21-22H,3-4,7-8,10-11H2,1-2H3,(H,24,25) | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(1-ethylpropyl)amino]benzoic acid |
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 | | SGP | | Name: | GUANOSINE-2',3'-CYCLOPHOSPHOROTHIOATE | | Formula: | C10 H12 N5 O6 P S | | SMILES: | S=P1(OC2C(OC(C2O1)CO)n3c4N=C(N)NC(=O)c4nc3)O | | InChi: | InChI=1S/C10H12N5O6PS/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)19-9)20-22(18,23)21-6/h2-3,5-6,9,16H,1H2,(H,18,23)(H3,11,13,14,17)/t3-,5-,6-,9-,22+/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 2-amino-9-[(2S,3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-sulfidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-1,9-dihydro-6H-purin-6-one |
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 | | SGR | | Name: | O-[(R)-AMINO(METHOXY)PHOSPHORYL]-L-SERINE | | Formula: | C4 H11 N2 O5 P | | SMILES: | O=P(OC)(OCC(N)C(=O)O)N | | InChi: | InChI=1S/C4H11N2O5P/c1-10-12(6,9)11-2-3(5)4(7)8/h3H,2,5H2,1H3,(H2,6,9)(H,7,8)/t3-,12+/m0/s1 | | Definition date: | 2007-02-13 | | Last modified: | 2011-06-04 | | Identifier: | O-[(R)-amino(methoxy)phosphoryl]-L-serine |
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 | | QUZ | | Name: | quinazoline | | Formula: | C8 H6 N2 | | SMILES: | n2c1c(cccc1)cnc2 | | InChi: | InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H | | Definition date: | 2010-06-08 | | Last modified: | 2011-06-04 | | Identifier: | quinazoline |
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