 | | 04C | | Name: | 1,2,4-trideoxy-4-methyl-2-{[N-(morpholin-4-ylacetyl)-L-alanyl-O-methyl-L-tyrosyl]amino}-1-phenyl-D-xylitol | | Formula: | C31 H44 N4 O7 | | SMILES: | O=C(NC(C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(C)CO)Cc2ccc(OC)cc2)C)CN3CCOCC3 | | InChi: | InChI=1S/C31H44N4O7/c1-21(20-36)29(38)26(17-23-7-5-4-6-8-23)33-31(40)27(18-24-9-11-25(41-3)12-10-24)34-30(39)22(2)32-28(37)19-35-13-15-42-16-14-35/h4-12,21-22,26-27,29,36,38H,13-20H2,1-3H3,(H,32,37)(H,33,40)(H,34,39)/t21-,22+,26+,27+,29+/m1/s1 | | Definition date: | 2011-12-29 | | Last modified: | 2012-02-24 | | Identifier: | 1,2,4-trideoxy-4-methyl-2-{[N-(morpholin-4-ylacetyl)-L-alanyl-O-methyl-L-tyrosyl]amino}-1-phenyl-D-xylitol |
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 | | K91 | | Name: | 4-chloro-2-[(5-chloroquinolin-8-yl)oxy]phenol | | Formula: | C15 H9 Cl2 N O2 | | SMILES: | Clc3cc(Oc1ccc(Cl)c2cccnc12)c(O)cc3 | | InChi: | InChI=1S/C15H9Cl2NO2/c16-9-3-5-12(19)14(8-9)20-13-6-4-11(17)10-2-1-7-18-15(10)13/h1-8,19H | | Definition date: | 2011-05-30 | | Last modified: | 2012-02-24 | | Identifier: | 4-chloro-2-[(5-chloroquinolin-8-yl)oxy]phenol |
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 | | S21 | | Name: | 4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione | | Formula: | C10 H6 F3 N O4 | | SMILES: | O=[N+]([O-])c1ccc(C(=O)CC(=O)C(F)(F)F)cc1 | | InChi: | InChI=1S/C10H6F3NO4/c11-10(12,13)9(16)5-8(15)6-1-3-7(4-2-6)14(17)18/h1-4H,5H2 | | Definition date: | 2010-04-30 | | Last modified: | 2012-02-24 | | Identifier: | 4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione |
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 | | KM0 | | Name: | 8-(benzyloxy)-5-chloroquinoline | | Formula: | C16 H12 Cl N O | | SMILES: | Clc2ccc(OCc1ccccc1)c3ncccc23 | | InChi: | InChI=1S/C16H12ClNO/c17-14-8-9-15(16-13(14)7-4-10-18-16)19-11-12-5-2-1-3-6-12/h1-10H,11H2 | | Definition date: | 2010-04-30 | | Last modified: | 2012-02-24 | | Identifier: | 8-(benzyloxy)-5-chloroquinoline |
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 | | KM1 | | Name: | 5-chloro-8-[(3-chlorobenzyl)oxy]quinoline | | Formula: | C16 H11 Cl2 N O | | SMILES: | Clc1cccc(c1)COc2ccc(Cl)c3cccnc23 | | InChi: | InChI=1S/C16H11Cl2NO/c17-12-4-1-3-11(9-12)10-20-15-7-6-14(18)13-5-2-8-19-16(13)15/h1-9H,10H2 | | Definition date: | 2010-04-30 | | Last modified: | 2012-02-24 | | Identifier: | 5-chloro-8-[(3-chlorobenzyl)oxy]quinoline |
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 | | 0LH | | Name: | 2-(1H-indol-1-yl)ethanamine | | Formula: | C10 H12 N2 | | SMILES: | c1cccc2c1ccn2CCN | | InChi: | InChI=1S/C10H12N2/c11-6-8-12-7-5-9-3-1-2-4-10(9)12/h1-5,7H,6,8,11H2 | | Definition date: | 2012-02-16 | | Last modified: | 2012-02-24 | | Identifier: | 2-(1H-indol-1-yl)ethanamine |
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 | | RCS | | Name: | triscarbonyl-cyclopentadienyl-carboxy-4-aminomethylbenzene-sulfonamide rhenium(I) | | Formula: | C16 H13 N2 O6 Re S | | SMILES: | N[S](=O)(=O)c1ccc(CNC(=O)C23[Re]|4|5|6(|[C-]#[O+])(|[C-]#[O+])(|[C-]#[O+])|C(=C2|4)C|5=C3|6)cc1 | | InChi: | InChI=1S/C13H13N2O3S.3CO.Re/c14-19(17,18)12-7-5-10(6-8-12)9-15-13(16)11-3-1-2-4-11 | | Definition date: | 2011-04-26 | | Last modified: | 2012-02-24 |
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 | | V1A | | Name: | S-(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-imidazol-4-yl) methanesulfonothioate | | Formula: | C8 H15 N2 O3 S2 | | SMILES: | ON1C(C(SS(=O)(=O)C)=NC1(C)C)(C)C | | InChi: | InChI=1S/C8H16N2O3S2/c1-7(2)6(14-15(5,12)13)9-8(3,4)10(7)11/h11H,1-5H3 | | Definition date: | 2009-11-09 | | Last modified: | 2012-02-21 | | Identifier: | S-(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-imidazol-4-yl) methanesulfonothioate |
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 | | R1F | | Name: | S-[(1-oxyl-2,2,5,5-tetramethyl-4-phenyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate | | Formula: | C16 H22 N O3 S2 | | SMILES: | ON1C(C(=C(CSS(=O)(=O)C)C1(C)C)c2ccccc2)(C)C | | InChi: | InChI=1S/C16H23NO3S2/c1-15(2)13(11-21-22(5,19)20)14(16(3,4)17(15)18)12-9-7-6-8-10-12/h6-10,18H,11H2,1-5H3 | | Definition date: | 2005-06-03 | | Last modified: | 2012-02-21 | | Identifier: | S-[(1-hydroxy-2,2,5,5-tetramethyl-4-phenyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate |
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 | | R7A | | Name: | S-[(4-bromo-1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate | | Formula: | C10 H17 Br N O3 S2 | | SMILES: | BrC1=C(C(N(O)C1(C)C)(C)C)CSS(=O)(=O)C | | InChi: | InChI=1S/C10H18BrNO3S2/c1-9(2)7(6-16-17(5,14)15)8(11)10(3,4)12(9)13/h13H,6H2,1-5H3 | | Definition date: | 2005-07-19 | | Last modified: | 2012-02-21 | | Identifier: | S-[(4-bromo-1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate |
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 | | HN0 | | Name: | 2'-deoxy-N-[(2S,3S,5R)-5-hydroxy-2-pentyltetrahydrofuran-3-yl]guanosine 5'-(dihydrogen phosphate) | | Formula: | C19 H30 N5 O9 P | | SMILES: | O=P(O)(O)OCC4OC(n1c2N=C(NC(=O)c2nc1)NC3C(OC(O)C3)CCCCC)CC4O | | InChi: | InChI=1S/C19H30N5O9P/c1-2-3-4-5-12-10(6-15(26)33-12)21-19-22-17-16(18(27)23-19)20-9-24(17)14-7-11(25)13(32-14)8-31-34(28,29)30/h9-15,25-26H,2-8H2,1H3,(H2,28,29,30)(H2,21,22,23,27)/t10-,11-,12-,13+,14+,15+/m0/s1 | | Definition date: | 2011-08-15 | | Last modified: | 2012-02-20 | | Identifier: | 2'-deoxy-N-[(2S,3S,5R)-5-hydroxy-2-pentyltetrahydrofuran-3-yl]guanosine 5'-(dihydrogen phosphate) |
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 | | WYQ | | Name: | propan-2-yl {[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonyl}carbamate | | Formula: | C21 H27 N5 O6 S | | SMILES: | O=C(OC(C)C)NS(=O)(=O)c3cc(C1=Nc2c(C(=O)N1)n(nc2CCC)C)c(OCC)cc3 | | InChi: | InChI=1S/C21H27N5O6S/c1-6-8-15-17-18(26(5)24-15)20(27)23-19(22-17)14-11-13(9-10-16(14)31-7-2)33(29,30)25-21(28)32-12(3)4/h9-12H,6-8H2,1-5H3,(H,25,28)(H,22,23,27) | | Definition date: | 2012-01-06 | | Last modified: | 2012-02-17 | | Identifier: | propan-2-yl {[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonyl}carbamate |
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 | | S05 | | Name: | 3,4-dihydroquinolin-1(2H)-yl[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone | | Formula: | C18 H22 N4 O | | SMILES: | O=C(N2c1ccccc1CCC2)N4CCC(c3cncn3)CC4 | | InChi: | InChI=1S/C18H22N4O/c23-18(22-9-3-5-15-4-1-2-6-17(15)22)21-10-7-14(8-11-21)16-12-19-13-20-16/h1-2,4,6,12-14H,3,5,7-11H2,(H,19,20) | | Definition date: | 2011-02-18 | | Last modified: | 2012-02-17 | | Identifier: | 3,4-dihydroquinolin-1(2H)-yl[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone |
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 | | NK7 | | Name: | 4-{[4-(trifluoromethyl)benzyl][(3S,4S)-4-{[4-(trifluoromethyl)benzyl]amino}pyrrolidin-3-yl]sulfamoyl}benzamide | | Formula: | C27 H26 F6 N4 O3 S | | SMILES: | O=S(=O)(N(C2C(NCc1ccc(cc1)C(F)(F)F)CNC2)Cc3ccc(cc3)C(F)(F)F)c4ccc(C(=O)N)cc4 | | InChi: | InChI=1S/C27H26F6N4O3S/c28-26(29,30)20-7-1-17(2-8-20)13-36-23-14-35-15-24(23)37(16-18-3-9-21(10-4-18)27(31,32)33)41(39,40)22-11-5-19(6-12-22)25(34)38/h1-12,23-24,35-36H,13-16H2,(H2,34,38)/t23-,24-/m0/s1 | | Definition date: | 2011-03-03 | | Last modified: | 2012-02-17 | | Identifier: | 4-{[4-(trifluoromethyl)benzyl][(3S,4S)-4-{[4-(trifluoromethyl)benzyl]amino}pyrrolidin-3-yl]sulfamoyl}benzamide |
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 | | NK8 | | Name: | 4-({(3S,4S)-4-[(4-carbamoylbenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide | | Formula: | C27 H28 F3 N5 O4 S | | SMILES: | O=S(=O)(N(C2C(NCc1ccc(C(=O)N)cc1)CNC2)Cc3ccc(cc3)C(F)(F)F)c4ccc(C(=O)N)cc4 | | InChi: | InChI=1S/C27H28F3N5O4S/c28-27(29,30)21-9-3-18(4-10-21)16-35(40(38,39)22-11-7-20(8-12-22)26(32)37)24-15-33-14-23(24)34-13-17-1-5-19(6-2-17)25(31)36/h1-12,23-24,33-34H,13-16H2,(H2,31,36)(H2,32,37)/t23-,24-/m0/s1 | | Definition date: | 2011-03-04 | | Last modified: | 2012-02-17 | | Identifier: | 4-({(3S,4S)-4-[(4-carbamoylbenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide |
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 | | NK9 | | Name: | 4-({(3S,4S)-4-[(3,5-dihydroxybenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide | | Formula: | C26 H27 F3 N4 O5 S | | SMILES: | O=S(=O)(N(C2C(NCc1cc(O)cc(O)c1)CNC2)Cc3ccc(cc3)C(F)(F)F)c4ccc(C(=O)N)cc4 | | InChi: | InChI=1S/C26H27F3N4O5S/c27-26(28,29)19-5-1-16(2-6-19)15-33(39(37,38)22-7-3-18(4-8-22)25(30)36)24-14-31-13-23(24)32-12-17-9-20(34)11-21(35)10-17/h1-11,23-24,31-32,34-35H,12-15H2,(H2,30,36)/t23-,24-/m0/s1 | | Definition date: | 2011-03-04 | | Last modified: | 2012-02-17 | | Identifier: | 4-({(3S,4S)-4-[(3,5-dihydroxybenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide |
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 | | 08L | | Name: | (2S,5S,8S,13S,16Z)-5-benzyl-2-(cyclohexylmethyl)-3,6,9,15,18-pentaoxo-8-{3-[(pyrazin-2-ylcarbonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxylic acid | | Formula: | C36 H46 N8 O8 | | SMILES: | O=C(O)C1NC(=O)C=CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC1)CCCNC(=O)c2nccnc2)Cc3ccccc3)CC4CCCCC4 | | InChi: | InChI=1S/C36H46N8O8/c45-30-13-14-31(46)42-27(20-23-8-3-1-4-9-23)34(49)44-28(21-24-10-5-2-6-11-24)35(50)43-25(32(47)40-17-15-26(41-30)36(51)52)12-7-16-39-33(48)29-22-37-18-19-38-29/h2,5-6,10-11,13-14,18-19,22-23,25-28H,1,3-4,7-9,12,15-17,20-21H2,(H,39,48)(H,40,47)(H,41,45)(H,42,46)(H,43,50)(H,44,49)(H,51,52)/b14-13-/t25-,26-,27-,28-/m0/s1 | | Definition date: | 2011-10-13 | | Last modified: | 2012-02-17 | | Identifier: | (2S,5S,8S,13S,16Z)-5-benzyl-2-(cyclohexylmethyl)-3,6,9,15,18-pentaoxo-8-{3-[(pyrazin-2-ylcarbonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxylic acid |
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 | | 08X | | Name: | (2S,5S,8S,13S,16Z)-5-(cyclohexylmethyl)-3,6,9,15,18-pentaoxo-2-(3-phenylprop-2-en-1-yl)-8-{3-[(pyrazin-2-ylcarbonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxamide | | Formula: | C38 H49 N9 O7 | | SMILES: | O=C1NC(C(=O)NC(C(=O)NCCC(C(=O)N)NC(=O)C=CC(=O)NC1CC=Cc2ccccc2)CCCNC(=O)c3nccnc3)CC4CCCCC4 | | InChi: | InChI=1S/C38H49N9O7/c39-34(50)27-18-20-43-35(51)28(15-8-19-42-36(52)31-24-40-21-22-41-31)46-38(54)30(23-26-11-5-2-6-12-26)47-37(53)29(45-33(49)17-16-32(48)44-27)14-7-13-25-9-3-1-4-10-25/h1,3-4,7,9-10,13,16-17,21-22,24,26-30H,2,5-6,8,11-12,14-15,18-20,23H2,(H2,39,50)(H,42,52)(H,43,51)(H,44,48)(H,45,49)(H,46,54)(H,47,53)/b13-7+,17-16-/t27-,28-,29-,30-/m0/s1 | | Definition date: | 2011-10-27 | | Last modified: | 2012-02-17 | | Identifier: | (2S,5S,8S,13S,16Z)-5-(cyclohexylmethyl)-3,6,9,15,18-pentaoxo-2-[(2E)-3-phenylprop-2-en-1-yl]-8-{3-[(pyrazin-2-ylcarbonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxamide |
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 | | GAV | | Name: | GUANOSINE-5'-RP-ALPHA-THIO-TRIPHOSPHATE | | Formula: | C10 H16 N5 O13 P3 S | | SMILES: | O=P(O)(O)OP(=O)(O)OP(=O)(S)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O | | InChi: | InChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-31(24,32)28-30(22,23)27-29(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,32)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-,31-/m1/s1 | | Definition date: | 2007-05-15 | | Last modified: | 2012-02-17 | | Identifier: | 5'-O-[(R)-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}(sulfanyl)phosphoryl]guanosine |
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 | | FT1 | | Name: | 4-(2,4-dichlorophenoxy)-3-hydroxybenzaldehyde | | Formula: | C13 H8 Cl2 O3 | | SMILES: | Clc2cc(Cl)ccc2Oc1ccc(C=O)cc1O | | InChi: | InChI=1S/C13H8Cl2O3/c14-9-2-4-12(10(15)6-9)18-13-3-1-8(7-16)5-11(13)17/h1-7,17H | | Definition date: | 2010-02-25 | | Last modified: | 2012-02-15 | | Identifier: | 4-(2,4-dichlorophenoxy)-3-hydroxybenzaldehyde |
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 | | NI8 | | Name: | (4aS,7aS)-1,4-bis[3-(hydroxymethyl)benzyl]hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione | | Formula: | C22 H25 N3 O4 | | SMILES: | O=C1C(=O)N(C3CNCC3N1Cc2cccc(c2)CO)Cc4cccc(c4)CO | | InChi: | InChI=1S/C22H25N3O4/c26-13-17-5-1-3-15(7-17)11-24-19-9-23-10-20(19)25(22(29)21(24)28)12-16-4-2-6-18(8-16)14-27/h1-8,19-20,23,26-27H,9-14H2/t19-,20-/m0/s1 | | Definition date: | 2011-02-19 | | Last modified: | 2012-02-10 | | Identifier: | (4aS,7aS)-1,4-bis[3-(hydroxymethyl)benzyl]hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione |
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 | | 07Q | | Name: | 1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea | | Formula: | C18 H18 N4 O2 S | | SMILES: | COc1cccc(c1)[CH](C)NC(=O)Nc2scc(n2)c3ccncc3 | | InChi: | InChI=1S/C18H18N4O2S/c1-12(14-4-3-5-15(10-14)24-2)20-17(23)22-18-21-16(11-25-18)13-6-8-19-9-7-13/h3-12H,1-2H3,(H2,20,21,22,23)/t12-/m1/s1 | | Definition date: | 2011-10-03 | | Last modified: | 2012-02-10 | | Identifier: | 1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea |
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 | | ZBR | | Name: | 1,3,5-tris(bromomethyl)benzene | | Formula: | C9 H9 Br3 | | SMILES: | BrCc1cc(cc(c1)CBr)CBr | | InChi: | InChI=1S/C9H9Br3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H,4-6H2 | | Definition date: | 2011-02-16 | | Last modified: | 2012-02-10 | | Identifier: | 1,3,5-tris(bromomethyl)benzene |
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 | | YR4 | | Name: | (2R)-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}butane-1,4-diol | | Formula: | C29 H44 O5 | | SMILES: | O(c1ccc(cc1C)C(c2ccc(OCC(O)C(C)(C)C)c(c2)C)(CC)CC)C(CO)CCO | | InChi: | InChI=1S/C29H44O5/c1-8-29(9-2,23-11-13-26(21(4)17-23)34-24(18-31)14-15-30)22-10-12-25(20(3)16-22)33-19-27(32)28(5,6)7/h10-13,16-17,24,27,30-32H,8-9,14-15,18-19H2,1-7H3/t24-,27+/m1/s1 | | Definition date: | 2011-02-18 | | Last modified: | 2012-02-10 | | Identifier: | (2R)-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}butane-1,4-diol |
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 | | 0BR | | Name: | (4beta,8alpha,9R)-6'-methoxy-10,11-dihydrocinchonan-9-ol | | Formula: | C20 H26 N2 O2 | | SMILES: | O(c4cc1c(nccc1C(O)C2N3CCC(C2)C(CC)C3)cc4)C | | InChi: | InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14+,19-,20+/m0/s1 | | Definition date: | 2011-11-19 | | Last modified: | 2012-02-10 | | Identifier: | (4beta,8alpha,9R)-6'-methoxy-10,11-dihydrocinchonan-9-ol |
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