 | | SSF | | Name: | 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoic acid | | Formula: | C18 H16 N2 O4 | | SMILES: | O=C(O)c1c(N)ccc(c1)C(=O)c2c(c(OC)c3ccccn23)C | | InChi: | InChI=1S/C18H16N2O4/c1-10-15(20-8-4-3-5-14(20)17(10)24-2)16(21)11-6-7-13(19)12(9-11)18(22)23/h3-9H,19H2,1-2H3,(H,22,23) | | Definition date: | 2011-06-02 | | Last modified: | 2012-06-01 | | Identifier: | 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoic acid |
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 | | K83 | | Name: | 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]benzamide | | Formula: | C28 H34 N2 O6 S | | SMILES: | O=S(=O)(N(CC(C)C)CC(O)C(NC(=O)c1cccc(O)c1)Cc2ccccc2)c3ccc(OC)cc3 | | InChi: | InChI=1S/C28H34N2O6S/c1-20(2)18-30(37(34,35)25-14-12-24(36-3)13-15-25)19-27(32)26(16-21-8-5-4-6-9-21)29-28(33)22-10-7-11-23(31)17-22/h4-15,17,20,26-27,31-32H,16,18-19H2,1-3H3,(H,29,33)/t26-,27+/m0/s1 | | Definition date: | 2011-06-06 | | Last modified: | 2012-06-01 | | Identifier: | 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]benzamide |
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 | | 5SI | | Name: | 2-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-6-methylisoquinoline-1(2H)-thione | | Formula: | C15 H20 N O12 P3 S | | SMILES: | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(N2C(=S)c1c(cc(cc1)C)C=C2)CC3O | | InChi: | InChI=1S/C15H20NO12P3S/c1-9-2-3-11-10(6-9)4-5-16(15(11)32)14-7-12(17)13(26-14)8-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-6,12-14,17H,7-8H2,1H3,(H,21,22)(H,23,24)(H2,18,19,20)/t12-,13+,14+/m0/s1 | | Definition date: | 2011-07-29 | | Last modified: | 2012-06-01 | | Identifier: | 2-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-6-methylisoquinoline-1(2H)-thione |
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 | | 5TS | | Name: | 5-(1,2-oxazol-5-yl)thiophene-2-sulfonic acid | | Formula: | C7 H5 N O4 S2 | | SMILES: | O=S(=O)(O)c2sc(c1oncc1)cc2 | | InChi: | InChI=1S/C7H5NO4S2/c9-14(10,11)7-2-1-6(13-7)5-3-4-8-12-5/h1-4H,(H,9,10,11) | | Definition date: | 2011-06-07 | | Last modified: | 2012-06-01 | | Identifier: | 5-(1,2-oxazol-5-yl)thiophene-2-sulfonic acid |
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 | | 09T | | Name: | 1-(3,4-dichlorobenzyl)-5,6-dimethyl-1H-benzimidazole | | Formula: | C16 H14 Cl2 N2 | | SMILES: | Clc1ccc(cc1Cl)Cn2c3cc(c(cc3nc2)C)C | | InChi: | InChI=1S/C16H14Cl2N2/c1-10-5-15-16(6-11(10)2)20(9-19-15)8-12-3-4-13(17)14(18)7-12/h3-7,9H,8H2,1-2H3 | | Definition date: | 2011-11-09 | | Last modified: | 2012-06-01 | | Identifier: | 1-(3,4-dichlorobenzyl)-5,6-dimethyl-1H-benzimidazole |
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 | | 0CT | | Name: | 1H-benzotriazole | | Formula: | C6 H5 N3 | | SMILES: | n1nnc2ccccc12 | | InChi: | InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) | | Definition date: | 2011-12-09 | | Last modified: | 2012-06-01 | | Identifier: | 1H-benzotriazole |
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 | | 0CU | | Name: | 5,7-dichloro-1H-benzotriazole | | Formula: | C6 H3 Cl2 N3 | | SMILES: | Clc1cc2nnnc2c(Cl)c1 | | InChi: | InChI=1S/C6H3Cl2N3/c7-3-1-4(8)6-5(2-3)9-11-10-6/h1-2H,(H,9,10,11) | | Definition date: | 2011-12-09 | | Last modified: | 2012-06-01 | | Identifier: | 5,7-dichloro-1H-benzotriazole |
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 | | 0Q5 | | Name: | 4-[5-butyl-3-(hydroxymethyl)-1-phenyl-1H-pyrazol-4-yl]-3-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-N-{[2-(trimethylsilyl)ethyl]sulfonyl}benzamide | | Formula: | C36 H44 N4 O5 S Si | | SMILES: | O=S(=O)(NC(=O)c5ccc(c1c(n(nc1CO)c2ccccc2)CCCC)c(C(=O)N4Cc3ccccc3CC4)c5)CC[Si](C)(C)C | | InChi: | InChI=1S/C36H44N4O5SSi/c1-5-6-16-33-34(32(25-41)37-40(33)29-14-8-7-9-15-29)30-18-17-27(35(42)38-46(44,45)21-22-47(2,3)4)23-31(30)36(43)39-20-19-26-12-10-11-13-28(26)24-39/h7-15,17-18,23,41H,5-6,16,19-22,24-25H2,1-4H3,(H,38,42) | | Definition date: | 2012-04-09 | | Last modified: | 2012-06-01 | | Identifier: | 4-[5-butyl-3-(hydroxymethyl)-1-phenyl-1H-pyrazol-4-yl]-3-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-N-{[2-(trimethylsilyl)ethyl]sulfonyl}benzamide |
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 | | 0QA | | Name: | 4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one | | Formula: | C10 H13 N3 O2 | | SMILES: | O=C(c1cccnc1)CCCN(N=O)C | | InChi: | InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3 | | Definition date: | 2012-04-11 | | Last modified: | 2012-06-01 | | Identifier: | 4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one |
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 | | 0S7 | | Name: | 5-bromo-N~4~-(3-methyl-1H-pyrazol-5-yl)-N~2~-[2-(pyridin-3-yl)ethyl]pyrimidine-2,4-diamine | | Formula: | C15 H16 Br N7 | | SMILES: | Brc1c(nc(nc1)NCCc2cccnc2)Nc3cc(nn3)C | | InChi: | InChI=1S/C15H16BrN7/c1-10-7-13(23-22-10)20-14-12(16)9-19-15(21-14)18-6-4-11-3-2-5-17-8-11/h2-3,5,7-9H,4,6H2,1H3,(H3,18,19,20,21,22,23) | | Definition date: | 2012-05-17 | | Last modified: | 2012-06-01 | | Identifier: | 5-bromo-N~4~-(3-methyl-1H-pyrazol-5-yl)-N~2~-[2-(pyridin-3-yl)ethyl]pyrimidine-2,4-diamine |
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 | | 0S8 | | Name: | 5-bromo-N~4~-[3-(3-methoxypropyl)-1H-pyrazol-5-yl]-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine | | Formula: | C16 H20 Br N7 O2 | | SMILES: | Brc1c(nc(nc1)NCc2onc(c2)C)Nc3cc(nn3)CCCOC | | InChi: | InChI=1S/C16H20BrN7O2/c1-10-6-12(26-24-10)8-18-16-19-9-13(17)15(21-16)20-14-7-11(22-23-14)4-3-5-25-2/h6-7,9H,3-5,8H2,1-2H3,(H3,18,19,20,21,22,23) | | Definition date: | 2012-05-17 | | Last modified: | 2012-06-01 | | Identifier: | 5-bromo-N~4~-[3-(3-methoxypropyl)-1H-pyrazol-5-yl]-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine |
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 | | 0S9 | | Name: | 5-bromo-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]-N~4~-[3-(2-phenylethyl)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine | | Formula: | C20 H20 Br N7 O | | SMILES: | Brc1c(nc(nc1)NCc2onc(c2)C)Nc3cc(nn3)CCc4ccccc4 | | InChi: | InChI=1S/C20H20BrN7O/c1-13-9-16(29-28-13)11-22-20-23-12-17(21)19(25-20)24-18-10-15(26-27-18)8-7-14-5-3-2-4-6-14/h2-6,9-10,12H,7-8,11H2,1H3,(H3,22,23,24,25,26,27) | | Definition date: | 2012-05-17 | | Last modified: | 2012-06-01 | | Identifier: | 5-bromo-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]-N~4~-[3-(2-phenylethyl)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine |
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 | | B6S | | Name: | 1,3-benzothiazole-6-sulfonic acid | | Formula: | C7 H5 N O3 S2 | | SMILES: | O=S(=O)(O)c1ccc2ncsc2c1 | | InChi: | InChI=1S/C7H5NO3S2/c9-13(10,11)5-1-2-6-7(3-5)12-4-8-6/h1-4H,(H,9,10,11) | | Definition date: | 2011-06-06 | | Last modified: | 2012-06-01 | | Identifier: | 1,3-benzothiazole-6-sulfonic acid |
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 | | M0T | | Name: | 1-(3,4-dichlorobenzyl)-2-methyl-N-[(1R)-1-phenylpropyl]-1H-benzimidazole-5-carboxamide | | Formula: | C25 H23 Cl2 N3 O | | SMILES: | Clc1ccc(cc1Cl)Cn2c3ccc(cc3nc2C)C(=O)NC(c4ccccc4)CC | | InChi: | InChI=1S/C25H23Cl2N3O/c1-3-22(18-7-5-4-6-8-18)29-25(31)19-10-12-24-23(14-19)28-16(2)30(24)15-17-9-11-20(26)21(27)13-17/h4-14,22H,3,15H2,1-2H3,(H,29,31)/t22-/m1/s1 | | Definition date: | 2010-05-14 | | Last modified: | 2012-06-01 | | Identifier: | 1-(3,4-dichlorobenzyl)-2-methyl-N-[(1R)-1-phenylpropyl]-1H-benzimidazole-5-carboxamide |
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 | | A68 | | Name: | N~2~-acetyl-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-L-isoleucinamide | | Formula: | C29 H43 N3 O6 S | | SMILES: | O=S(=O)(N(CC(C)C)CC(O)C(NC(=O)C(NC(=O)C)C(C)CC)Cc1ccccc1)c2ccc(OC)cc2 | | InChi: | InChI=1S/C29H43N3O6S/c1-7-21(4)28(30-22(5)33)29(35)31-26(17-23-11-9-8-10-12-23)27(34)19-32(18-20(2)3)39(36,37)25-15-13-24(38-6)14-16-25/h8-16,20-21,26-28,34H,7,17-19H2,1-6H3,(H,30,33)(H,31,35)/t21-,26-,27+,28-/m0/s1 | | Definition date: | 2011-06-06 | | Last modified: | 2012-06-01 | | Identifier: | N~2~-acetyl-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-L-isoleucinamide |
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 | | A69 | | Name: | N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(3-phenylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-hydroxybenzamide | | Formula: | C33 H33 N3 O5 S2 | | SMILES: | O=C(c1cccc(O)c1)NC(Cc2ccccc2)C(O)CN(CCCc3ccccc3)S(=O)(=O)c4ccc5ncsc5c4 | | InChi: | InChI=1S/C33H33N3O5S2/c37-27-15-7-14-26(20-27)33(39)35-30(19-25-11-5-2-6-12-25)31(38)22-36(18-8-13-24-9-3-1-4-10-24)43(40,41)28-16-17-29-32(21-28)42-23-34-29/h1-7,9-12,14-17,20-21,23,30-31,37-38H,8,13,18-19,22H2,(H,35,39)/t30-,31+/m0/s1 | | Definition date: | 2011-06-06 | | Last modified: | 2012-06-01 | | Identifier: | N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(3-phenylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-hydroxybenzamide |
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 | | 77F | | Name: | N-[(2S,3R)-4-{(cyclohexylmethyl)[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxybenzamide | | Formula: | C31 H38 N2 O6 S | | SMILES: | O=C(c1cccc(O)c1)NC(Cc2ccccc2)C(O)CN(S(=O)(=O)c3ccc(OC)cc3)CC4CCCCC4 | | InChi: | InChI=1S/C31H38N2O6S/c1-39-27-15-17-28(18-16-27)40(37,38)33(21-24-11-6-3-7-12-24)22-30(35)29(19-23-9-4-2-5-10-23)32-31(36)25-13-8-14-26(34)20-25/h2,4-5,8-10,13-18,20,24,29-30,34-35H,3,6-7,11-12,19,21-22H2,1H3,(H,32,36)/t29-,30+/m0/s1 | | Definition date: | 2011-06-06 | | Last modified: | 2012-06-01 | | Identifier: | N-[(2S,3R)-4-{(cyclohexylmethyl)[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxybenzamide |
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 | | 55A | | Name: | N~2~-acetyl-N-[(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-L-leucinamide | | Formula: | C30 H42 N4 O5 S2 | | SMILES: | O=C(NC(C(=O)NC(Cc1ccccc1)C(O)CN(CC(C)CC)S(=O)(=O)c2ccc3ncsc3c2)CC(C)C)C | | InChi: | InChI=1S/C30H42N4O5S2/c1-6-21(4)17-34(41(38,39)24-12-13-25-29(16-24)40-19-31-25)18-28(36)26(15-23-10-8-7-9-11-23)33-30(37)27(14-20(2)3)32-22(5)35/h7-13,16,19-21,26-28,36H,6,14-15,17-18H2,1-5H3,(H,32,35)(H,33,37)/t21-,26-,27-,28+/m0/s1 | | Definition date: | 2011-06-06 | | Last modified: | 2012-06-01 | | Identifier: | N~2~-acetyl-N-[(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-L-leucinamide |
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 | | 23X | | Name: | N~2~-acetyl-N-[(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-L-isoleucinamide | | Formula: | C30 H42 N4 O5 S2 | | SMILES: | O=C(NC(C(=O)NC(Cc1ccccc1)C(O)CN(CC(C)CC)S(=O)(=O)c2ccc3ncsc3c2)C(C)CC)C | | InChi: | InChI=1S/C30H42N4O5S2/c1-6-20(3)17-34(41(38,39)24-13-14-25-28(16-24)40-19-31-25)18-27(36)26(15-23-11-9-8-10-12-23)33-30(37)29(21(4)7-2)32-22(5)35/h8-14,16,19-21,26-27,29,36H,6-7,15,17-18H2,1-5H3,(H,32,35)(H,33,37)/t20-,21-,26-,27+,29-/m0/s1 | | Definition date: | 2011-06-06 | | Last modified: | 2012-06-01 | | Identifier: | N~2~-acetyl-N-[(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-L-isoleucinamide |
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 | | BMN | | Name: | (1R)-1,4-anhydro-2-deoxy-1-(3-methoxynaphthalen-2-yl)-5-O-phosphono-D-erythro-pentitol | | Formula: | C16 H19 O7 P | | SMILES: | O=P(O)(OCC3OC(c2cc1ccccc1cc2OC)CC3O)O | | InChi: | InChI=1S/C16H19O7P/c1-21-14-7-11-5-3-2-4-10(11)6-12(14)15-8-13(17)16(23-15)9-22-24(18,19)20/h2-7,13,15-17H,8-9H2,1H3,(H2,18,19,20)/t13-,15+,16+/m0/s1 | | Definition date: | 2011-07-29 | | Last modified: | 2012-06-01 | | Identifier: | (1R)-1,4-anhydro-2-deoxy-1-(3-methoxynaphthalen-2-yl)-5-O-phosphono-D-erythro-pentitol |
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 | | F71 | | Name: | 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-([(2S)-2-methylbutyl]{[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}amino)-1-phenylbutan-2-yl]benzamide | | Formula: | C29 H33 N3 O6 S2 | | SMILES: | O=S(=O)(c2sc(c1oncc1)cc2)N(CC(C)CC)CC(O)C(NC(=O)c3cccc(O)c3)Cc4ccccc4 | | InChi: | InChI=1S/C29H33N3O6S2/c1-3-20(2)18-32(40(36,37)28-13-12-27(39-28)26-14-15-30-38-26)19-25(34)24(16-21-8-5-4-6-9-21)31-29(35)22-10-7-11-23(33)17-22/h4-15,17,20,24-25,33-34H,3,16,18-19H2,1-2H3,(H,31,35)/t20-,24-,25+/m0/s1 | | Definition date: | 2011-06-06 | | Last modified: | 2012-06-01 | | Identifier: | 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-([(2S)-2-methylbutyl]{[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}amino)-1-phenylbutan-2-yl]benzamide |
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 | | F72 | | Name: | N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-hydroxybenzamide | | Formula: | C31 H35 N3 O5 S2 | | SMILES: | O=C(c1cccc(O)c1)NC(Cc2ccccc2)C(O)CN(CC3CCCCC3)S(=O)(=O)c4ccc5ncsc5c4 | | InChi: | InChI=1S/C31H35N3O5S2/c35-25-13-7-12-24(17-25)31(37)33-28(16-22-8-3-1-4-9-22)29(36)20-34(19-23-10-5-2-6-11-23)41(38,39)26-14-15-27-30(18-26)40-21-32-27/h1,3-4,7-9,12-15,17-18,21,23,28-29,35-36H,2,5-6,10-11,16,19-20H2,(H,33,37)/t28-,29+/m0/s1 | | Definition date: | 2011-06-06 | | Last modified: | 2012-06-01 | | Identifier: | N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-hydroxybenzamide |
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 | | F78 | | Name: | 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](3-phenylpropyl)amino}-1-phenylbutan-2-yl]benzamide | | Formula: | C33 H36 N2 O6 S | | SMILES: | O=S(=O)(N(CCCc1ccccc1)CC(O)C(NC(=O)c2cccc(O)c2)Cc3ccccc3)c4ccc(OC)cc4 | | InChi: | InChI=1S/C33H36N2O6S/c1-41-29-17-19-30(20-18-29)42(39,40)35(21-9-14-25-10-4-2-5-11-25)24-32(37)31(22-26-12-6-3-7-13-26)34-33(38)27-15-8-16-28(36)23-27/h2-8,10-13,15-20,23,31-32,36-37H,9,14,21-22,24H2,1H3,(H,34,38)/t31-,32+/m0/s1 | | Definition date: | 2011-06-06 | | Last modified: | 2012-06-01 | | Identifier: | 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](3-phenylpropyl)amino}-1-phenylbutan-2-yl]benzamide |
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 | | FCH | | Name: | (2R,3S)-3-amino-1-[(cyclohexylmethyl)amino]-4-phenylbutan-2-ol | | Formula: | C17 H28 N2 O | | SMILES: | OC(CNCC1CCCCC1)C(N)Cc2ccccc2 | | InChi: | InChI=1S/C17H28N2O/c18-16(11-14-7-3-1-4-8-14)17(20)13-19-12-15-9-5-2-6-10-15/h1,3-4,7-8,15-17,19-20H,2,5-6,9-13,18H2/t16-,17+/m0/s1 | | Definition date: | 2011-06-07 | | Last modified: | 2012-06-01 | | Identifier: | (2R,3S)-3-amino-1-[(cyclohexylmethyl)amino]-4-phenylbutan-2-ol |
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 | | FF0 | | Name: | (2R,3S)-3-amino-4-phenyl-1-[(3-phenylpropyl)amino]butan-2-ol | | Formula: | C19 H26 N2 O | | SMILES: | OC(C(N)Cc1ccccc1)CNCCCc2ccccc2 | | InChi: | InChI=1S/C19H26N2O/c20-18(14-17-10-5-2-6-11-17)19(22)15-21-13-7-12-16-8-3-1-4-9-16/h1-6,8-11,18-19,21-22H,7,12-15,20H2/t18-,19+/m0/s1 | | Definition date: | 2011-06-07 | | Last modified: | 2012-06-01 | | Identifier: | (2R,3S)-3-amino-4-phenyl-1-[(3-phenylpropyl)amino]butan-2-ol |
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