 | | 2X0 | | Name: | [(1R)-1-amino-3-phenylpropyl]phosphonic acid | | Formula: | C9 H14 N O3 P | | SMILES: | O=P(O)(O)C(N)CCc1ccccc1 | | InChi: | InChI=1S/C9H14NO3P/c10-9(14(11,12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7,10H2,(H2,11,12,13)/t9-/m1/s1 | | Definition date: | 2014-03-26 | | Last modified: | 2014-06-20 | | Release date: | 2014-06-25 | | Identifier: | [(1R)-1-amino-3-phenylpropyl]phosphonic acid |
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 | | M72 | | Name: | (2R,3R)-2-hydroxy-3-methoxy-3-phenylpropanoic acid | | Formula: | C10 H12 O4 | | SMILES: | O=C(O)C(O)C(OC)c1ccccc1 | | InChi: | InChI=1S/C10H12O4/c1-14-9(8(11)10(12)13)7-5-3-2-4-6-7/h2-6,8-9,11H,1H3,(H,12,13)/t8-,9-/m1/s1 | | Definition date: | 2013-08-21 | | Last modified: | 2014-06-20 | | Release date: | 2014-06-25 | | Identifier: | (2R,3R)-2-hydroxy-3-methoxy-3-phenylpropanoic acid |
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 | | M74 | | Name: | (2S,3R)-2,3-dihydroxy-3-phenylpropanoic acid | | Formula: | C9 H10 O4 | | SMILES: | O=C(O)C(O)C(O)c1ccccc1 | | InChi: | InChI=1S/C9H10O4/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8,10-11H,(H,12,13)/t7-,8+/m1/s1 | | Definition date: | 2013-08-21 | | Last modified: | 2014-06-20 | | Release date: | 2014-06-25 | | Identifier: | (2S,3R)-2,3-dihydroxy-3-phenylpropanoic acid |
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 | | MB2 | | Name: | 5-({[(4-fluorophenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide | | Formula: | C12 H11 F N4 O5 S2 | | SMILES: | O=S(=O)(c2ncc(NC(=O)NS(=O)(=O)c1ccc(F)cc1)cc2)N | | InChi: | InChI=1S/C12H11FN4O5S2/c13-8-1-4-10(5-2-8)24(21,22)17-12(18)16-9-3-6-11(15-7-9)23(14,19)20/h1-7H,(H2,14,19,20)(H2,16,17,18) | | Definition date: | 2013-05-23 | | Last modified: | 2014-06-20 | | Release date: | 2014-06-25 | | Identifier: | 5-({[(4-fluorophenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide |
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 | | MB4 | | Name: | 5-({[(2-methylphenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide | | Formula: | C13 H14 N4 O5 S2 | | SMILES: | O=S(=O)(c2ncc(NC(=O)NS(=O)(=O)c1ccccc1C)cc2)N | | InChi: | InChI=1S/C13H14N4O5S2/c1-9-4-2-3-5-11(9)24(21,22)17-13(18)16-10-6-7-12(15-8-10)23(14,19)20/h2-8H,1H3,(H2,14,19,20)(H2,16,17,18) | | Definition date: | 2013-05-23 | | Last modified: | 2014-06-20 | | Release date: | 2014-06-25 | | Identifier: | 5-({[(2-methylphenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide |
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 | | MB6 | | Name: | 5-({[(4-chlorophenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide | | Formula: | C12 H11 Cl N4 O5 S2 | | SMILES: | O=S(=O)(c2ncc(NC(=O)NS(=O)(=O)c1ccc(Cl)cc1)cc2)N | | InChi: | InChI=1S/C12H11ClN4O5S2/c13-8-1-4-10(5-2-8)24(21,22)17-12(18)16-9-3-6-11(15-7-9)23(14,19)20/h1-7H,(H2,14,19,20)(H2,16,17,18) | | Definition date: | 2013-05-23 | | Last modified: | 2014-06-20 | | Release date: | 2014-06-25 | | Identifier: | 5-({[(4-chlorophenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide |
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 | | MB7 | | Name: | 5-({[(4-methylphenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide | | Formula: | C13 H14 N4 O5 S2 | | SMILES: | O=S(=O)(c2ncc(NC(=O)NS(=O)(=O)c1ccc(cc1)C)cc2)N | | InChi: | InChI=1S/C13H14N4O5S2/c1-9-2-5-11(6-3-9)24(21,22)17-13(18)16-10-4-7-12(15-8-10)23(14,19)20/h2-8H,1H3,(H2,14,19,20)(H2,16,17,18) | | Definition date: | 2013-05-23 | | Last modified: | 2014-06-20 | | Release date: | 2014-06-25 | | Identifier: | 5-({[(4-methylphenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide |
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 | | D00 | | Name: | 2'-deoxy-N-ethylcytidine 5'-(dihydrogen phosphate) | | Formula: | C11 H18 N3 O7 P | | SMILES: | O=P(O)(O)OCC2OC(N1C(=O)N=C(NCC)C=C1)CC2O | | InChi: | InChI=1S/C11H18N3O7P/c1-2-12-9-3-4-14(11(16)13-9)10-5-7(15)8(21-10)6-20-22(17,18)19/h3-4,7-8,10,15H,2,5-6H2,1H3,(H,12,13,16)(H2,17,18,19)/t7-,8+,10+/m0/s1 | | Definition date: | 2014-06-06 | | Last modified: | 2014-06-20 | | Release date: | 2014-06-25 | | Identifier: | 2'-deoxy-N-ethylcytidine 5'-(dihydrogen phosphate) |
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 | | 2H2 | | Name: | 4-{3-[(phenylsulfonyl)amino]prop-1-yn-1-yl}-N-(3,3,3-trifluoropropyl)benzamide | | Formula: | C19 H17 F3 N2 O3 S | | SMILES: | O=S(=O)(NCC#Cc1ccc(C(=O)NCCC(F)(F)F)cc1)c2ccccc2 | | InChi: | InChI=1S/C19H17F3N2O3S/c20-19(21,22)12-14-23-18(25)16-10-8-15(9-11-16)5-4-13-24-28(26,27)17-6-2-1-3-7-17/h1-3,6-11,24H,12-14H2,(H,23,25) | | Definition date: | 2013-08-13 | | Last modified: | 2014-06-20 | | Release date: | 2014-06-25 | | Identifier: | 4-{3-[(phenylsulfonyl)amino]prop-1-yn-1-yl}-N-(3,3,3-trifluoropropyl)benzamide |
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 | | 23J | | Name: | oxo(2-sulfanylphenyl)acetic acid | | Formula: | C8 H6 O3 S | | SMILES: | O=C(c1ccccc1S)C(=O)O | | InChi: | InChI=1S/C8H6O3S/c9-7(8(10)11)5-3-1-2-4-6(5)12/h1-4,12H,(H,10,11) | | Definition date: | 2013-08-26 | | Last modified: | 2014-06-13 | | Release date: | 2014-06-18 | | Identifier: | oxo(2-sulfanylphenyl)acetic acid |
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 | | 28Z | | Name: | N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-gamma-glutamyl-L-glutamic acid | | Formula: | C24 H26 N8 O9 | | SMILES: | O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCc3nc2c(N=C(N)NC2=O)nc3)CCC(=O)O | | InChi: | InChI=1S/C24H26N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,10,14-15,26H,5-9H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H3,25,27,31,32,37)/t14-,15-/m0/s1 | | Definition date: | 2013-09-11 | | Last modified: | 2014-06-13 | | Release date: | 2014-06-18 | | Identifier: | N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-gamma-glutamyl-L-glutamic acid |
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 | | 29C | | Name: | N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid | | Formula: | C29 H33 N9 O12 | | SMILES: | O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCc3nc2c(N=C(N)NC2=O)nc3)CCC(=O)O | | InChi: | InChI=1S/C29H33N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,12,16-18,31H,5-11H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H3,30,32,37,38,44)/t16-,17-,18-/m0/s1 | | Definition date: | 2013-09-11 | | Last modified: | 2014-06-13 | | Release date: | 2014-06-18 | | Identifier: | N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid |
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 | | 29D | | Name: | N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid | | Formula: | C34 H40 N10 O15 | | SMILES: | O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCc3nc2c(N=C(N)NC2=O)nc3)CCC(=O)O | | InChi: | InChI=1S/C34H40N10O15/c35-34-43-27-26(29(51)44-34)38-17(14-37-27)13-36-16-3-1-15(2-4-16)28(50)42-21(33(58)59)7-11-24(47)40-19(31(54)55)5-9-22(45)39-18(30(52)53)6-10-23(46)41-20(32(56)57)8-12-25(48)49/h1-4,14,18-21,36H,5-13H2,(H,39,45)(H,40,47)(H,41,46)(H,42,50)(H,48,49)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H3,35,37,43,44,51)/t18-,19-,20-,21-/m0/s1 | | Definition date: | 2013-09-11 | | Last modified: | 2014-06-13 | | Release date: | 2014-06-18 | | Identifier: | N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid |
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 | | 29L | | Name: | 2-{4-[(1E)-1-(hydroxyimino)-2,3-dihydro-1H-inden-5-yl]-3-(pyridin-4-yl)-1H-pyrazol-1-yl}ethanol | | Formula: | C19 H18 N4 O2 | | SMILES: | OCCn2nc(c1ccncc1)c(c2)c4ccc3C(=NO)CCc3c4 | | InChi: | InChI=1S/C19H18N4O2/c24-10-9-23-12-17(19(21-23)13-5-7-20-8-6-13)15-1-3-16-14(11-15)2-4-18(16)22-25/h1,3,5-8,11-12,24-25H,2,4,9-10H2/b22-18+ | | Definition date: | 2013-09-12 | | Last modified: | 2014-06-13 | | Release date: | 2014-06-18 | | Identifier: | 2-{4-[(1E)-1-(hydroxyimino)-2,3-dihydro-1H-inden-5-yl]-3-(pyridin-4-yl)-1H-pyrazol-1-yl}ethanol |
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 | | 2E4 | | Name: | pyridin-3-ylmethyl trihydrogen diphosphate | | Formula: | C6 H9 N O7 P2 | | SMILES: | O=P(O)(O)OP(=O)(OCc1cccnc1)O | | InChi: | InChI=1S/C6H9NO7P2/c8-15(9,10)14-16(11,12)13-5-6-2-1-3-7-4-6/h1-4H,5H2,(H,11,12)(H2,8,9,10) | | Definition date: | 2013-09-26 | | Last modified: | 2014-06-13 | | Release date: | 2014-06-18 | | Identifier: | pyridin-3-ylmethyl trihydrogen diphosphate |
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 | | 2E7 | | Name: | (6-chloropyridin-3-yl)methyl trihydrogen diphosphate | | Formula: | C6 H8 Cl N O7 P2 | | SMILES: | Clc1ncc(cc1)COP(=O)(O)OP(=O)(O)O | | InChi: | InChI=1S/C6H8ClNO7P2/c7-6-2-1-5(3-8-6)4-14-17(12,13)15-16(9,10)11/h1-3H,4H2,(H,12,13)(H2,9,10,11) | | Definition date: | 2013-09-27 | | Last modified: | 2014-06-13 | | Release date: | 2014-06-18 | | Identifier: | (6-chloropyridin-3-yl)methyl trihydrogen diphosphate |
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 | | L5Y | | Name: | 2-{[2-(1H-pyrazolo[3,4-c]pyridin-3-yl)-6-(trifluoromethyl)pyridin-4-yl]amino}ethanol | | Formula: | C14 H12 F3 N5 O | | SMILES: | FC(F)(F)c3nc(c2nnc1cnccc12)cc(NCCO)c3 | | InChi: | InChI=1S/C14H12F3N5O/c15-14(16,17)12-6-8(19-3-4-23)5-10(20-12)13-9-1-2-18-7-11(9)21-22-13/h1-2,5-7,23H,3-4H2,(H,19,20)(H,21,22) | | Definition date: | 2013-10-18 | | Last modified: | 2014-06-13 | | Release date: | 2014-06-18 | | Identifier: | 2-{[2-(1H-pyrazolo[3,4-c]pyridin-3-yl)-6-(trifluoromethyl)pyridin-4-yl]amino}ethanol |
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 | | 1TU | | Name: | 4-(3,5-difluoro-4-hydroxybenzyl)-1,2-dimethyl-1H-imidazol-5-ol | | Formula: | C12 H12 F2 N2 O2 | | SMILES: | Fc1cc(cc(F)c1O)Cc2nc(n(c2O)C)C | | InChi: | InChI=1S/C12H12F2N2O2/c1-6-15-10(12(18)16(6)2)5-7-3-8(13)11(17)9(14)4-7/h3-4,17-18H,5H2,1-2H3 | | Definition date: | 2013-05-30 | | Last modified: | 2014-06-13 | | Release date: | 2014-06-18 | | Identifier: | 4-(3,5-difluoro-4-hydroxybenzyl)-1,2-dimethyl-1H-imidazol-5-ol |
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 | | 1VS | | Name: | N-ethyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-phenylthiophene-3-carboxamide | | Formula: | C25 H26 N4 O2 S | | SMILES: | O=C(Nc2scc(c1ccccc1)c2C(=O)NCC)CNCCc4c3ccccc3nc4 | | InChi: | InChI=1S/C25H26N4O2S/c1-2-27-24(31)23-20(17-8-4-3-5-9-17)16-32-25(23)29-22(30)15-26-13-12-18-14-28-21-11-7-6-10-19(18)21/h3-11,14,16,26,28H,2,12-13,15H2,1H3,(H,27,31)(H,29,30) | | Definition date: | 2013-06-24 | | Last modified: | 2014-06-13 | | Release date: | 2014-06-18 | | Identifier: | N-ethyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-phenylthiophene-3-carboxamide |
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 | | J21 | | Name: | N-{[(1S)-5-({2-[2-(acetylamino)ethoxy]-4-bromobenzoyl}amino)-1-carboxypentyl]carbamoyl}-L-glutamic acid | | Formula: | C23 H31 Br N4 O10 | | SMILES: | O=C(c1c(OCCNC(=O)C)cc(Br)cc1)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)CCC(=O)O | | InChi: | InChI=1S/C23H31BrN4O10/c1-13(29)25-10-11-38-18-12-14(24)5-6-15(18)20(32)26-9-3-2-4-16(21(33)34)27-23(37)28-17(22(35)36)7-8-19(30)31/h5-6,12,16-17H,2-4,7-11H2,1H3,(H,25,29)(H,26,32)(H,30,31)(H,33,34)(H,35,36)(H2,27,28,37)/t16-,17-/m0/s1 | | Definition date: | 2013-12-11 | | Last modified: | 2014-06-13 | | Release date: | 2014-06-18 | | Identifier: | N-{[(1S)-5-({2-[2-(acetylamino)ethoxy]-4-bromobenzoyl}amino)-1-carboxypentyl]carbamoyl}-L-glutamic acid |
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 | | J31 | | Name: | N-{[(1S)-1-carboxy-5-{[2-({4,44-dioxo-48-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-7,10,13,16,19,22,25,28,31,34,37,40-dodecaoxa-3,43-diazaoctatetracont-1-yl}oxy)benzoyl]amino}pentyl]carbamoyl}-L-glutamic acid | | Formula: | C58 H97 N7 O24 S | | SMILES: | O=C(O)C(NC(=O)NC(C(=O)O)CCCCNC(=O)c3ccccc3OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC12)CCC(=O)O | | InChi: | InChI=1S/C58H97N7O24S/c66-50(11-4-3-10-49-53-47(43-90-49)64-58(76)65-53)59-16-19-78-22-24-80-26-28-82-30-32-84-34-36-86-38-40-88-42-41-87-39-37-85-35-33-83-31-29-81-27-25-79-23-21-77-18-14-51(67)60-17-20-89-48-9-2-1-7-44(48)54(70)61-15-6-5-8-45(55(71)72)62-57(75)63-46(56(73)74)12-13-52(68)69/h1-2,7,9,45-47,49,53H,3-6,8,10-43H2,(H,59,66)(H,60,67)(H,61,70)(H,68,69)(H,71,72)(H,73,74)(H2,62,63,75)(H2,64,65,76)/t45-,46-,47-,49-,53-/m0/s1 | | Definition date: | 2013-12-09 | | Last modified: | 2014-06-13 | | Release date: | 2014-06-18 | | Identifier: | N-{[(1S)-1-carboxy-5-{[2-({4,44-dioxo-48-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-7,10,13,16,19,22,25,28,31,34,37,40-dodecaoxa-3,43-diazaoctatetracont-1-yl}oxy)benzoyl]amino}pentyl]carbamoyl}-L-glutamic acid |
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 | | J34 | | Name: | N-{[(1S)-1-carboxy-5-({[2-({4,44-dioxo-48-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-7,10,13,16,19,22,25,28,31,34,37,40-dodecaoxa-3,43-diazaoctatetracont-1-yl}oxy)phenyl]carbamoyl}amino)pentyl]carbamoyl}-L-glutamic acid | | Formula: | C58 H98 N8 O24 S | | SMILES: | O=C(O)C(NC(=O)NC(C(=O)O)CCCCNC(=O)Nc3ccccc3OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC12)CCC(=O)O | | InChi: | InChI=1S/C58H98N8O24S/c67-50(11-4-3-10-49-53-47(43-91-49)65-58(77)66-53)59-16-19-79-22-24-81-26-28-83-30-32-85-34-36-87-38-40-89-42-41-88-39-37-86-35-33-84-31-29-82-27-25-80-23-21-78-18-14-51(68)60-17-20-90-48-9-2-1-7-44(48)62-56(75)61-15-6-5-8-45(54(71)72)63-57(76)64-46(55(73)74)12-13-52(69)70/h1-2,7,9,45-47,49,53H,3-6,8,10-43H2,(H,59,67)(H,60,68)(H,69,70)(H,71,72)(H,73,74)(H2,61,62,75)(H2,63,64,76)(H2,65,66,77)/t45-,46-,47-,49-,53-/m0/s1 | | Definition date: | 2013-12-11 | | Last modified: | 2014-06-13 | | Release date: | 2014-06-18 | | Identifier: | N-{[(1S)-1-carboxy-5-({[2-({4,44-dioxo-48-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-7,10,13,16,19,22,25,28,31,34,37,40-dodecaoxa-3,43-diazaoctatetracont-1-yl}oxy)phenyl]carbamoyl}amino)pentyl]carbamoyl}-L-glutamic acid |
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 | | J37 | | Name: | N-({(1S)-6-(4-bromobenzyl)-1-carboxy-7,47-dioxo-52-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-10,13,16,19,22,25,28,31,34,37,40,43-dodecaoxa-6,46-diazadopentacont-1-yl}carbamoyl)-L-glutamic acid | | Formula: | C57 H95 Br N6 O22 S | | SMILES: | O=C1NC2C(SCC2N1)CCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N(Cc3ccc(Br)cc3)CCCCC(C(=O)O)NC(=O)NC(C(=O)O)CCC(=O)O | | InChi: | InChI=1S/C57H95BrN6O22S/c58-45-11-9-44(10-12-45)42-64(17-5-4-6-46(54(69)70)60-56(73)61-47(55(71)72)13-14-52(67)68)51(66)15-18-75-20-22-77-24-26-79-28-30-81-32-34-83-36-38-85-40-41-86-39-37-84-35-33-82-31-29-80-27-25-78-23-21-76-19-16-59-50(65)8-3-1-2-7-49-53-48(43-87-49)62-57(74)63-53/h9-12,46-49,53H,1-8,13-43H2,(H,59,65)(H,67,68)(H,69,70)(H,71,72)(H2,60,61,73)(H2,62,63,74)/t46-,47-,48-,49-,53-/m0/s1 | | Definition date: | 2013-12-10 | | Last modified: | 2014-06-13 | | Release date: | 2014-06-18 | | Identifier: | N-({(1S)-6-(4-bromobenzyl)-1-carboxy-7,47-dioxo-52-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-10,13,16,19,22,25,28,31,34,37,40,43-dodecaoxa-6,46-diazadopentacont-1-yl}carbamoyl)-L-glutamic acid |
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 | | J42 | | Name: | N-{[(1S)-5-({[4-bromo-2-({4,44-dioxo-48-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-7,10,13,16,19,22,25,28,31,34,37,40-dodecaoxa-3,43-diazaoctatetracont-1-yl}oxy)phenyl]carbamoyl}amino)-1-carboxypentyl]carbamoyl}-L-glutamic acid | | Formula: | C58 H97 Br N8 O24 S | | SMILES: | O=C(O)C(NC(=O)NC(C(=O)O)CCCCNC(=O)Nc3ccc(Br)cc3OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC12)CCC(=O)O | | InChi: | InChI=1S/C58H97BrN8O24S/c59-43-8-9-44(63-56(76)62-13-4-3-5-45(54(72)73)64-57(77)65-46(55(74)75)10-11-52(70)71)48(41-43)91-18-15-61-51(69)12-16-79-19-21-81-23-25-83-27-29-85-31-33-87-35-37-89-39-40-90-38-36-88-34-32-86-30-28-84-26-24-82-22-20-80-17-14-60-50(68)7-2-1-6-49-53-47(42-92-49)66-58(78)67-53/h8-9,41,45-47,49,53H,1-7,10-40,42H2,(H,60,68)(H,61,69)(H,70,71)(H,72,73)(H,74,75)(H2,62,63,76)(H2,64,65,77)(H2,66,67,78)/t45-,46-,47-,49-,53-/m0/s1 | | Definition date: | 2013-12-12 | | Last modified: | 2014-06-13 | | Release date: | 2014-06-18 | | Identifier: | N-{[(1S)-5-({[4-bromo-2-({4,44-dioxo-48-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-7,10,13,16,19,22,25,28,31,34,37,40-dodecaoxa-3,43-diazaoctatetracont-1-yl}oxy)phenyl]carbamoyl}amino)-1-carboxypentyl]carbamoyl}-L-glutamic acid |
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 | | J96 | | Name: | N-{[(1S)-1-carboxy-5-({[2-({4,44-dioxo-48-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-7,10,13,16,19,22,25,28,31,34,37,40-dodecaoxa-3,43-diazaoctatetracont-1-yl}oxy)phenyl]acetyl}amino)pentyl]carbamoyl}-L-glutamic acid | | Formula: | C59 H99 N7 O24 S | | SMILES: | O=C(O)C(NC(=O)NC(C(=O)O)CCCCNC(=O)Cc3ccccc3OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC12)CCC(=O)O | | InChi: | InChI=1S/C59H99N7O24S/c67-51(11-4-3-10-50-55-48(44-91-50)65-59(77)66-55)61-16-19-79-22-24-81-26-28-83-30-32-85-34-36-87-38-40-89-42-41-88-39-37-86-35-33-84-31-29-82-27-25-80-23-21-78-18-14-52(68)62-17-20-90-49-9-2-1-7-45(49)43-53(69)60-15-6-5-8-46(56(72)73)63-58(76)64-47(57(74)75)12-13-54(70)71/h1-2,7,9,46-48,50,55H,3-6,8,10-44H2,(H,60,69)(H,61,67)(H,62,68)(H,70,71)(H,72,73)(H,74,75)(H2,63,64,76)(H2,65,66,77)/t46-,47-,48-,50-,55-/m0/s1 | | Definition date: | 2013-12-09 | | Last modified: | 2014-06-13 | | Release date: | 2014-06-18 | | Identifier: | N-{[(1S)-1-carboxy-5-({[2-({4,44-dioxo-48-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-7,10,13,16,19,22,25,28,31,34,37,40-dodecaoxa-3,43-diazaoctatetracont-1-yl}oxy)phenyl]acetyl}amino)pentyl]carbamoyl}-L-glutamic acid |
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