PC-Compounds ::= { { id { id cid 76384162 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95 }, element { o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 23, 23, 24, 24, 24, 26, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 43, 43, 43, 44, 44, 45, 45, 46, 46, 46, 47, 47, 48, 48, 49, 50, 50, 51, 51 }, aid2 { 22, 25, 27, 32, 87, 42, 93, 36, 42, 52, 94, 53, 95, 53, 17, 22, 58, 19, 27, 62, 25, 30, 67, 26, 28, 68, 24, 36, 70, 40, 91, 92, 18, 25, 54, 20, 55, 56, 21, 22, 57, 23, 28, 31, 59, 60, 26, 33, 27, 29, 61, 35, 63, 34, 64, 65, 32, 42, 66, 38, 39, 43, 69, 37, 71, 44, 45, 41, 72, 40, 41, 73, 47, 74, 48, 75, 46, 76, 77, 78, 79, 80, 50, 81, 51, 82, 53, 83, 84, 49, 85, 49, 86, 88, 52, 89, 52, 90 }, order { double, double, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 17, above 11, top 18, bottom 25, below 54, parity any, type tetrahedral }, tetrahedral { center 19, above 12, top 21, bottom 22, below 57, parity any, type tetrahedral }, tetrahedral { center 24, above 15, top 27, bottom 29, below 61, parity any, type tetrahedral }, tetrahedral { center 30, above 13, top 32, bottom 42, below 66, parity any, type tetrahedral }, tetrahedral { center 32, above 4, top 30, bottom 43, below 69, parity any, type tetrahedral }, tetrahedral { center 40, above 16, top 36, bottom 46, below 76, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95 }, conformers { { x { { 79244, 10, -4 }, { 72566, 10, -4 }, { 8903, 10, -3 }, { 55637, 10, -4 }, { 72101, 10, -4 }, { 92136, 10, -4 }, { 75673, 10, -4 }, { 151312, 10, -4 }, { 94778, 10, -4 }, { 111241, 10, -4 }, { 66353, 10, -4 }, { 92601, 10, -4 }, { 56103, 10, -4 }, { 46783, 10, -4 }, { 1086, 10, -2 }, { 114813, 10, -4 }, { 59674, 10, -4 }, { 49889, 10, -4 }, { 82816, 10, -4 }, { 46783, 10, -4 }, { 7971, 10, -3 }, { 76138, 10, -4 }, { 3732, 10, -3 }, { 105493, 10, -4 }, { 62781, 10, -4 }, { 3732, 10, -3 }, { 95708, 10, -4 }, { 52619, 10, -4 }, { 112171, 10, -4 }, { 59209, 10, -4 }, { 86388, 10, -4 }, { 52531, 10, -4 }, { 2866, 10, -3 }, { 121957, 10, -4 }, { 2866, 10, -3 }, { 101921, 10, -4 }, { 2, 10, 0 }, { 83282, 10, -4 }, { 96173, 10, -4 }, { 105028, 10, -4 }, { 2, 10, 0 }, { 68994, 10, -4 }, { 42746, 10, -4 }, { 128635, 10, -4 }, { 125063, 10, -4 }, { 98349, 10, -4 }, { 8996, 10, -3 }, { 102852, 10, -4 }, { 99745, 10, -4 }, { 13842, 10, -3 }, { 134848, 10, -4 }, { 141527, 10, -4 }, { 101456, 10, -4 }, { 57748, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 86957, 10, -4 }, { 64427, 10, -4 }, { 7424, 10, -3 }, { 75884, 10, -4 }, { 101352, 10, -4 }, { 96742, 10, -4 }, { 58819, 10, -4 }, { 106908, 10, -4 }, { 114484, 10, -4 }, { 53142, 10, -4 }, { 50036, 10, -4 }, { 48709, 10, -4 }, { 4839, 10, -3 }, { 114666, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 77215, 10, -4 }, { 98099, 10, -4 }, { 109169, 10, -4 }, { 14631, 10, -4 }, { 41467, 10, -4 }, { 36679, 10, -4 }, { 44024, 10, -4 }, { 126709, 10, -4 }, { 120923, 10, -4 }, { 9288, 10, -3 }, { 94524, 10, -4 }, { 88034, 10, -4 }, { 108918, 10, -4 }, { 51497, 10, -4 }, { 103886, 10, -4 }, { 142561, 10, -4 }, { 136774, 10, -4 }, { 116739, 10, -4 }, { 118954, 10, -4 }, { 78168, 10, -4 }, { 155452, 10, -4 }, { 96704, 10, -4 } }, y { { -1287, 10, -4 }, { 6156, 10, -4 }, { 775, 10, -4 }, { 3799, 10, -3 }, { 32609, 10, -4 }, { 1028, 10, -3 }, { 15661, 10, -4 }, { -38, 10, -2 }, { 46239, 10, -4 }, { 40858, 10, -4 }, { -12855, 10, -4 }, { -16173, 10, -4 }, { 11537, 10, -4 }, { -33074, 10, -4 }, { 4899, 10, -4 }, { 2391, 10, -3 }, { -5412, 10, -4 }, { -7474, 10, -4 }, { -18236, 10, -4 }, { -16979, 10, -4 }, { -27741, 10, -4 }, { -10792, 10, -4 }, { -20026, 10, -4 }, { -4606, 10, -4 }, { 4094, 10, -4 }, { -30026, 10, -4 }, { -6668, 10, -4 }, { -25026, 10, -4 }, { -12049, 10, -4 }, { 21042, 10, -4 }, { -35184, 10, -4 }, { 28485, 10, -4 }, { -15026, 10, -4 }, { -9987, 10, -4 }, { -35026, 10, -4 }, { 12342, 10, -4 }, { -20026, 10, -4 }, { -44689, 10, -4 }, { -33122, 10, -4 }, { 21848, 10, -4 }, { -30026, 10, -4 }, { 23104, 10, -4 }, { 26423, 10, -4 }, { -1743, 10, -3 }, { -482, 10, -4 }, { 2929, 10, -3 }, { -52132, 10, -4 }, { -40565, 10, -4 }, { -5007, 10, -3 }, { -15368, 10, -4 }, { 1581, 10, -4 }, { -5862, 10, -4 }, { 38796, 10, -4 }, { -11305, 10, -4 }, { -1277, 10, -4 }, { -66, 10, -2 }, { -2285, 10, -3 }, { -18748, 10, -4 }, { -2482, 10, -3 }, { -3262, 10, -3 }, { 9, 10, -4 }, { -20788, 10, -4 }, { -25026, 10, -4 }, { -15325, 10, -4 }, { -17802, 10, -4 }, { 19763, 10, -4 }, { 10258, 10, -4 }, { -38967, 10, -4 }, { 33099, 10, -4 }, { 6178, 10, -4 }, { -8826, 10, -4 }, { -41226, 10, -4 }, { -16926, 10, -4 }, { -45968, 10, -4 }, { -27228, 10, -4 }, { 17233, 10, -4 }, { -33126, 10, -4 }, { 32489, 10, -4 }, { 25144, 10, -4 }, { 20356, 10, -4 }, { -23323, 10, -4 }, { 4133, 10, -4 }, { 32211, 10, -4 }, { 24411, 10, -4 }, { -58025, 10, -4 }, { -39286, 10, -4 }, { 42605, 10, -4 }, { -54684, 10, -4 }, { -19982, 10, -4 }, { 7474, 10, -4 }, { 29803, 10, -4 }, { 19295, 10, -4 }, { 33888, 10, -4 }, { -8415, 10, -4 }, { 52132, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, wavy, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 17, 19, 20, 20, 23, 23, 24, 26, 30, 31, 31, 32, 33, 34, 34, 35, 37, 38, 39, 40, 44, 45, 47, 48, 50, 51 }, aid2 { 26, 28, 18, 21, 23, 28, 26, 33, 29, 35, 42, 38, 39, 4, 37, 44, 45, 41, 41, 47, 48, 16, 50, 51, 49, 49, 52, 52 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 127, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 11 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 10 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 18 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371F07FBC000000000000000000000000000001600000003060 C000000000005801F400001E00100800000C3CE19E063ECEF2C99200A80335F75C008280203122 2008D9A1BE6C980A76FEC291B394700867F611D8D807BFC9E08EA0000000000200004000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-amino-4-[[2-[[1-benzyl-2-[[2-[(1-carboxy-2-hydroxy-propy l)amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-[(4-h ydroxyphenyl)methyl]-2-oxo-ethyl]amino]-4-oxo-butanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-amino-4-[[1-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3 -(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4 -hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-amino-4-[[1-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3 -(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amin o]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-amino-4-[[1-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3 -(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4 -hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-azanyl-4-[[1-[[1-[[1-[[1,3-bis(oxidanyl)-1-oxidanylidene -butan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-1-oxid anylidene-3-phenyl-propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-prop an-2-yl]amino]-4-oxidanylidene-butanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-amino-4-[[2-[[1-benzyl-2-[[2-[(1-carboxy-2-hydroxy-propy l)amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-2-keto-ethyl]amino]-1-(4- hydroxybenzyl)-2-keto-ethyl]amino]-4-keto-butyric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C37H42N6O10/c1-20(44)32(37(52)53)43-36(51)30(17-2 3-19-39-27-10-6-5-9-25(23)27)42-35(50)29(15-21-7-3-2-4-8-21)41-34(49)28(16-22- 11-13-24(45)14-12-22)40-33(48)26(38)18-31(46)47/h2-14,19-20,26,28-30,32,39,44- 45H,15-18,38H2,1H3,(H,40,48)(H,41,49)(H,42,50)(H,43,51)(H,46,47)(H,52,53)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DDAHGDROUBYYBT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -18, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "730.29624156" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C37H42N6O10" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "730.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C(C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C 3)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC(=O)O)N)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C(C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C 3)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC(=O)O)N)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 273, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "730.29624156" } }, count { heavy-atom 53, atom-chiral 6, atom-chiral-def 0, atom-chiral-undef 6, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }