PC-Compounds ::= { { id { id cid 75215019 }, 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, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 32, 32, 32, 33, 35, 35, 35, 36, 37, 37, 37, 38, 38, 38, 40, 40, 40, 41, 41, 41, 42, 42, 43, 43, 44, 44, 44, 45, 45, 45, 47, 47, 48, 48, 49, 49, 50, 53, 53, 54, 54, 55, 55, 57, 58, 58, 59, 59, 60, 60, 61, 61, 62, 62, 63, 63, 64, 64, 66, 66, 67, 67, 68, 68, 69, 69, 70, 70, 72 }, aid2 { 30, 31, 34, 39, 46, 51, 116, 52, 119, 51, 52, 56, 123, 56, 57, 65, 124, 66, 125, 71, 126, 24, 31, 78, 27, 34, 81, 28, 39, 86, 30, 38, 88, 33, 36, 89, 35, 46, 94, 40, 57, 101, 58, 121, 122, 25, 30, 73, 26, 74, 75, 29, 36, 31, 37, 76, 32, 34, 77, 33, 42, 43, 79, 80, 47, 39, 44, 82, 83, 51, 84, 85, 41, 52, 87, 45, 46, 90, 49, 91, 92, 48, 93, 54, 55, 56, 95, 96, 53, 97, 98, 50, 99, 50, 100, 61, 62, 102, 63, 64, 59, 103, 60, 104, 58, 66, 105, 65, 106, 65, 107, 67, 108, 68, 109, 69, 110, 70, 111, 112, 113, 71, 114, 71, 115, 72, 117, 72, 118, 120 }, order { double, double, double, double, double, single, single, single, single, double, double, single, single, double, 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, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 24, above 16, top 25, bottom 30, below 73, parity any, type tetrahedral }, tetrahedral { center 27, above 17, top 31, bottom 37, below 76, parity any, type tetrahedral }, tetrahedral { center 28, above 18, top 32, bottom 34, below 77, parity any, type tetrahedral }, tetrahedral { center 35, above 21, top 39, bottom 44, below 82, parity any, type tetrahedral }, tetrahedral { center 38, above 19, top 41, bottom 52, below 87, parity any, type tetrahedral }, tetrahedral { center 40, above 22, top 45, bottom 46, below 90, parity any, type tetrahedral }, tetrahedral { center 58, above 23, top 57, bottom 66, below 105, 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, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126 }, conformers { { x { { 63246, 10, -4 }, { 46318, 10, -4 }, { 65422, 10, -4 }, { 68529, 10, -4 }, { 87634, 10, -4 }, { 36067, 10, -4 }, { 86388, 10, -4 }, { 39639, 10, -4 }, { 69925, 10, -4 }, { 58279, 10, -4 }, { 61851, 10, -4 }, { 90741, 10, -4 }, { 127705, 10, -4 }, { 116524, 10, -4 }, { 119315, 10, -4 }, { 62781, 10, -4 }, { 68994, 10, -4 }, { 84993, 10, -4 }, { 76138, 10, -4 }, { 46783, 10, -4 }, { 91206, 10, -4 }, { 107204, 10, -4 }, { 96954, 10, -4 }, { 59674, 10, -4 }, { 49889, 10, -4 }, { 46783, 10, -4 }, { 59209, 10, -4 }, { 81886, 10, -4 }, { 3732, 10, -3 }, { 66353, 10, -4 }, { 56103, 10, -4 }, { 88564, 10, -4 }, { 3732, 10, -3 }, { 72101, 10, -4 }, { 81421, 10, -4 }, { 52619, 10, -4 }, { 52531, 10, -4 }, { 82816, 10, -4 }, { 78314, 10, -4 }, { 104097, 10, -4 }, { 92601, 10, -4 }, { 2866, 10, -3 }, { 98349, 10, -4 }, { 74742, 10, -4 }, { 110776, 10, -4 }, { 94312, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 9928, 10, -3 }, { 2, 10, 0 }, { 42746, 10, -4 }, { 7971, 10, -3 }, { 120561, 10, -4 }, { 101456, 10, -4 }, { 105028, 10, -4 }, { 64957, 10, -4 }, { 100526, 10, -4 }, { 103632, 10, -4 }, { 111241, 10, -4 }, { 114813, 10, -4 }, { 109065, 10, -4 }, { 96173, 10, -4 }, { 123668, 10, -4 }, { 127239, 10, -4 }, { 11792, 10, -3 }, { 113417, 10, -4 }, { 115743, 10, -4 }, { 102852, 10, -4 }, { 133453, 10, -4 }, { 137024, 10, -4 }, { 112637, 10, -4 }, { 140131, 10, -4 }, { 65741, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 61135, 10, -4 }, { 77745, 10, -4 }, { 68848, 10, -4 }, { 83301, 10, -4 }, { 90877, 10, -4 }, { 73135, 10, -4 }, { 83347, 10, -4 }, { 58819, 10, -4 }, { 57794, 10, -4 }, { 50218, 10, -4 }, { 91059, 10, -4 }, { 84742, 10, -4 }, { 78064, 10, -4 }, { 48709, 10, -4 }, { 99957, 10, -4 }, { 97865, 10, -4 }, { 90289, 10, -4 }, { 2866, 10, -3 }, { 95346, 10, -4 }, { 80006, 10, -4 }, { 7243, 10, -3 }, { 105512, 10, -4 }, { 113089, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 113271, 10, -4 }, { 14631, 10, -4 }, { 97315, 10, -4 }, { 103102, 10, -4 }, { 97566, 10, -4 }, { 113167, 10, -4 }, { 118954, 10, -4 }, { 110991, 10, -4 }, { 90106, 10, -4 }, { 119527, 10, -4 }, { 125313, 10, -4 }, { 113623, 10, -4 }, { 119556, 10, -4 }, { 12181, 10, -3 }, { 100926, 10, -4 }, { 3, 10, 0 }, { 135379, 10, -4 }, { 141165, 10, -4 }, { 84462, 10, -4 }, { 146198, 10, -4 }, { 9888, 10, -3 }, { 90887, 10, -4 }, { 52212, 10, -4 }, { 131845, 10, -4 }, { 122591, 10, -4 }, { 125382, 10, -4 } }, y { { -56659, 10, -4 }, { -24825, 10, -4 }, { 5753, 10, -4 }, { 15258, 10, -4 }, { 45836, 10, -4 }, { -434, 10, -4 }, { -69483, 10, -4 }, { -17382, 10, -4 }, { -64102, 10, -4 }, { 39649, 10, -4 }, { 22701, 10, -4 }, { 55341, 10, -4 }, { 1178, 10, -4 }, { 78476, 10, -4 }, { -80245, 10, -4 }, { -30206, 10, -4 }, { -11195, 10, -4 }, { 9877, 10, -4 }, { -45092, 10, -4 }, { -67373, 10, -4 }, { 28888, 10, -4 }, { 4996, 10, -3 }, { 74352, 10, -4 }, { -39711, 10, -4 }, { -41773, 10, -4 }, { -51278, 10, -4 }, { -13258, 10, -4 }, { 372, 10, -4 }, { -54326, 10, -4 }, { -47154, 10, -4 }, { -22763, 10, -4 }, { -7071, 10, -4 }, { -64326, 10, -4 }, { -169, 10, -3 }, { 26826, 10, -4 }, { -59326, 10, -4 }, { -5815, 10, -4 }, { -52535, 10, -4 }, { 1732, 10, -3 }, { 40455, 10, -4 }, { -50473, 10, -4 }, { -49326, 10, -4 }, { -5009, 10, -4 }, { 34268, 10, -4 }, { 33012, 10, -4 }, { 38393, 10, -4 }, { -69326, 10, -4 }, { -54326, 10, -4 }, { -57916, 10, -4 }, { -64326, 10, -4 }, { -7877, 10, -4 }, { -6204, 10, -3 }, { 35074, 10, -4 }, { 4496, 10, -4 }, { -12452, 10, -4 }, { 32206, 10, -4 }, { 57403, 10, -4 }, { 66908, 10, -4 }, { 6559, 10, -4 }, { -1039, 10, -3 }, { -55854, 10, -4 }, { -67421, 10, -4 }, { 44579, 10, -4 }, { 27631, 10, -4 }, { -884, 10, -4 }, { 68971, 10, -4 }, { -63296, 10, -4 }, { -74864, 10, -4 }, { 46642, 10, -4 }, { 29693, 10, -4 }, { -72802, 10, -4 }, { 39199, 10, -4 }, { -38432, 10, -4 }, { -35577, 10, -4 }, { -409, 10, -2 }, { -7364, 10, -4 }, { 4987, 10, -4 }, { -28927, 10, -4 }, { -10347, 10, -4 }, { -12824, 10, -4 }, { -1581, 10, -3 }, { 32719, 10, -4 }, { -59326, 10, -4 }, { -2538, 10, -4 }, { -62, 10, -4 }, { 11156, 10, -4 }, { -46642, 10, -4 }, { -39199, 10, -4 }, { -73266, 10, -4 }, { 4507, 10, -3 }, { -47196, 10, -4 }, { -4472, 10, -3 }, { -43126, 10, -4 }, { 24273, 10, -4 }, { 37545, 10, -4 }, { 40021, 10, -4 }, { 29736, 10, -4 }, { 2726, 10, -3 }, { -75526, 10, -4 }, { -51226, 10, -4 }, { 51239, 10, -4 }, { -67426, 10, -4 }, { 9111, 10, -4 }, { -18345, 10, -4 }, { 6563, 10, -3 }, { 12452, 10, -4 }, { -15004, 10, -4 }, { -4996, 10, -3 }, { -68699, 10, -4 }, { 49194, 10, -4 }, { 21738, 10, -4 }, { 62774, 10, -4 }, { 68097, 10, -4 }, { -62018, 10, -4 }, { -80757, 10, -4 }, { -1712, 10, -4 }, { 52535, 10, -4 }, { 25079, 10, -4 }, { -75376, 10, -4 }, { 40477, 10, -4 }, { 80245, 10, -4 }, { 73073, 10, -4 }, { 38371, 10, -4 }, { -3437, 10, -4 }, { 79754, 10, -4 }, { -78966, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 20, 20, 24, 26, 26, 27, 28, 29, 29, 33, 35, 38, 40, 42, 43, 43, 47, 48, 49, 49, 53, 53, 54, 55, 58, 59, 60, 61, 62, 63, 64, 67, 68, 69, 70 }, aid2 { 33, 36, 25, 29, 36, 37, 32, 33, 42, 47, 44, 41, 45, 48, 54, 55, 50, 50, 61, 62, 63, 64, 59, 60, 23, 65, 65, 67, 68, 69, 70, 71, 71, 72, 72 } } } } } }, 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 { 187, 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 16 }, { 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 14 }, { 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 26 }, { 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 '00000371F07FFC000000000000000000000000000001600000003060 C180000000005801F400001E00100800000C2CE19E063CCEF2C99200A80335F75C008280203122 2008D9A1BE6C980A76FEC291B394700866F611D8D807BFC9E08EA0000000000200004000000000 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-[[2-[[2-[[2-[(2-amino-3-hydroxy-propanoyl)amino]-3-pheny l-propanoyl]amino]-3-carboxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]ami no]-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-(1H-indol-3-ylmethyl)- 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-[[2-[[2-[[2-[(2-amino-3-hydroxy-1-oxopropyl)amino]-1-oxo -3-phenylpropyl]amino]-3-carboxy-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxop ropyl]amino]-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(1H-indol-3-y l)-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-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenyl propanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino] -4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(1H-indol-3-yl)-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-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenyl propanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino] -4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxoprop an-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-[[2-[[2-[[2-[(2-azanyl-3-oxidanyl-propanoyl)amino]-3-phe nyl-propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-(4-hydroxyph enyl)propanoyl]amino]-4-[[1-[[3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-p ropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-4-oxida nylidene-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-[[2-[[2-[[2-[(2-amino-3-hydroxy-propanoyl)amino]-3-pheny l-propanoyl]amino]-3-carboxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]ami no]-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-(1H-indol-3-ylmethyl)- 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/C49H54N8O15/c50-33(25-58)43(65)52-35(18-26-6-2-1- 3-7-26)44(66)55-38(22-41(61)62)47(69)53-36(19-27-10-14-30(59)15-11-27)45(67)56 -39(23-42(63)64)48(70)54-37(21-29-24-51-34-9-5-4-8-32(29)34)46(68)57-40(49(71) 72)20-28-12-16-31(60)17-13-28/h1-17,24,33,35-40,51,58-60H,18-23,25,50H2,(H,52, 65)(H,53,69)(H,54,70)(H,55,66)(H,56,67)(H,57,68)(H,61,62)(H,63,64)(H,71,72)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HZFAURBUPLTEDP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -24, 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 "994.37086305" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C49H54N8O15" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "995.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=C(C=C2)O)C( =O)NC(CC(=O)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)O)NC(=O) C(CO)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=C(C=C2)O)C( =O)NC(CC(=O)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)O)NC(=O) C(CO)N" }, { 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 { 389, 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 "994.37086305" } }, count { heavy-atom 72, atom-chiral 7, atom-chiral-def 0, atom-chiral-undef 7, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }