PC-Compounds ::= { { id { id cid 69622672 }, 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 }, element { o, o, o, o, o, o, 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, 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, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 20, 21, 21, 21, 23, 23, 23, 24, 24, 24, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 35, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 46, 46, 47, 47, 48, 48, 49, 50, 52, 52, 52 }, aid2 { 19, 22, 25, 36, 52, 36, 45, 97, 15, 19, 62, 17, 22, 67, 24, 25, 73, 34, 35, 82, 33, 51, 51, 98, 99, 51, 100, 101, 16, 18, 19, 53, 21, 22, 54, 23, 55, 56, 20, 25, 57, 28, 58, 59, 26, 60, 61, 30, 63, 64, 31, 65, 66, 27, 36, 68, 33, 69, 70, 29, 71, 72, 37, 38, 32, 35, 39, 40, 74, 75, 76, 34, 41, 77, 78, 44, 79, 42, 80, 43, 81, 46, 83, 47, 84, 48, 85, 45, 86, 45, 87, 49, 88, 50, 89, 50, 90, 49, 91, 92, 93, 94, 95, 96 }, order { double, double, double, single, single, double, 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, 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, double, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 16, top 18, bottom 19, below 53, parity any, type tetrahedral }, tetrahedral { center 15, above 7, top 21, bottom 22, below 54, parity any, type tetrahedral }, tetrahedral { center 17, above 8, top 20, bottom 25, below 57, parity any, type tetrahedral }, tetrahedral { center 24, above 9, top 27, bottom 36, below 68, 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 }, conformers { { x { { 84993, 10, -4 }, { 81886, 10, -4 }, { 79244, 10, -4 }, { 76138, 10, -4 }, { 63246, 10, -4 }, { 103632, 10, -4 }, { 101456, 10, -4 }, { 85458, 10, -4 }, { 62781, 10, -4 }, { 46783, 10, -4 }, { 68529, 10, -4 }, { 64957, 10, -4 }, { 52066, 10, -4 }, { 97884, 10, -4 }, { 98349, 10, -4 }, { 107669, 10, -4 }, { 75673, 10, -4 }, { 91206, 10, -4 }, { 94778, 10, -4 }, { 68994, 10, -4 }, { 105028, 10, -4 }, { 88564, 10, -4 }, { 110776, 10, -4 }, { 59674, 10, -4 }, { 72566, 10, -4 }, { 72101, 10, -4 }, { 49889, 10, -4 }, { 94312, 10, -4 }, { 46783, 10, -4 }, { 114813, 10, -4 }, { 120561, 10, -4 }, { 3732, 10, -3 }, { 65422, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 66353, 10, -4 }, { 87634, 10, -4 }, { 104097, 10, -4 }, { 11792, 10, -3 }, { 121491, 10, -4 }, { 2866, 10, -3 }, { 90741, 10, -4 }, { 107204, 10, -4 }, { 2866, 10, -3 }, { 100526, 10, -4 }, { 127705, 10, -4 }, { 131276, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 134383, 10, -4 }, { 61851, 10, -4 }, { 82816, 10, -4 }, { 9981, 10, -3 }, { 94209, 10, -4 }, { 107875, 10, -4 }, { 113807, 10, -4 }, { 79813, 10, -4 }, { 85737, 10, -4 }, { 8738, 10, -3 }, { 63525, 10, -4 }, { 65169, 10, -4 }, { 107523, 10, -4 }, { 99764, 10, -4 }, { 10734, 10, -3 }, { 11057, 10, -3 }, { 104638, 10, -4 }, { 89598, 10, -4 }, { 55534, 10, -4 }, { 7757, 10, -3 }, { 75926, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 5864, 10, -3 }, { 12184, 10, -3 }, { 126628, 10, -4 }, { 119282, 10, -4 }, { 59953, 10, -4 }, { 61597, 10, -4 }, { 58819, 10, -4 }, { 81567, 10, -4 }, { 108238, 10, -4 }, { 48709, 10, -4 }, { 113779, 10, -4 }, { 119565, 10, -4 }, { 2866, 10, -3 }, { 866, 10, -2 }, { 113271, 10, -4 }, { 2866, 10, -3 }, { 129631, 10, -4 }, { 135417, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 14045, 10, -3 }, { 78202, 10, -4 }, { 86957, 10, -4 }, { 87431, 10, -4 }, { 99492, 10, -4 }, { 60817, 10, -4 }, { 71024, 10, -4 }, { 47925, 10, -4 }, { 5014, 10, -3 } }, y { { 10749, 10, -4 }, { 1244, 10, -4 }, { -34715, 10, -4 }, { -4422, 10, -3 }, { -55788, 10, -4 }, { 6778, 10, -3 }, { 5368, 10, -4 }, { -15705, 10, -4 }, { -29334, 10, -4 }, { -66502, 10, -4 }, { 1613, 10, -3 }, { 33078, 10, -4 }, { 2151, 10, -3 }, { 22316, 10, -4 }, { -4137, 10, -4 }, { 24378, 10, -4 }, { -17767, 10, -4 }, { 29759, 10, -4 }, { 12811, 10, -4 }, { -10324, 10, -4 }, { -1158, 10, -3 }, { -6199, 10, -4 }, { 33884, 10, -4 }, { -38839, 10, -4 }, { -27272, 10, -4 }, { -819, 10, -4 }, { -40902, 10, -4 }, { 39264, 10, -4 }, { -50407, 10, -4 }, { -9518, 10, -4 }, { 35946, 10, -4 }, { -53454, 10, -4 }, { 6624, 10, -4 }, { -63454, 10, -4 }, { -58454, 10, -4 }, { -46282, 10, -4 }, { 46707, 10, -4 }, { 41327, 10, -4 }, { -13, 10, -4 }, { -16961, 10, -4 }, { -48454, 10, -4 }, { 56213, 10, -4 }, { 50832, 10, -4 }, { -68454, 10, -4 }, { 58275, 10, -4 }, { 2049, 10, -4 }, { -14899, 10, -4 }, { -53454, 10, -4 }, { -63454, 10, -4 }, { -5394, 10, -4 }, { 23573, 10, -4 }, { -51663, 10, -4 }, { 28209, 10, -4 }, { 477, 10, -4 }, { 18182, 10, -4 }, { 23505, 10, -4 }, { -22382, 10, -4 }, { 32679, 10, -4 }, { 2488, 10, -3 }, { -7404, 10, -4 }, { -15203, 10, -4 }, { 6647, 10, -4 }, { -14857, 10, -4 }, { -17333, 10, -4 }, { 4008, 10, -3 }, { 34757, 10, -4 }, { -20319, 10, -4 }, { -34225, 10, -4 }, { -3739, 10, -4 }, { 406, 10, -3 }, { -34705, 10, -4 }, { -40028, 10, -4 }, { -2472, 10, -3 }, { 29879, 10, -4 }, { 37224, 10, -4 }, { 42012, 10, -4 }, { 9545, 10, -4 }, { 1745, 10, -4 }, { -58454, 10, -4 }, { 45429, 10, -4 }, { 36712, 10, -4 }, { -72395, 10, -4 }, { 4602, 10, -4 }, { -22854, 10, -4 }, { -42254, 10, -4 }, { 60827, 10, -4 }, { 5211, 10, -3 }, { -74654, 10, -4 }, { 7943, 10, -4 }, { -19514, 10, -4 }, { -50354, 10, -4 }, { -66554, 10, -4 }, { -4115, 10, -4 }, { -55804, 10, -4 }, { -56278, 10, -4 }, { -47523, 10, -4 }, { 72395, 10, -4 }, { 37692, 10, -4 }, { 34356, 10, -4 }, { 26125, 10, -4 }, { 15617, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 14, 15, 17, 24, 28, 28, 29, 29, 30, 30, 32, 32, 34, 37, 38, 39, 40, 41, 42, 43, 44, 46, 47, 48 }, aid2 { 34, 35, 16, 21, 20, 27, 37, 38, 32, 35, 39, 40, 34, 41, 44, 42, 43, 46, 47, 48, 45, 45, 49, 50, 50, 49 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 117, 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 7 }, { 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 7 }, { 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 20 }, { 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 '00000371F07FB8000000000000000000000000000001600000003060 C000000000005801F400001E00100800000D2CC19E063FCEF2C99600A80335F77C008280213122 2008D9A1BE6C980A66F2C291B395700864D611D8D80798D9F28EA0000000000200004000000000 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 "methyl 2-[[5-guanidino-2-[[2-[2-[(4-hydroxyphenyl)methyl]pentanoylamino]-3-phenyl-pr opanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate" }, { 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 "2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[(4-hydroxypheny l)methyl]-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxopentyl]amino]-3- (1H-indol-3-yl)propanoic acid methyl ester" }, { 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 "methyl 2-[[5-(diaminomethylideneamino)-2-[[2-[2-[(4-hydroxyphenyl)methyl]pentanoylam ino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoa te" }, { 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 "methyl 2-[[5-(diaminomethylideneamino)-2-[[2-[2-[(4-hydroxyphenyl)methyl]pentanoylam ino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate" }, { 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 "methyl 2-[[5-[bis(azanyl)methylideneamino]-2-[[2-[2-[(4-hydroxyphenyl)methyl]pentano ylamino]-3-phenyl-propanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate" }, { 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 "2-[[5-guanidino-2-[[2-[2-(4-hydroxybenzyl)pentanoylamino]- 3-phenyl-propanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propionic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C39H49N7O6/c1-3-10-27(21-26-16-18-29(47)19-17-26) 35(48)45-33(22-25-11-5-4-6-12-25)37(50)44-32(15-9-20-42-39(40)41)36(49)46-34(3 8(51)52-2)23-28-24-43-31-14-8-7-13-30(28)31/h4-8,11-14,16-19,24,27,32-34,43,47 H,3,9-10,15,20-23H2,1-2H3,(H,44,50)(H,45,48)(H,46,49)(H4,40,41,42)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WTCVEFFBWBUXBK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 45, 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 "711.37443231" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C39H49N7O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "711.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N )N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N )N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)OC" }, { 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 { 214, 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 "711.37443231" } }, count { heavy-atom 52, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }