PC-Compounds ::= { { id { id cid 69795687 }, 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 }, element { o, o, o, o, o, o, o, o, n, n, n, n, 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, 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, 4, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 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, 26, 29, 29, 29, 30, 30, 30, 32, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 36, 37, 37, 38, 38, 38, 40, 41, 41, 42, 44, 44, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 54, 54, 55, 55, 57, 57, 58, 58 }, aid2 { 27, 28, 31, 43, 105, 39, 43, 56, 106, 59, 107, 21, 27, 67, 22, 31, 75, 25, 28, 76, 24, 39, 79, 40, 42, 86, 36, 95, 96, 37, 60, 51, 61, 60, 108, 109, 60, 110, 111, 61, 112, 113, 61, 114, 115, 23, 28, 62, 26, 27, 63, 29, 64, 65, 31, 32, 66, 30, 43, 68, 34, 69, 70, 37, 71, 72, 33, 73, 74, 41, 77, 78, 35, 42, 46, 47, 40, 45, 38, 39, 80, 81, 82, 44, 83, 84, 48, 49, 50, 85, 51, 87, 88, 52, 89, 54, 90, 55, 91, 53, 92, 57, 93, 58, 94, 97, 98, 53, 99, 100, 56, 101, 56, 102, 59, 103, 59, 104 }, order { double, 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, double, 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, double, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 21, above 9, top 23, bottom 28, below 62, parity any, type tetrahedral }, tetrahedral { center 22, above 10, top 26, bottom 27, below 63, parity any, type tetrahedral }, tetrahedral { center 24, above 12, top 31, bottom 32, below 66, parity any, type tetrahedral }, tetrahedral { center 25, above 11, top 30, bottom 43, below 68, parity any, type tetrahedral }, tetrahedral { center 36, above 14, top 38, bottom 39, below 80, 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 }, conformers { { x { { 81886, 10, -4 }, { 79244, 10, -4 }, { 84993, 10, -4 }, { 76138, 10, -4 }, { 104097, 10, -4 }, { 63246, 10, -4 }, { 144168, 10, -4 }, { 141628, 10, -4 }, { 85458, 10, -4 }, { 101456, 10, -4 }, { 62781, 10, -4 }, { 91206, 10, -4 }, { 46783, 10, -4 }, { 90741, 10, -4 }, { 68529, 10, -4 }, { 67599, 10, -4 }, { 64957, 10, -4 }, { 52066, 10, -4 }, { 64027, 10, -4 }, { 8049, 10, -3 }, { 75673, 10, -4 }, { 98349, 10, -4 }, { 68994, 10, -4 }, { 97884, 10, -4 }, { 59674, 10, -4 }, { 105028, 10, -4 }, { 88564, 10, -4 }, { 72566, 10, -4 }, { 72101, 10, -4 }, { 49889, 10, -4 }, { 94778, 10, -4 }, { 107669, 10, -4 }, { 46783, 10, -4 }, { 114813, 10, -4 }, { 3732, 10, -3 }, { 87634, 10, -4 }, { 65422, 10, -4 }, { 77849, 10, -4 }, { 94312, 10, -4 }, { 3732, 10, -3 }, { 116159, 10, -4 }, { 52619, 10, -4 }, { 66353, 10, -4 }, { 7117, 10, -3 }, { 2866, 10, -3 }, { 11792, 10, -3 }, { 121491, 10, -4 }, { 2866, 10, -3 }, { 12498, 10, -3 }, { 115827, 10, -4 }, { 74277, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 127705, 10, -4 }, { 131276, 10, -4 }, { 134383, 10, -4 }, { 13347, 10, -3 }, { 124317, 10, -4 }, { 133138, 10, -4 }, { 61851, 10, -4 }, { 70705, 10, -4 }, { 79813, 10, -4 }, { 94209, 10, -4 }, { 63525, 10, -4 }, { 65169, 10, -4 }, { 9981, 10, -3 }, { 89598, 10, -4 }, { 55534, 10, -4 }, { 99764, 10, -4 }, { 10734, 10, -3 }, { 7757, 10, -3 }, { 75926, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 107523, 10, -4 }, { 5864, 10, -3 }, { 10644, 10, -3 }, { 105357, 10, -4 }, { 85139, 10, -4 }, { 93701, 10, -4 }, { 59953, 10, -4 }, { 61597, 10, -4 }, { 72585, 10, -4 }, { 80162, 10, -4 }, { 58819, 10, -4 }, { 48709, 10, -4 }, { 65701, 10, -4 }, { 67345, 10, -4 }, { 2866, 10, -3 }, { 113779, 10, -4 }, { 119565, 10, -4 }, { 2866, 10, -3 }, { 125186, 10, -4 }, { 110358, 10, -4 }, { 866, 10, -2 }, { 96807, 10, -4 }, { 79746, 10, -4 }, { 78103, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 129631, 10, -4 }, { 135417, 10, -4 }, { 138939, 10, -4 }, { 124111, 10, -4 }, { 80279, 10, -4 }, { 148309, 10, -4 }, { 147097, 10, -4 }, { 60817, 10, -4 }, { 71024, 10, -4 }, { 47925, 10, -4 }, { 5014, 10, -3 }, { 65953, 10, -4 }, { 5796, 10, -3 }, { 82416, 10, -4 }, { 84631, 10, -4 } }, y { { -8498, 10, -4 }, { -44457, 10, -4 }, { 1007, 10, -4 }, { -53962, 10, -4 }, { 31585, 10, -4 }, { -65529, 10, -4 }, { -13073, 10, -4 }, { 35775, 10, -4 }, { -25446, 10, -4 }, { -4374, 10, -4 }, { -39076, 10, -4 }, { 20018, 10, -4 }, { -76243, 10, -4 }, { 46471, 10, -4 }, { 6388, 10, -4 }, { 59295, 10, -4 }, { 23336, 10, -4 }, { 11769, 10, -4 }, { 76243, 10, -4 }, { 70862, 10, -4 }, { -27508, 10, -4 }, { -13879, 10, -4 }, { -20065, 10, -4 }, { 12575, 10, -4 }, { -48581, 10, -4 }, { -21322, 10, -4 }, { -15941, 10, -4 }, { -37014, 10, -4 }, { -1056, 10, -3 }, { -50643, 10, -4 }, { 3069, 10, -4 }, { 14637, 10, -4 }, { -60148, 10, -4 }, { -1926, 10, -3 }, { -63196, 10, -4 }, { 36966, 10, -4 }, { -3117, 10, -4 }, { 34904, 10, -4 }, { 29523, 10, -4 }, { -73196, 10, -4 }, { 19921, 10, -4 }, { -68196, 10, -4 }, { -56024, 10, -4 }, { 42347, 10, -4 }, { -58196, 10, -4 }, { -9754, 10, -4 }, { -26703, 10, -4 }, { -78196, 10, -4 }, { 15211, 10, -4 }, { 29916, 10, -4 }, { 51852, 10, -4 }, { -63196, 10, -4 }, { -73196, 10, -4 }, { -7692, 10, -4 }, { -2464, 10, -3 }, { -15135, 10, -4 }, { 20496, 10, -4 }, { 352, 10, -2 }, { 3049, 10, -3 }, { 13831, 10, -4 }, { 688, 10, -2 }, { -32123, 10, -4 }, { -9264, 10, -4 }, { -17145, 10, -4 }, { -24944, 10, -4 }, { 18468, 10, -4 }, { -30061, 10, -4 }, { -43966, 10, -4 }, { -24598, 10, -4 }, { -27074, 10, -4 }, { -1348, 10, -3 }, { -5681, 10, -4 }, { -44447, 10, -4 }, { -4977, 10, -3 }, { -3095, 10, -4 }, { -34461, 10, -4 }, { 856, 10, -3 }, { 20389, 10, -4 }, { 18739, 10, -4 }, { 38244, 10, -4 }, { -197, 10, -4 }, { -7996, 10, -4 }, { 31627, 10, -4 }, { 29151, 10, -4 }, { -68196, 10, -4 }, { -82136, 10, -4 }, { 45267, 10, -4 }, { 37468, 10, -4 }, { -51996, 10, -4 }, { -514, 10, -3 }, { -32596, 10, -4 }, { -84396, 10, -4 }, { 9015, 10, -4 }, { 32836, 10, -4 }, { 51086, 10, -4 }, { 4775, 10, -3 }, { 48932, 10, -4 }, { 56731, 10, -4 }, { -60096, 10, -4 }, { -76296, 10, -4 }, { -1799, 10, -4 }, { -29255, 10, -4 }, { 17576, 10, -4 }, { 41397, 10, -4 }, { -58576, 10, -4 }, { -17688, 10, -4 }, { 32855, 10, -4 }, { 27951, 10, -4 }, { 24615, 10, -4 }, { 16384, 10, -4 }, { 5876, 10, -4 }, { 82136, 10, -4 }, { 74964, 10, -4 }, { 76756, 10, -4 }, { 66248, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 21, 22, 24, 25, 33, 33, 34, 34, 35, 35, 36, 40, 41, 41, 45, 46, 47, 48, 49, 50, 52, 54, 55, 57, 58 }, aid2 { 40, 42, 23, 26, 32, 30, 35, 42, 46, 47, 40, 45, 14, 48, 49, 50, 52, 54, 55, 53, 57, 58, 53, 56, 56, 59, 59 } } } } } }, 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 { 149, 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 13 }, { 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 23 }, { 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 C000000000005801F400001E00100800000C2CC19E043DCEF2C99200A80335F77C008280213122 2008D9A1BE6C980A66F2C291B394700864D611D8D80798D9F28EA0000000000200004000000000 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 "2-[[2-[[2-[[2-[(2-amino-5-guanidino-pentanoyl)amino]-3-(4- hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino -pentanoyl]amino]-3-(1H-indol-3-yl)propanoic 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 "2-[[2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)-1-oxop entyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxop ropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-(1H-indol-3-yl)p ropanoic 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 "2-[[2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentano yl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]ami no]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propan oic 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 "2-[[2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentano yl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]ami no]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic 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 "2-[[2-[[2-[[2-[[2-azanyl-5-[bis(azanyl)methylideneamino]pe ntanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoy l]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(1H-indol-3-yl)prop anoic 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 "2-[[2-[[2-[[2-[(2-amino-5-guanidino-pentanoyl)amino]-3-(4- hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino -pentanoyl]amino]-3-(1H-indol-3-yl)propionic 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/C41H54N12O8/c42-29(6-3-17-47-40(43)44)35(56)51-32 (19-23-9-13-26(54)14-10-23)38(59)52-33(20-24-11-15-27(55)16-12-24)37(58)50-31( 8-4-18-48-41(45)46)36(57)53-34(39(60)61)21-25-22-49-30-7-2-1-5-28(25)30/h1-2,5 ,7,9-16,22,29,31-34,49,54-55H,3-4,6,8,17-21,42H2,(H,50,58)(H,51,56)(H,52,59)(H ,53,57)(H,60,61)(H4,43,44,47)(H4,45,46,48)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GGYVUDMEBYSCJI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -31, 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 "842.41875673" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C41H54N12O8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "842.9" }, { 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=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C( CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CCCN=C(N)N)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=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C( CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CCCN=C(N)N)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 { 365, 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 "842.41875673" } }, count { heavy-atom 61, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }