PC-Compounds ::= { { id { id cid 75243488 }, 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 }, element { 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, 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, 5, 6, 7, 7, 8, 8, 9, 10, 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, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 26, 26, 26, 27, 27, 30, 30, 30, 31, 32, 33, 33, 34, 34, 34, 35, 35, 36, 36, 37, 37, 38, 39, 39, 40, 40, 41, 41, 42, 42, 42, 43, 43, 44, 45, 45, 46, 46, 48, 48, 48, 49, 49, 50, 50, 52, 52, 53, 53, 55, 57, 57, 58, 58 }, aid2 { 25, 28, 29, 38, 47, 97, 47, 51, 100, 56, 103, 54, 55, 58, 104, 20, 25, 63, 22, 29, 67, 31, 32, 71, 26, 38, 72, 28, 34, 73, 39, 55, 89, 54, 98, 99, 57, 101, 102, 21, 28, 59, 23, 60, 61, 24, 25, 62, 27, 32, 33, 64, 65, 29, 30, 66, 31, 35, 36, 68, 69, 37, 70, 40, 41, 42, 47, 74, 43, 75, 45, 46, 44, 76, 39, 48, 77, 49, 78, 50, 79, 54, 80, 81, 44, 82, 83, 52, 84, 53, 85, 86, 87, 88, 51, 90, 51, 91, 56, 92, 56, 93, 57, 58, 94, 95, 96 }, order { double, double, double, double, single, single, double, single, single, 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, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 20, above 12, top 21, bottom 28, below 59, parity any, type tetrahedral }, tetrahedral { center 22, above 13, top 24, bottom 25, below 62, parity any, type tetrahedral }, tetrahedral { center 26, above 15, top 29, bottom 30, below 66, parity any, type tetrahedral }, tetrahedral { center 34, above 16, top 42, bottom 47, below 74, parity any, type tetrahedral }, tetrahedral { center 39, above 17, top 38, bottom 48, below 77, parity any, type tetrahedral }, tetrahedral { center 57, above 19, top 55, bottom 58, below 94, 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 }, conformers { { x { { 63496, 10, -4 }, { 80425, 10, -4 }, { 56818, 10, -4 }, { 39889, 10, -4 }, { 116458, 10, -4 }, { 112886, 10, -4 }, { 98599, 10, -4 }, { 31034, 10, -4 }, { 113352, 10, -4 }, { 58994, 10, -4 }, { 26067, 10, -4 }, { 79959, 10, -4 }, { 69709, 10, -4 }, { 63961, 10, -4 }, { 56352, 10, -4 }, { 93316, 10, -4 }, { 46102, 10, -4 }, { 10046, 10, -3 }, { 45637, 10, -4 }, { 76853, 10, -4 }, { 67068, 10, -4 }, { 76388, 10, -4 }, { 63961, 10, -4 }, { 86173, 10, -4 }, { 73281, 10, -4 }, { 53246, 10, -4 }, { 54499, 10, -4 }, { 83531, 10, -4 }, { 59924, 10, -4 }, { 43461, 10, -4 }, { 54499, 10, -4 }, { 69797, 10, -4 }, { 89279, 10, -4 }, { 99995, 10, -4 }, { 45839, 10, -4 }, { 40354, 10, -4 }, { 45839, 10, -4 }, { 49674, 10, -4 }, { 5278, 10, -3 }, { 99064, 10, -4 }, { 82601, 10, -4 }, { 96888, 10, -4 }, { 37178, 10, -4 }, { 37178, 10, -4 }, { 47032, 10, -4 }, { 30569, 10, -4 }, { 10978, 10, -3 }, { 62566, 10, -4 }, { 102171, 10, -4 }, { 85708, 10, -4 }, { 95492, 10, -4 }, { 43926, 10, -4 }, { 27462, 10, -4 }, { 103567, 10, -4 }, { 49209, 10, -4 }, { 34141, 10, -4 }, { 4253, 10, -3 }, { 32745, 10, -4 }, { 8292, 10, -3 }, { 66862, 10, -4 }, { 6093, 10, -3 }, { 70321, 10, -4 }, { 86026, 10, -4 }, { 86378, 10, -4 }, { 92311, 10, -4 }, { 59312, 10, -4 }, { 71635, 10, -4 }, { 43255, 10, -4 }, { 37322, 10, -4 }, { 75997, 10, -4 }, { 65887, 10, -4 }, { 62419, 10, -4 }, { 95242, 10, -4 }, { 101921, 10, -4 }, { 45839, 10, -4 }, { 45839, 10, -4 }, { 46714, 10, -4 }, { 103205, 10, -4 }, { 76534, 10, -4 }, { 91419, 10, -4 }, { 93063, 10, -4 }, { 31809, 10, -4 }, { 31809, 10, -4 }, { 53099, 10, -4 }, { 26428, 10, -4 }, { 63844, 10, -4 }, { 68632, 10, -4 }, { 61287, 10, -4 }, { 40035, 10, -4 }, { 108238, 10, -4 }, { 81567, 10, -4 }, { 48066, 10, -4 }, { 21396, 10, -4 }, { 3839, 10, -3 }, { 27482, 10, -4 }, { 35058, 10, -4 }, { 122525, 10, -4 }, { 104601, 10, -4 }, { 94393, 10, -4 }, { 104666, 10, -4 }, { 41496, 10, -4 }, { 51704, 10, -4 }, { 24967, 10, -4 }, { 2, 10, 0 } }, y { { -15289, 10, -4 }, { -47123, 10, -4 }, { -7846, 10, -4 }, { 23988, 10, -4 }, { -4838, 10, -3 }, { -31431, 10, -4 }, { 36362, 10, -4 }, { -30981, 10, -4 }, { -57885, 10, -4 }, { 54566, 10, -4 }, { 65328, 10, -4 }, { -2067, 10, -3 }, { 3722, 10, -4 }, { -57837, 10, -4 }, { 18608, 10, -4 }, { -35556, 10, -4 }, { 42999, 10, -4 }, { -69452, 10, -4 }, { 69452, 10, -4 }, { -30175, 10, -4 }, { -32237, 10, -4 }, { -3722, 10, -4 }, { -41742, 10, -4 }, { -1659, 10, -4 }, { -13227, 10, -4 }, { 9102, 10, -4 }, { -4479, 10, -3 }, { -37618, 10, -4 }, { 1659, 10, -4 }, { 704, 10, -3 }, { -5479, 10, -3 }, { -4979, 10, -3 }, { 7846, 10, -4 }, { -42999, 10, -4 }, { -3979, 10, -3 }, { -2465, 10, -4 }, { -5979, 10, -3 }, { 26051, 10, -4 }, { 35556, 10, -4 }, { 9908, 10, -4 }, { 15289, 10, -4 }, { -52504, 10, -4 }, { -4479, 10, -3 }, { -5479, 10, -3 }, { -9908, 10, -4 }, { -4527, 10, -4 }, { -40937, 10, -4 }, { 37618, 10, -4 }, { 19413, 10, -4 }, { 24794, 10, -4 }, { 26856, 10, -4 }, { -19413, 10, -4 }, { -14032, 10, -4 }, { -59947, 10, -4 }, { 52504, 10, -4 }, { -21476, 10, -4 }, { 59947, 10, -4 }, { 57885, 10, -4 }, { -28896, 10, -4 }, { -2604, 10, -3 }, { -31364, 10, -4 }, { -5, 10, -1 }, { -19391, 10, -4 }, { -7856, 10, -4 }, { -2533, 10, -4 }, { 10381, 10, -4 }, { 9615, 10, -4 }, { 13237, 10, -4 }, { 7914, 10, -4 }, { -4979, 10, -3 }, { -6373, 10, -3 }, { 19886, 10, -4 }, { -29662, 10, -4 }, { -37106, 10, -4 }, { -3359, 10, -3 }, { -6599, 10, -3 }, { 34277, 10, -4 }, { 5293, 10, -4 }, { 1401, 10, -3 }, { -49584, 10, -4 }, { -57383, 10, -4 }, { -4169, 10, -3 }, { -5789, 10, -3 }, { -863, 10, -3 }, { 87, 10, -4 }, { 31551, 10, -4 }, { 38896, 10, -4 }, { 43685, 10, -4 }, { 4172, 10, -3 }, { 20692, 10, -4 }, { 29409, 10, -4 }, { -24028, 10, -4 }, { -15311, 10, -4 }, { 64562, 10, -4 }, { 54608, 10, -4 }, { 52132, 10, -4 }, { -47101, 10, -4 }, { -74067, 10, -4 }, { -70731, 10, -4 }, { 3764, 10, -3 }, { 74067, 10, -4 }, { 70731, 10, -4 }, { -32259, 10, -4 }, { 64049, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy }, aid1 { 14, 14, 20, 22, 23, 23, 26, 27, 27, 31, 33, 33, 34, 35, 36, 36, 37, 39, 40, 41, 43, 45, 46, 49, 50, 52, 53, 57 }, aid2 { 31, 32, 21, 24, 27, 32, 30, 31, 35, 37, 40, 41, 42, 43, 45, 46, 44, 48, 49, 50, 44, 52, 53, 51, 51, 56, 56, 19 } } } } } }, 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 { 144, 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 12 }, { 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 12 }, { 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 '00000371F07FFC000000000000000000000000000001600000003060 C000000000005801F400001E00100800000C2CE19E063ECEF2C99200A80335F75C008280203122 2008D9A1BE6C980A76FEC2D1B394700866F611D8D807BFC9E08EA0000000000200004000000000 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 "4-amino-2-[[2-[[2-[[2-[2-[(2-amino-3-hydroxy-propanoyl)ami no]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)prop anoyl]amino]-3-(1H-indol-3-yl)propanoyl]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 "4-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxy-1-oxopropyl) amino]-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(4-hydroxyp henyl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]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 "4-amino-2-[[2-[[2-[[2-[2-[(2-amino-3-hydroxypropanoyl)amin o]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propa noyl]amino]-3-(1H-indol-3-yl)propanoyl]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 "4-amino-2-[[2-[[2-[[2-[2-[(2-amino-3-hydroxypropanoyl)amin o]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propa noyl]amino]-3-(1H-indol-3-yl)propanoyl]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 "4-azanyl-2-[[2-[[2-[[2-[2-[(2-azanyl-3-oxidanyl-propanoyl) amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)p ropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]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 "4-amino-2-[[2-[[2-[[2-[2-[(2-amino-3-hydroxy-propanoyl)ami no]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)prop anoyl]amino]-3-(1H-indol-3-yl)propanoyl]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/C39H46N8O11/c1-20(43-35(53)27(40)19-48)34(52)44-2 9(14-21-6-10-24(49)11-7-21)36(54)45-30(15-22-8-12-25(50)13-9-22)37(55)46-31(38 (56)47-32(39(57)58)17-33(41)51)16-23-18-42-28-5-3-2-4-26(23)28/h2-13,18,20,27, 29-32,42,48-50H,14-17,19,40H2,1H3,(H2,41,51)(H,43,53)(H,44,52)(H,45,54)(H,46,5 5)(H,47,56)(H,57,58)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XFUIRGITUHAIHZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -35, 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 "802.32860431" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C39H46N8O11" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "802.8" }, { 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(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC (CC3=CNC4=CC=CC=C43)C(=O)NC(CC(=O)N)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 "CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC (CC3=CNC4=CC=CC=C43)C(=O)NC(CC(=O)N)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 { 328, 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 "802.32860431" } }, count { heavy-atom 58, 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 } } }