PC-Compounds ::= { { id { id cid 440775 }, 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, o, o, o, o, o, 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, 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, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 39, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 48, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51, 51, 52, 52, 52 }, aid2 { 53, 97, 54, 98, 55, 99, 56, 100, 53, 54, 55, 56, 57, 101, 58, 102, 59, 103, 60, 104, 57, 58, 59, 60, 21, 25, 69, 22, 26, 70, 23, 27, 71, 24, 28, 72, 30, 33, 31, 34, 32, 35, 29, 36, 31, 37, 29, 38, 30, 39, 32, 40, 61, 62, 63, 64, 65, 66, 67, 68, 37, 41, 38, 42, 39, 43, 40, 44, 45, 46, 47, 48, 49, 73, 74, 50, 75, 76, 51, 77, 78, 52, 79, 80, 53, 81, 82, 54, 83, 84, 55, 85, 86, 56, 87, 88, 57, 89, 90, 58, 91, 92, 59, 93, 94, 60, 95, 96 }, order { single, single, single, single, single, single, single, single, double, double, double, double, single, single, single, single, single, single, single, single, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 { { 65895, 10, -4 }, { 25718, 10, -4 }, { 136808, 10, -4 }, { 93224, 10, -4 }, { 82379, 10, -4 }, { 32413, 10, -4 }, { 130044, 10, -4 }, { 77508, 10, -4 }, { 90084, 10, -4 }, { 33538, 10, -4 }, { 125013, 10, -4 }, { 44172, 10, -4 }, { 104034, 10, -4 }, { 24878, 10, -4 }, { 135503, 10, -4 }, { 58122, 10, -4 }, { 81245, 10, -4 }, { 66211, 10, -4 }, { 96263, 10, -4 }, { 8091, 10, -3 }, { 89265, 10, -4 }, { 60535, 10, -4 }, { 101938, 10, -4 }, { 72891, 10, -4 }, { 73226, 10, -4 }, { 60535, 10, -4 }, { 102273, 10, -4 }, { 89265, 10, -4 }, { 63214, 10, -4 }, { 99276, 10, -4 }, { 63549, 10, -4 }, { 98942, 10, -4 }, { 86251, 10, -4 }, { 50858, 10, -4 }, { 111632, 10, -4 }, { 75904, 10, -4 }, { 76239, 10, -4 }, { 50858, 10, -4 }, { 111632, 10, -4 }, { 85916, 10, -4 }, { 92178, 10, -4 }, { 42198, 10, -4 }, { 119589, 10, -4 }, { 69977, 10, -4 }, { 69532, 10, -4 }, { 429, 10, -2 }, { 119617, 10, -4 }, { 91672, 10, -4 }, { 88167, 10, -4 }, { 42198, 10, -4 }, { 118322, 10, -4 }, { 60038, 10, -4 }, { 72602, 10, -4 }, { 33677, 10, -4 }, { 128823, 10, -4 }, { 87468, 10, -4 }, { 94095, 10, -4 }, { 33538, 10, -4 }, { 12628, 10, -3 }, { 54111, 10, -4 }, { 57039, 10, -4 }, { 62657, 10, -4 }, { 99736, 10, -4 }, { 105437, 10, -4 }, { 57384, 10, -4 }, { 62947, 10, -4 }, { 99547, 10, -4 }, { 105106, 10, -4 }, { 81164, 10, -4 }, { 72411, 10, -4 }, { 90066, 10, -4 }, { 80926, 10, -4 }, { 9734, 10, -3 }, { 96458, 10, -4 }, { 40078, 10, -4 }, { 36092, 10, -4 }, { 12243, 10, -3 }, { 125509, 10, -4 }, { 75533, 10, -4 }, { 68231, 10, -4 }, { 65725, 10, -4 }, { 64052, 10, -4 }, { 47454, 10, -4 }, { 39547, 10, -4 }, { 115081, 10, -4 }, { 122992, 10, -4 }, { 96045, 10, -4 }, { 96759, 10, -4 }, { 83006, 10, -4 }, { 83888, 10, -4 }, { 44319, 10, -4 }, { 48304, 10, -4 }, { 115481, 10, -4 }, { 112402, 10, -4 }, { 54483, 10, -4 }, { 61784, 10, -4 }, { 67798, 10, -4 }, { 2, 10, 0 }, { 136051, 10, -4 }, { 99399, 10, -4 }, { 93759, 10, -4 }, { 28169, 10, -4 }, { 129947, 10, -4 }, { 40497, 10, -4 } }, y { { -46904, 10, -4 }, { 2008, 10, -3 }, { -5977, 10, -4 }, { 61975, 10, -4 }, { -41587, 10, -4 }, { 4105, 10, -4 }, { 9969, 10, -4 }, { 54693, 10, -4 }, { -56981, 10, -4 }, { -28177, 10, -4 }, { 44122, 10, -4 }, { 50441, 10, -4 }, { -46714, 10, -4 }, { -13177, 10, -4 }, { 3034, 10, -3 }, { 60708, 10, -4 }, { -6866, 10, -4 }, { 6829, 10, -4 }, { 6829, 10, -4 }, { 20524, 10, -4 }, { -12876, 10, -4 }, { -855, 10, -4 }, { 14849, 10, -4 }, { 2687, 10, -3 }, { -13211, 10, -4 }, { 14514, 10, -4 }, { -52, 10, -3 }, { 27204, 10, -4 }, { 24191, 10, -4 }, { -10197, 10, -4 }, { -10197, 10, -4 }, { 24191, 10, -4 }, { -22553, 10, -4 }, { 1823, 10, -4 }, { 1217, 10, -3 }, { 36546, 10, -4 }, { -22553, 10, -4 }, { 11835, 10, -4 }, { 2158, 10, -4 }, { 36546, 10, -4 }, { -30607, 10, -4 }, { -3177, 10, -4 }, { 18227, 10, -4 }, { 446, 10, -2 }, { -2997, 10, -3 }, { 1789, 10, -3 }, { -3862, 10, -4 }, { 44724, 10, -4 }, { -39767, 10, -4 }, { -13177, 10, -4 }, { 28146, 10, -4 }, { 43494, 10, -4 }, { -39487, 10, -4 }, { 14025, 10, -4 }, { 43, 10, -4 }, { 53797, 10, -4 }, { -47821, 10, -4 }, { -18177, 10, -4 }, { 34203, 10, -4 }, { 51548, 10, -4 }, { 24748, 10, -4 }, { 30366, 10, -4 }, { -1638, 10, -3 }, { -10897, 10, -4 }, { -10862, 10, -4 }, { -16368, 10, -4 }, { 30361, 10, -4 }, { 24849, 10, -4 }, { -666, 10, -4 }, { 6829, 10, -4 }, { 6614, 10, -4 }, { 14324, 10, -4 }, { -34042, 10, -4 }, { -2612, 10, -3 }, { 2649, 10, -4 }, { -4253, 10, -4 }, { 12716, 10, -4 }, { 20068, 10, -4 }, { 47352, 10, -4 }, { 50549, 10, -4 }, { -25076, 10, -4 }, { -32869, 10, -4 }, { 22097, 10, -4 }, { 23105, 10, -4 }, { -8089, 10, -4 }, { -9062, 10, -4 }, { 40329, 10, -4 }, { 48268, 10, -4 }, { -36332, 10, -4 }, { -44253, 10, -4 }, { -19003, 10, -4 }, { -121, 10, -2 }, { 33657, 10, -4 }, { 26305, 10, -4 }, { 40742, 10, -4 }, { 37544, 10, -4 }, { -52805, 10, -4 }, { 17683, 10, -4 }, { -1213, 10, -3 }, { 61419, 10, -4 }, { -61975, 10, -4 }, { -31277, 10, -4 }, { 47877, 10, -4 }, { 55434, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 25, 26, 27, 28, 33, 34, 35, 36 }, aid2 { 21, 25, 22, 26, 23, 27, 24, 28, 33, 34, 35, 36, 37, 38, 39, 40, 37, 38, 39, 40 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 14, 10, 2 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371F07FBE00000000000000000000000000000162C58B000000 0000000000000001FE00001E00100800000C08819E00008892C99200A80304F04C008280202100 20009921304498082072C0D49184600864D001C8C807BCD9F39E80000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxy methyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-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 "2021.10.14" }, value sval "3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxy methyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxy methyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxy methyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[3,8,13,18-tetrakis(2-hydroxy-2-oxoethyl)-7,12,17-tris(3 -hydroxy-3-oxopropyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxy methyl)-5,10,15,20,21,22,23,24-octahydroporphin-2-yl]propionic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14- 26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)6 0)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h41-44 H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59, 60)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QTTNOSKSLATGQB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 0, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "836.27523133" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C40H44N4O16" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "836.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C1N5)C C(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C1N5)C C(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 362, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "836.27523133" } }, count { heavy-atom 60, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }