PC-Compounds ::= { { id { id cid 321 }, 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 }, element { 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, 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, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44 }, aid2 { 45, 89, 46, 90, 47, 91, 48, 92, 45, 46, 47, 48, 13, 17, 57, 14, 21, 58, 15, 20, 59, 18, 23, 60, 16, 25, 16, 26, 19, 27, 49, 50, 19, 29, 22, 28, 51, 52, 22, 30, 24, 31, 53, 54, 24, 32, 55, 56, 29, 33, 31, 34, 30, 35, 32, 36, 37, 38, 39, 40, 41, 61, 62, 42, 63, 64, 43, 65, 66, 44, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 45, 81, 82, 46, 83, 84, 47, 85, 86, 48, 87, 88 }, order { 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, single, single, double, single, double, single, single, single, double, single, double, 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, 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 }, conformers { { x { { 80511, 10, -4 }, { 24934, 10, -4 }, { 154433, 10, -4 }, { 98523, 10, -4 }, { 66561, 10, -4 }, { 35422, 10, -4 }, { 143943, 10, -4 }, { 112473, 10, -4 }, { 89349, 10, -4 }, { 7465, 10, -3 }, { 104702, 10, -4 }, { 89684, 10, -4 }, { 8133, 10, -3 }, { 68974, 10, -4 }, { 110377, 10, -4 }, { 71653, 10, -4 }, { 97704, 10, -4 }, { 97704, 10, -4 }, { 107381, 10, -4 }, { 110712, 10, -4 }, { 68974, 10, -4 }, { 107715, 10, -4 }, { 81665, 10, -4 }, { 71988, 10, -4 }, { 84344, 10, -4 }, { 59297, 10, -4 }, { 120071, 10, -4 }, { 9469, 10, -3 }, { 94355, 10, -4 }, { 120071, 10, -4 }, { 59297, 10, -4 }, { 84678, 10, -4 }, { 78416, 10, -4 }, { 51339, 10, -4 }, { 128028, 10, -4 }, { 100618, 10, -4 }, { 100111, 10, -4 }, { 128056, 10, -4 }, { 50637, 10, -4 }, { 77971, 10, -4 }, { 82427, 10, -4 }, { 42116, 10, -4 }, { 137252, 10, -4 }, { 96606, 10, -4 }, { 765, 10, -2 }, { 34157, 10, -4 }, { 145209, 10, -4 }, { 102534, 10, -4 }, { 71096, 10, -4 }, { 65478, 10, -4 }, { 113546, 10, -4 }, { 107986, 10, -4 }, { 108175, 10, -4 }, { 113876, 10, -4 }, { 65824, 10, -4 }, { 71386, 10, -4 }, { 89365, 10, -4 }, { 8085, 10, -3 }, { 98506, 10, -4 }, { 89603, 10, -4 }, { 73255, 10, -4 }, { 74137, 10, -4 }, { 55892, 10, -4 }, { 47986, 10, -4 }, { 13138, 10, -3 }, { 123473, 10, -4 }, { 105779, 10, -4 }, { 104897, 10, -4 }, { 105181, 10, -4 }, { 10368, 10, -3 }, { 95041, 10, -4 }, { 124323, 10, -4 }, { 133007, 10, -4 }, { 131788, 10, -4 }, { 47537, 10, -4 }, { 45268, 10, -4 }, { 53737, 10, -4 }, { 73372, 10, -4 }, { 73813, 10, -4 }, { 8257, 10, -3 }, { 87588, 10, -4 }, { 86706, 10, -4 }, { 37562, 10, -4 }, { 45469, 10, -4 }, { 1339, 10, -2 }, { 141807, 10, -4 }, { 91445, 10, -4 }, { 92327, 10, -4 }, { 76836, 10, -4 }, { 2, 10, 0 }, { 159366, 10, -4 }, { 102198, 10, -4 } }, y { { 63978, 10, -4 }, { 9218, 10, -4 }, { 9561, 10, -4 }, { -63978, 10, -4 }, { 53711, 10, -4 }, { 23003, 10, -4 }, { 23343, 10, -4 }, { -53711, 10, -4 }, { 13528, 10, -4 }, { -167, 10, -4 }, { -167, 10, -4 }, { -13862, 10, -4 }, { 19873, 10, -4 }, { 7517, 10, -4 }, { 7852, 10, -4 }, { 17194, 10, -4 }, { 20208, 10, -4 }, { -19873, 10, -4 }, { 17194, 10, -4 }, { -7517, 10, -4 }, { -7852, 10, -4 }, { -17194, 10, -4 }, { -20208, 10, -4 }, { -17194, 10, -4 }, { 2955, 10, -3 }, { 4838, 10, -4 }, { 5173, 10, -4 }, { -2955, 10, -3 }, { 2955, 10, -3 }, { -4838, 10, -4 }, { -5173, 10, -4 }, { -2955, 10, -3 }, { 37604, 10, -4 }, { 10893, 10, -4 }, { 1123, 10, -3 }, { -37604, 10, -4 }, { 37727, 10, -4 }, { -10858, 10, -4 }, { -10173, 10, -4 }, { -36967, 10, -4 }, { 46764, 10, -4 }, { 7028, 10, -4 }, { 7367, 10, -4 }, { -46764, 10, -4 }, { 54818, 10, -4 }, { 13083, 10, -4 }, { 13424, 10, -4 }, { -54818, 10, -4 }, { 23369, 10, -4 }, { 17751, 10, -4 }, { 17852, 10, -4 }, { 23364, 10, -4 }, { -23377, 10, -4 }, { -17894, 10, -4 }, { -17859, 10, -4 }, { -23365, 10, -4 }, { 7328, 10, -4 }, { -167, 10, -4 }, { -383, 10, -4 }, { -7663, 10, -4 }, { 41039, 10, -4 }, { 33117, 10, -4 }, { 15101, 10, -4 }, { 16108, 10, -4 }, { 16446, 10, -4 }, { 15436, 10, -4 }, { -41039, 10, -4 }, { -33117, 10, -4 }, { 34158, 10, -4 }, { 42797, 10, -4 }, { 41296, 10, -4 }, { -15809, 10, -4 }, { -14591, 10, -4 }, { -5908, 10, -4 }, { -4804, 10, -4 }, { -13274, 10, -4 }, { -15543, 10, -4 }, { -32808, 10, -4 }, { -41565, 10, -4 }, { -41125, 10, -4 }, { 43328, 10, -4 }, { 5125, 10, -3 }, { 2821, 10, -4 }, { 1813, 10, -4 }, { 2151, 10, -4 }, { 3161, 10, -4 }, { -43328, 10, -4 }, { -5125, 10, -3 }, { 68971, 10, -4 }, { 12972, 10, -4 }, { 13316, 10, -4 }, { -68971, 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 { 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 17, 18, 20, 21, 23, 25, 26, 27, 28 }, aid2 { 13, 17, 14, 21, 15, 20, 18, 23, 25, 26, 27, 29, 28, 30, 31, 32, 29, 31, 30, 32 } } } } } }, 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 { 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 "2021.10.14" }, value ival 8 }, { 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 8 }, { 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 12 }, { 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 '00000371F07FBC00000000000000000000000000000162C58B000000 0000000000000001FE00001E00100800000C08819E00028892C99200A80304F04C008280202100 20009921304498082072C0D091846008649000C8C80798D9F39E80000000000000000000000000 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-[8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetramethyl-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-[8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetramethyl-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-[8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetramethyl-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-[8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetramethyl-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-[8,12,17-tris(3-hydroxy-3-oxopropyl)-3,7,13,18-tetrameth yl-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-[8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetramethyl-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/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22 (6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35( 45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,4 5,46)(H,47,48)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NIUVHXTXUXOFEB-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 { 36, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "660.31591437" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C36H44N4O8" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "660.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC( =O)O)N2)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC( =O)O)N2)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O)C" }, { 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 { 212, 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 "660.31591437" } }, count { heavy-atom 48, 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 } } }