PC-Compounds ::= { { id { id cid 11103 }, 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 }, element { 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, 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, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 26, 27, 27, 28, 29, 30, 31, 32, 32, 32, 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 }, aid2 { 20, 79, 21, 80, 43, 81, 44, 82, 43, 44, 14, 16, 46, 13, 18, 47, 24, 29, 27, 30, 13, 17, 20, 15, 16, 21, 19, 15, 19, 35, 26, 18, 36, 31, 45, 37, 48, 38, 49, 25, 29, 32, 28, 30, 34, 25, 26, 39, 50, 28, 31, 40, 33, 33, 51, 41, 52, 53, 54, 42, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 43, 75, 76, 44, 77, 78 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, double, 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 } }, stereo { tetrahedral { center 20, above 1, top 11, bottom 37, below 48, parity any, type tetrahedral }, tetrahedral { center 21, above 2, top 12, bottom 38, below 49, 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 }, conformers { { x { { 96606, 10, -4 }, { 137252, 10, -4 }, { 80511, 10, -4 }, { 24934, 10, -4 }, { 66561, 10, -4 }, { 35422, 10, -4 }, { 104702, 10, -4 }, { 89684, 10, -4 }, { 89349, 10, -4 }, { 7465, 10, -3 }, { 9469, 10, -3 }, { 120071, 10, -4 }, { 97704, 10, -4 }, { 110712, 10, -4 }, { 120071, 10, -4 }, { 110377, 10, -4 }, { 84678, 10, -4 }, { 81665, 10, -4 }, { 107715, 10, -4 }, { 100618, 10, -4 }, { 128028, 10, -4 }, { 84344, 10, -4 }, { 59297, 10, -4 }, { 97704, 10, -4 }, { 94355, 10, -4 }, { 107381, 10, -4 }, { 68974, 10, -4 }, { 59297, 10, -4 }, { 8133, 10, -3 }, { 68974, 10, -4 }, { 71988, 10, -4 }, { 78416, 10, -4 }, { 71653, 10, -4 }, { 51339, 10, -4 }, { 128056, 10, -4 }, { 77971, 10, -4 }, { 110556, 10, -4 }, { 126762, 10, -4 }, { 100111, 10, -4 }, { 50637, 10, -4 }, { 82427, 10, -4 }, { 42116, 10, -4 }, { 765, 10, -2 }, { 34157, 10, -4 }, { 112013, 10, -4 }, { 98506, 10, -4 }, { 89603, 10, -4 }, { 104293, 10, -4 }, { 132962, 10, -4 }, { 111746, 10, -4 }, { 67626, 10, -4 }, { 73255, 10, -4 }, { 74137, 10, -4 }, { 67269, 10, -4 }, { 55892, 10, -4 }, { 47986, 10, -4 }, { 124323, 10, -4 }, { 133007, 10, -4 }, { 131788, 10, -4 }, { 73372, 10, -4 }, { 73813, 10, -4 }, { 8257, 10, -3 }, { 111242, 10, -4 }, { 116718, 10, -4 }, { 10987, 10, -3 }, { 132912, 10, -4 }, { 125976, 10, -4 }, { 120611, 10, -4 }, { 105181, 10, -4 }, { 10368, 10, -3 }, { 95041, 10, -4 }, { 47537, 10, -4 }, { 45268, 10, -4 }, { 53737, 10, -4 }, { 87588, 10, -4 }, { 86706, 10, -4 }, { 37562, 10, -4 }, { 45469, 10, -4 }, { 100282, 10, -4 }, { 142185, 10, -4 }, { 76836, 10, -4 }, { 2, 10, 0 } }, y { { -55371, 10, -4 }, { -124, 10, -3 }, { 55371, 10, -4 }, { 611, 10, -4 }, { 45104, 10, -4 }, { 14396, 10, -4 }, { -8775, 10, -4 }, { -22469, 10, -4 }, { 492, 10, -3 }, { -8775, 10, -4 }, { -38157, 10, -4 }, { -3434, 10, -4 }, { -2848, 10, -3 }, { -16124, 10, -4 }, { -13446, 10, -4 }, { -755, 10, -4 }, { -38157, 10, -4 }, { -28815, 10, -4 }, { -25801, 10, -4 }, { -46211, 10, -4 }, { 2623, 10, -4 }, { 20943, 10, -4 }, { -3769, 10, -4 }, { 11601, 10, -4 }, { 20943, 10, -4 }, { 8587, 10, -4 }, { -16459, 10, -4 }, { -1378, 10, -3 }, { 11266, 10, -4 }, { -109, 10, -3 }, { -25801, 10, -4 }, { 28996, 10, -4 }, { 8587, 10, -4 }, { 2286, 10, -4 }, { -19466, 10, -4 }, { -45574, 10, -4 }, { -45104, 10, -4 }, { 12542, 10, -4 }, { 2912, 10, -3 }, { -1878, 10, -3 }, { 38157, 10, -4 }, { -1579, 10, -4 }, { 46211, 10, -4 }, { 4476, 10, -4 }, { -3027, 10, -3 }, { -899, 10, -3 }, { -1627, 10, -3 }, { -51204, 10, -4 }, { 6378, 10, -4 }, { 1299, 10, -3 }, { -30207, 10, -4 }, { 32432, 10, -4 }, { 2451, 10, -3 }, { 12971, 10, -4 }, { 6494, 10, -4 }, { 7501, 10, -4 }, { -24416, 10, -4 }, { -23198, 10, -4 }, { -14515, 10, -4 }, { -41415, 10, -4 }, { -50172, 10, -4 }, { -49732, 10, -4 }, { -51266, 10, -4 }, { -44418, 10, -4 }, { -38942, 10, -4 }, { 13328, 10, -4 }, { 18692, 10, -4 }, { 11757, 10, -4 }, { 25551, 10, -4 }, { 3419, 10, -3 }, { 32689, 10, -4 }, { -13411, 10, -4 }, { -21881, 10, -4 }, { -2415, 10, -3 }, { 34721, 10, -4 }, { 42643, 10, -4 }, { -5786, 10, -4 }, { -6794, 10, -4 }, { -60364, 10, -4 }, { 2515, 10, -4 }, { 60364, 10, -4 }, { 4365, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 17, 18, 20, 21, 24, 27, 29, 30 }, aid2 { 14, 16, 13, 18, 24, 29, 27, 30, 13, 17, 15, 16, 19, 15, 19, 26, 18, 31, 1, 2, 26, 31, 33, 33 } } } } } }, 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 { 102, 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 6 }, { 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 8 }, { 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 '00000371F07FB800000000000000000000000000000162C58B000000 0000000000000001FE00001E00100800000C1CA19E0232C8B2C99200A80324F24C008280202102 20009921306C98083672C0D0D184740866D001C8D807B8D9F39E80000000000000000000000000 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-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17- tetramethyl-22,23-dihydroporphyrin-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-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17- tetramethyl-22,23-dihydroporphyrin-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-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17- tetramethyl-22,23-dihydroporphyrin-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-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17- tetramethyl-22,23-dihydroporphyrin-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-[8,13-bis(1-hydroxyethyl)-18-(3-hydroxy-3-oxopropyl)-3,7 ,12,17-tetramethyl-22,23-dihydroporphyrin-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-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17- tetramethyl-22,23-dihydroporphin-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/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10 -32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)2 5(37-30)11-23(15)35-27/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KFKRXESVMDBTNQ-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 { 21, 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 "598.27913494" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C34H38N4O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "598.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)O)C)C(=C 4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)O)C)C(=C 4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)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 { 172, 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 "598.27913494" } }, count { heavy-atom 44, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }