PC-Compounds ::= { { id { id cid 9807128 }, 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 }, element { o, o, o, o, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 27, 28, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 35, 37, 37, 37, 38, 38, 38, 39, 39, 39 }, aid2 { 17, 27, 26, 36, 37, 36, 6, 7, 8, 9, 40, 41, 10, 42, 43, 11, 44, 45, 12, 46, 47, 13, 48, 49, 14, 50, 51, 15, 52, 53, 22, 54, 55, 23, 56, 57, 20, 21, 17, 19, 26, 18, 25, 58, 59, 27, 31, 28, 60, 29, 61, 62, 63, 64, 65, 66, 67, 26, 28, 29, 30, 68, 69, 32, 70, 71, 35, 72, 73, 33, 74, 34, 75, 34, 36, 76, 77, 78, 79, 38, 39, 80, 81, 82, 83, 84, 85, 86 }, order { single, single, double, 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, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, 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 } }, 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 }, conformers { { x { { 81424, 10, -4 }, { 77852, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 139669, 10, -4 }, { 136562, 10, -4 }, { 149454, 10, -4 }, { 13299, 10, -3 }, { 126777, 10, -4 }, { 152561, 10, -4 }, { 136097, 10, -4 }, { 123671, 10, -4 }, { 162346, 10, -4 }, { 129419, 10, -4 }, { 113886, 10, -4 }, { 81424, 10, -4 }, { 8726, 10, -3 }, { 9726, 10, -3 }, { 71962, 10, -4 }, { 107207, 10, -4 }, { 110779, 10, -4 }, { 165452, 10, -4 }, { 132525, 10, -4 }, { 94315, 10, -4 }, { 10226, 10, -3 }, { 8453, 10, -3 }, { 71962, 10, -4 }, { 97422, 10, -4 }, { 100994, 10, -4 }, { 11226, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 11726, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 136768, 10, -4 }, { 1427, 10, -2 }, { 14966, 10, -3 }, { 155592, 10, -4 }, { 127521, 10, -4 }, { 129165, 10, -4 }, { 126572, 10, -4 }, { 120639, 10, -4 }, { 152355, 10, -4 }, { 146422, 10, -4 }, { 141566, 10, -4 }, { 139923, 10, -4 }, { 123876, 10, -4 }, { 129809, 10, -4 }, { 162551, 10, -4 }, { 168484, 10, -4 }, { 123949, 10, -4 }, { 125593, 10, -4 }, { 103086, 10, -4 }, { 96183, 10, -4 }, { 109133, 10, -4 }, { 11492, 10, -3 }, { 171345, 10, -4 }, { 167378, 10, -4 }, { 159559, 10, -4 }, { 138418, 10, -4 }, { 134451, 10, -4 }, { 126632, 10, -4 }, { 96434, 10, -4 }, { 103336, 10, -4 }, { 93281, 10, -4 }, { 99068, 10, -4 }, { 118086, 10, -4 }, { 111183, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 49272, 10, -4 }, { 11189, 10, -3 }, { 12036, 10, -3 }, { 122629, 10, -4 }, { 2866, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 } }, y { { -39772, 10, -4 }, { -6729, 10, -4 }, { -26725, 10, -4 }, { -11725, 10, -4 }, { 15149, 10, -4 }, { 5644, 10, -4 }, { 17211, 10, -4 }, { 22592, 10, -4 }, { 3582, 10, -4 }, { 26716, 10, -4 }, { 32097, 10, -4 }, { -5924, 10, -4 }, { 28778, 10, -4 }, { 3954, 10, -3 }, { -7986, 10, -4 }, { -23678, 10, -4 }, { -31725, 10, -4 }, { -31725, 10, -4 }, { -26725, 10, -4 }, { -543, 10, -4 }, { -17491, 10, -4 }, { 38284, 10, -4 }, { 49045, 10, -4 }, { -1211, 10, -3 }, { -40385, 10, -4 }, { -14172, 10, -4 }, { -36725, 10, -4 }, { -2605, 10, -4 }, { -19553, 10, -4 }, { -40385, 10, -4 }, { -21725, 10, -4 }, { -41725, 10, -4 }, { -26725, 10, -4 }, { -36725, 10, -4 }, { -49045, 10, -4 }, { -21725, 10, -4 }, { -21725, 10, -4 }, { -26725, 10, -4 }, { -11725, 10, -4 }, { -553, 10, -4 }, { 477, 10, -3 }, { 11015, 10, -4 }, { 16338, 10, -4 }, { 25512, 10, -4 }, { 17713, 10, -4 }, { 9778, 10, -4 }, { 4455, 10, -4 }, { 32913, 10, -4 }, { 2759, 10, -3 }, { 29177, 10, -4 }, { 36976, 10, -4 }, { -1212, 10, -3 }, { -6797, 10, -4 }, { 22582, 10, -4 }, { 27905, 10, -4 }, { 4246, 10, -3 }, { 34661, 10, -4 }, { -29604, 10, -4 }, { -25619, 10, -4 }, { 535, 10, -3 }, { -22106, 10, -4 }, { 36358, 10, -4 }, { 44177, 10, -4 }, { 4021, 10, -3 }, { 47119, 10, -4 }, { 54939, 10, -4 }, { 50972, 10, -4 }, { -42506, 10, -4 }, { -46491, 10, -4 }, { 201, 10, -3 }, { -25446, 10, -4 }, { -38265, 10, -4 }, { -34279, 10, -4 }, { -15525, 10, -4 }, { -47925, 10, -4 }, { -39825, 10, -4 }, { -52145, 10, -4 }, { -54415, 10, -4 }, { -45945, 10, -4 }, { -27925, 10, -4 }, { -21356, 10, -4 }, { -29825, 10, -4 }, { -32094, 10, -4 }, { -11725, 10, -4 }, { -5525, 10, -4 }, { -11725, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 15, 15, 16, 16, 19, 19, 20, 21, 24, 24, 27, 31, 32, 33 }, aid2 { 17, 27, 20, 21, 17, 19, 27, 31, 28, 29, 28, 29, 32, 33, 34, 34 } } } } } }, 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 { 708, 10, 0 } }, { 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 5 }, { 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 0 }, { 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 18 }, { 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 '00000371F07E38000000000000000000000000000001200000003060 0000000000004801F400001E00000000000C14E19806320EC30004408802A0D208000208002420 000888010E08C80C26368CB51A863960A4E01188A9879BEEFCEEE000020000080000C000040000 100000000000000000'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 "isopropyl 2-butyl-3-[4-[3-(dibutylamino)propyl]benzoyl]benzofuran-5-carboxylate" }, { 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 "2-butyl-3-[[4-[3-(dibutylamino)propyl]phenyl]-oxomethyl]-5 -benzofurancarboxylic acid propan-2-yl ester" }, { 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 "propan-2-yl 2-butyl-3-[4-[3-(dibutylamino)propyl]benzoyl]-1-benzofuran-5-carboxylate" }, { 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 "propan-2-yl 2-butyl-3-[4-[3-(dibutylamino)propyl]benzoyl]-1-benzofuran-5-carboxylate" }, { 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 "propan-2-yl 2-butyl-3-[4-[3-(dibutylamino)propyl]phenyl]carbonyl-1-benzofuran-5-carboxyla te" }, { 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 "2-butyl-3-[4-[3-(dibutylamino)propyl]benzoyl]benzofuran-5- carboxylic acid isopropyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C34H47NO4/c1-6-9-14-31-32(29-24-28(19-20-30(29)39 -31)34(37)38-25(4)5)33(36)27-17-15-26(16-18-27)13-12-23-35(21-10-7-2)22-11-8-3 /h15-20,24-25H,6-14,21-23H2,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZCENNVQCOZQSGH-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 { 92, 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 "533.35050898" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C34H47NO4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "533.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCC1=C(C2=C(O1)C=CC(=C2)C(=O)OC(C)C)C(=O)C3=CC=C(C=C3)CC CN(CCCC)CCCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCC1=C(C2=C(O1)C=CC(=C2)C(=O)OC(C)C)C(=O)C3=CC=C(C=C3)CC CN(CCCC)CCCC" }, { 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 { 598, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "533.35050898" } }, count { heavy-atom 39, 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 4 } } }