PC-Compounds ::= { { id { id cid 68302207 }, 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 }, element { 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, 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, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 6, 6, 6, 6, 8, 8, 9, 9, 9, 9, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 32, 32, 33 }, aid2 { 5, 10, 21, 7, 22, 5, 8, 13, 14, 7, 12, 17, 18, 11, 7, 15, 19, 20, 10, 25, 11, 16, 23, 24, 26, 34, 22, 27, 35, 36, 37, 38, 39, 40, 16, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 30, 55, 56, 29, 57, 58, 59, 60, 61, 62, 28, 63, 31, 64, 32, 65, 31, 66, 33, 67, 68, 69, 70, 71, 33, 72, 73 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, 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, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 5, ltop 1, lbottom 3, right 11, rtop 9, rbottom 34, parity any, type planar }, planar { left 15, ltop 6, lbottom 41, right 16, rtop 9, rbottom 42, parity any, type planar } }, 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 }, conformers { { x { { 46783, 10, -4 }, { 88568, 10, -4 }, { 46783, 10, -4 }, { 102506, 10, -4 }, { 52619, 10, -4 }, { 87619, 10, -4 }, { 92619, 10, -4 }, { 3732, 10, -3 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 62619, 10, -4 }, { 104598, 10, -4 }, { 54883, 10, -4 }, { 43709, 10, -4 }, { 82619, 10, -4 }, { 72619, 10, -4 }, { 112284, 10, -4 }, { 103534, 10, -4 }, { 96279, 10, -4 }, { 78958, 10, -4 }, { 49889, 10, -4 }, { 95938, 10, -4 }, { 76279, 10, -4 }, { 58958, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 113258, 10, -4 }, { 2, 10, 0 }, { 95938, 10, -4 }, { 43211, 10, -4 }, { 2, 10, 0 }, { 113258, 10, -4 }, { 104598, 10, -4 }, { 65719, 10, -4 }, { 58519, 10, -4 }, { 59905, 10, -4 }, { 51248, 10, -4 }, { 49609, 10, -4 }, { 41803, 10, -4 }, { 37809, 10, -4 }, { 85719, 10, -4 }, { 69519, 10, -4 }, { 113583, 10, -4 }, { 118346, 10, -4 }, { 110984, 10, -4 }, { 109701, 10, -4 }, { 104172, 10, -4 }, { 97367, 10, -4 }, { 99379, 10, -4 }, { 101648, 10, -4 }, { 93179, 10, -4 }, { 75858, 10, -4 }, { 73589, 10, -4 }, { 82058, 10, -4 }, { 53715, 10, -4 }, { 55359, 10, -4 }, { 79379, 10, -4 }, { 81648, 10, -4 }, { 73179, 10, -4 }, { 55858, 10, -4 }, { 53589, 10, -4 }, { 62058, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 118628, 10, -4 }, { 14631, 10, -4 }, { 90569, 10, -4 }, { 38596, 10, -4 }, { 3907, 10, -3 }, { 47826, 10, -4 }, { 14631, 10, -4 }, { 118628, 10, -4 }, { 104598, 10, -4 } }, y { { 15866, 10, -4 }, { -19806, 10, -4 }, { 31961, 10, -4 }, { -11758, 10, -4 }, { 23913, 10, -4 }, { -2068, 10, -4 }, { -10728, 10, -4 }, { 28913, 10, -4 }, { 15253, 10, -4 }, { 18913, 10, -4 }, { 23913, 10, -4 }, { -21476, 10, -4 }, { 37824, 10, -4 }, { 41476, 10, -4 }, { 6593, 10, -4 }, { 6593, 10, -4 }, { -9662, 10, -4 }, { -1811, 10, -4 }, { 2932, 10, -4 }, { -7068, 10, -4 }, { 6361, 10, -4 }, { -26476, 10, -4 }, { 20253, 10, -4 }, { 10253, 10, -4 }, { 33913, 10, -4 }, { 13913, 10, -4 }, { -26476, 10, -4 }, { 28913, 10, -4 }, { -36476, 10, -4 }, { -1082, 10, -4 }, { 18913, 10, -4 }, { -36476, 10, -4 }, { -41476, 10, -4 }, { 29283, 10, -4 }, { 32802, 10, -4 }, { 4146, 10, -3 }, { 42847, 10, -4 }, { 43382, 10, -4 }, { 47376, 10, -4 }, { 39571, 10, -4 }, { 11962, 10, -4 }, { 1223, 10, -4 }, { -15724, 10, -4 }, { -8363, 10, -4 }, { -36, 10, -2 }, { -2449, 10, -4 }, { 4356, 10, -4 }, { -1174, 10, -4 }, { -2437, 10, -4 }, { 6032, 10, -4 }, { 8302, 10, -4 }, { -1698, 10, -4 }, { -10168, 10, -4 }, { -12437, 10, -4 }, { 1482, 10, -4 }, { 9281, 10, -4 }, { 14884, 10, -4 }, { 23353, 10, -4 }, { 25622, 10, -4 }, { 15622, 10, -4 }, { 7153, 10, -4 }, { 4884, 10, -4 }, { 40113, 10, -4 }, { 7713, 10, -4 }, { -23376, 10, -4 }, { 32013, 10, -4 }, { -39576, 10, -4 }, { 3058, 10, -4 }, { -5697, 10, -4 }, { -5223, 10, -4 }, { 15813, 10, -4 }, { -39576, 10, -4 }, { -47676, 10, -4 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 8, 8, 10, 12, 12, 15, 22, 25, 26, 27, 28, 29, 32 }, aid2 { 11, 10, 25, 26, 22, 27, 16, 29, 28, 31, 32, 31, 33, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 822, 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 "2021.05.07" }, value ival 2 }, { 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 0 }, { 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 5 }, { 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 '00000371F07B00000000000000000000000000000001620000003060 00000000000058014000001C00000000000E08C1180432C083000000A003246244008200002102 00088800286488082022C09191842008608000C8C8071080C00F80000000000200000000000000 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 "2-[5-(3,3-dimethylindol-2-yl)-2,2,5-trimethyl-hex-3-enylid ene]-1-ethyl-3,3-dimethyl-indoline" }, { 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 "2-[5-(3,3-dimethyl-2-indolyl)-2,2,5-trimethylhex-3-enylide ne]-1-ethyl-3,3-dimethylindole" }, { 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 "2-[5-(3,3-dimethylindol-2-yl)-2,2,5-trimethylhex-3-enylide ne]-1-ethyl-3,3-dimethylindole" }, { 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 "2-[5-(3,3-dimethylindol-2-yl)-2,2,5-trimethylhex-3-enylide ne]-1-ethyl-3,3-dimethylindole" }, { 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 "2-[5-(3,3-dimethylindol-2-yl)-2,2,5-trimethyl-hex-3-enylid ene]-1-ethyl-3,3-dimethyl-indole" }, { 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 "2-[5-(3,3-dimethylindol-2-yl)-2,2,5-trimethyl-hex-3-enylid ene]-1-ethyl-3,3-dimethyl-indoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C31H40N2/c1-10-33-25-18-14-12-16-23(25)30(6,7)26( 33)21-28(2,3)19-20-29(4,5)27-31(8,9)22-15-11-13-17-24(22)32-27/h11-21H,10H2,1- 9H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RFEMCJSIEYOUFF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 83, 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 "440.319149284" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H40N2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "440.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C2=CC=CC=C2C(C1=CC(C)(C)C=CC(C)(C)C3=NC4=CC=CC=C4C3(C) C)(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C2=CC=CC=C2C(C1=CC(C)(C)C=CC(C)(C)C3=NC4=CC=CC=C4C3(C) C)(C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 156, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "440.319149284" } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers -1 } } }