PC-Compounds ::= { { id { id cid 168912 }, 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 }, element { n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 5, 7, 13, 10, 20, 37, 4, 6, 9, 5, 11, 12, 10, 21, 22, 8, 14, 9, 15, 23, 24, 25, 16, 26, 17, 27, 28, 29, 30, 18, 31, 19, 32, 17, 33, 34, 19, 35, 36, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 4883, 10, -3 }, { 40786, 10, -4 }, { 4383, 10, -3 }, { 37595, 10, -4 }, { 3982, 10, -3 }, { 39491, 10, -4 }, { 5784, 10, -3 }, { 60065, 10, -4 }, { 5383, 10, -3 }, { 45125, 10, -4 }, { 2769, 10, -3 }, { 32295, 10, -4 }, { 4883, 10, -3 }, { 65365, 10, -4 }, { 6997, 10, -3 }, { 2, 10, 0 }, { 22318, 10, -4 }, { 75342, 10, -4 }, { 7766, 10, -3 }, { 46419, 10, -4 }, { 35053, 10, -4 }, { 34457, 10, -4 }, { 5652, 10, -3 }, { 49563, 10, -4 }, { 50159, 10, -4 }, { 2638, 10, -3 }, { 33744, 10, -4 }, { 4263, 10, -3 }, { 4883, 10, -3 }, { 5503, 10, -3 }, { 63916, 10, -4 }, { 7128, 10, -3 }, { 14083, 10, -4 }, { 17789, 10, -4 }, { 79871, 10, -4 }, { 83578, 10, -4 }, { 34603, 10, -4 }, { 51542, 10, -4 }, { 49912, 10, -4 }, { 41296, 10, -4 } }, y { { -23225, 10, -4 }, { 24963, 10, -4 }, { -1319, 10, -4 }, { -9137, 10, -4 }, { -18886, 10, -4 }, { 7691, 10, -4 }, { -18886, 10, -4 }, { -9137, 10, -4 }, { -1319, 10, -4 }, { 15953, 10, -4 }, { -5914, 10, -4 }, { -26088, 10, -4 }, { -33225, 10, -4 }, { -26088, 10, -4 }, { -5914, 10, -4 }, { -12939, 10, -4 }, { -23095, 10, -4 }, { -23095, 10, -4 }, { -1294, 10, -3 }, { 33225, 10, -4 }, { 1202, 10, -3 }, { 4072, 10, -4 }, { 4267, 10, -4 }, { 11624, 10, -4 }, { 19572, 10, -4 }, { 146, 10, -4 }, { -32116, 10, -4 }, { -33225, 10, -4 }, { -39425, 10, -4 }, { -33225, 10, -4 }, { -32116, 10, -4 }, { 146, 10, -4 }, { -11089, 10, -4 }, { -27329, 10, -4 }, { -2733, 10, -3 }, { -1109, 10, -3 }, { 25426, 10, -4 }, { 29733, 10, -4 }, { 38348, 10, -4 }, { 36718, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 7, 7, 8, 11, 12, 14, 15, 16, 18 }, aid2 { 5, 11, 12, 8, 14, 15, 16, 17, 18, 19, 17, 19 } } } } } }, 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 { 349, 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 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { 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 3 }, { 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 '00000371E07B00000000000000000000000000000000000000003060 00000400000000014000001C00100000000C08C1180432C083C000008002244240008200002102 00088880086488082062C09191842008609000C8C8071080800E00000000000200000000000000 040000000000000000'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 "N-methyl-2-(11-methylbenzo[b][1]benzazepin-5-yl)ethanamine" }, { 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 "N-methyl-2-(11-methyl-5-benzo[b][1]benzazepinyl)ethanamine" }, { 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 "N-methyl-2-(11-methylbenzo[b][1]benzazepin-5-yl)eth anamine" }, { 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 "N-methyl-2-(11-methylbenzo[b][1]benzazepin-5-yl)ethanamine" }, { 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 "N-methyl-2-(11-methylbenzo[b][1]benzazepin-5-yl)ethanamine" }, { 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 "methyl-[2-(11-methylbenzo[b][1]benzazepin-5-yl)ethyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H20N2/c1-19-12-11-14-13-15-7-3-5-9-17(15)20(2) 18-10-6-4-8-16(14)18/h3-10,13,19H,11-12H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MHBXHCOUWYQAFZ-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 { 35, 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 "264.162648646" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H20N2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "264.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CNCCC1=CC2=CC=CC=C2N(C3=CC=CC=C31)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CNCCC1=CC2=CC=CC=C2N(C3=CC=CC=C31)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 { 153, 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 "264.162648646" } }, count { heavy-atom 20, 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 21 } } }