PC-Compounds ::= { { id { id cid 57394866 }, 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 }, 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, 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, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 25, 25 }, aid2 { 3, 5, 7, 11, 18, 4, 9, 6, 10, 8, 26, 27, 7, 11, 28, 14, 15, 12, 29, 13, 30, 31, 13, 32, 33, 16, 34, 17, 35, 19, 36, 19, 37, 20, 21, 38, 23, 39, 24, 40, 23, 24, 25, 41, 42, 43, 44, 45 }, order { single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 46783, 10, -4 }, { 59674, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 49889, 10, -4 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 59674, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 49889, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 62781, 10, -4 }, { 66353, 10, -4 }, { 72566, 10, -4 }, { 76138, 10, -4 }, { 62781, 10, -4 }, { 79244, 10, -4 }, { 72566, 10, -4 }, { 56103, 10, -4 }, { 68994, 10, -4 }, { 75673, 10, -4 }, { 59209, 10, -4 }, { 72101, 10, -4 }, { 43751, 10, -4 }, { 49684, 10, -4 }, { 58819, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45749, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 5864, 10, -3 }, { 64427, 10, -4 }, { 74492, 10, -4 }, { 80279, 10, -4 }, { 85311, 10, -4 }, { 76707, 10, -4 }, { 50036, 10, -4 }, { 81739, 10, -4 }, { 55069, 10, -4 }, { 77994, 10, -4 }, { 74027, 10, -4 }, { 66208, 10, -4 } }, y { { -21274, 10, -4 }, { 6388, 10, -4 }, { -18227, 10, -4 }, { -8227, 10, -4 }, { -30779, 10, -4 }, { -5179, 10, -4 }, { -13227, 10, -4 }, { -32841, 10, -4 }, { -23227, 10, -4 }, { -3227, 10, -4 }, { 4326, 10, -4 }, { -18227, 10, -4 }, { -8227, 10, -4 }, { -42347, 10, -4 }, { -25398, 10, -4 }, { -44409, 10, -4 }, { -27461, 10, -4 }, { 15893, 10, -4 }, { -36966, 10, -4 }, { 17955, 10, -4 }, { 23336, 10, -4 }, { 34904, 10, -4 }, { 27461, 10, -4 }, { 32841, 10, -4 }, { 44409, 10, -4 }, { -31653, 10, -4 }, { -36976, 10, -4 }, { -13227, 10, -4 }, { -29427, 10, -4 }, { 2973, 10, -4 }, { 894, 10, -3 }, { -21327, 10, -4 }, { -5127, 10, -4 }, { -46961, 10, -4 }, { -19505, 10, -4 }, { -50302, 10, -4 }, { -22846, 10, -4 }, { -38244, 10, -4 }, { 13341, 10, -4 }, { 22058, 10, -4 }, { 28739, 10, -4 }, { 37456, 10, -4 }, { 42483, 10, -4 }, { 50302, 10, -4 }, { 46335, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 4, 4, 6, 8, 8, 9, 10, 12, 14, 15, 16, 17, 18, 18, 20, 21, 22, 22 }, aid2 { 3, 7, 4, 9, 6, 10, 7, 14, 15, 12, 13, 13, 16, 17, 19, 19, 20, 21, 23, 24, 23, 24 } } } } } }, 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 { 431, 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 1 }, { 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 4 }, { 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 '00000371E07B00000000000000000000000000000001600000003060 C000000000005801F400001C00000000000C08C11E043EC0F30C1000A003346744008280203102 2008D8203864980820E2C09191842008608000C8C8071080C00E88000000000200001000000000 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 "1-(1-benzylindol-3-yl)-N-(p-tolyl)methanimine" }, { 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-(4-methylphenyl)-1-[1-(phenylmethyl)-3-indolyl]methanimi ne" }, { 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 "1-(1-benzylindol-3-yl)-N-(4-methylphenyl)methanimine" }, { 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 "1-(1-benzylindol-3-yl)-N-(4-methylphenyl)methanimine" }, { 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-(4-methylphenyl)-1-[1-(phenylmethyl)indol-3-yl]methanimi ne" }, { 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 "(1-benzylindol-3-yl)methylene-(p-tolyl)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/C23H20N2/c1-18-11-13-21(14-12-18)24-15-20-17-25(1 6-19-7-3-2-4-8-19)23-10-6-5-9-22(20)23/h2-15,17H,16H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HJXBXPDZKDUCRG-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 { 53, 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 "324.162648646" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H20N2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "324.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)N=CC2=CN(C3=CC=CC=C32)CC4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)N=CC2=CN(C3=CC=CC=C32)CC4=CC=CC=C4" }, { 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 { 173, 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 "324.162648646" } }, count { heavy-atom 25, 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 } } }