PC-Compounds ::= { { id { id cid 56588709 }, 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 }, element { n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 4, 7, 9, 8, 11, 12, 19, 5, 24, 25, 6, 26, 27, 8, 28, 29, 8, 10, 12, 30, 31, 13, 32, 13, 14, 15, 33, 16, 17, 18, 34, 21, 35, 22, 36, 20, 37, 20, 38, 39, 23, 40, 23, 41, 42 }, order { single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 72241, 10, -4 }, { 54641, 10, -4 }, { 80611, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 72241, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 72125, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 80727, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 89444, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 98046, 10, -4 }, { 89213, 10, -4 }, { 97931, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 83392, 10, -4 }, { 8741, 10, -3 }, { 8741, 10, -3 }, { 83392, 10, -4 }, { 76177, 10, -4 }, { 68195, 10, -4 }, { 66032, 10, -4 }, { 69937, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 89516, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 103451, 10, -4 }, { 89142, 10, -4 }, { 103264, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -2574, 10, -4 }, { 17772, 10, -4 }, { -27673, 10, -4 }, { 2564, 10, -4 }, { 12981, 10, -4 }, { 18119, 10, -4 }, { 2772, 10, -4 }, { 12772, 10, -4 }, { -12574, 10, -4 }, { -2228, 10, -4 }, { 12772, 10, -4 }, { -17673, 10, -4 }, { 2772, 10, -4 }, { 17772, 10, -4 }, { -12774, 10, -4 }, { 27772, 10, -4 }, { 12772, 10, -4 }, { -17874, 10, -4 }, { -32772, 10, -4 }, { -27873, 10, -4 }, { 32772, 10, -4 }, { 17772, 10, -4 }, { 27772, 10, -4 }, { -3273, 10, -4 }, { 3625, 10, -4 }, { 1192, 10, -3 }, { 18818, 10, -4 }, { 22909, 10, -4 }, { 22817, 10, -4 }, { -11426, 10, -4 }, { -18375, 10, -4 }, { -8428, 10, -4 }, { -328, 10, -4 }, { -6574, 10, -4 }, { 30872, 10, -4 }, { 6572, 10, -4 }, { -14836, 10, -4 }, { -38972, 10, -4 }, { -31035, 10, -4 }, { 38972, 10, -4 }, { 14672, 10, -4 }, { 30872, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 7, 7, 10, 11, 12, 14, 14, 15, 16, 17, 18, 19, 21, 22 }, aid2 { 8, 11, 12, 19, 8, 10, 13, 13, 15, 16, 17, 18, 21, 22, 20, 20, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 366, 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 3 }, { 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 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 "2021.05.07" }, value binary '00000371E07B00000000000000000000000000000000000000003C58 B1000000000000B1F000001C00000000000C08C11E043CC093081000A003346744008280203112 2008D8203874980860E2C09191942008608000C8C8071080C00E00000000000000000000000000 000000000000000000'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 "6-phenyl-1-(2-pyridylmethyl)-3,4-dihydro-2H-1,5-naphthyrid ine" }, { 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 "6-phenyl-1-(2-pyridinylmethyl)-3,4-dihydro-2H-1,5-naphthyr idine" }, { 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 "6-phenyl-1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5- naphthyridine" }, { 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 "6-phenyl-1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-naphthy ridine" }, { 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 "6-phenyl-1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-naphthy ridine" }, { 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 "6-phenyl-1-(2-pyridylmethyl)-3,4-dihydro-2H-1,5-naphthyrid ine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H19N3/c1-2-7-16(8-3-1)18-11-12-20-19(22-18)10- 6-14-23(20)15-17-9-4-5-13-21-17/h1-5,7-9,11-13H,6,10,14-15H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QSMBPDJUDMAYRS-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 { 35, 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 "301.157897619" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H19N3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "301.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC2=C(C=CC(=N2)C3=CC=CC=C3)N(C1)CC4=CC=CC=N4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC2=C(C=CC(=N2)C3=CC=CC=C3)N(C1)CC4=CC=CC=N4" }, { 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 { 29, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "301.157897619" } }, count { heavy-atom 23, 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 } } }