PC-Compounds ::= { { id { id cid 196981 }, 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 }, element { n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 3, 4, 6, 3, 5, 7, 20, 21, 8, 22, 23, 9, 24, 25, 9, 12, 8, 13, 10, 11, 14, 26, 15, 27, 17, 28, 16, 29, 16, 18, 17, 19, 30, 31, 32, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, double, 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 }, conformers { { x { { 67554, 10, -4 }, { 70142, 10, -4 }, { 62776, 10, -4 }, { 55344, 10, -4 }, { 84459, 10, -4 }, { 80271, 10, -4 }, { 4981, 10, -3 }, { 47054, 10, -4 }, { 88043, 10, -4 }, { 36987, 10, -4 }, { 97823, 10, -4 }, { 81742, 10, -4 }, { 42691, 10, -4 }, { 29694, 10, -4 }, { 99532, 10, -4 }, { 32565, 10, -4 }, { 91437, 10, -4 }, { 2, 10, 0 }, { 108882, 10, -4 }, { 65954, 10, -4 }, { 56645, 10, -4 }, { 51286, 10, -4 }, { 59511, 10, -4 }, { 90537, 10, -4 }, { 84269, 10, -4 }, { 35347, 10, -4 }, { 102596, 10, -4 }, { 76879, 10, -4 }, { 44469, 10, -4 }, { 28275, 10, -4 }, { 92384, 10, -4 }, { 18477, 10, -4 }, { 1399, 10, -3 }, { 21523, 10, -4 }, { 106682, 10, -4 }, { 114678, 10, -4 }, { 111081, 10, -4 } }, y { { 129, 10, -3 }, { 1095, 10, -3 }, { 20776, 10, -4 }, { -7366, 10, -4 }, { 8973, 10, -4 }, { -6656, 10, -4 }, { 7838, 10, -4 }, { -1774, 10, -4 }, { -363, 10, -4 }, { -445, 10, -3 }, { -3945, 10, -4 }, { -16968, 10, -4 }, { 15442, 10, -4 }, { 2987, 10, -4 }, { -1422, 10, -3 }, { 13, 10, -1 }, { -20776, 10, -4 }, { 53, 10, -3 }, { -17768, 10, -4 }, { 26099, 10, -4 }, { 21695, 10, -4 }, { -12053, 10, -4 }, { -11958, 10, -4 }, { 10196, 10, -4 }, { 1517, 10, -3 }, { -10429, 10, -4 }, { 12, 10, -4 }, { -20814, 10, -4 }, { 21382, 10, -4 }, { 17476, 10, -4 }, { -26903, 10, -4 }, { 654, 10, -3 }, { -993, 10, -4 }, { -548, 10, -3 }, { -23565, 10, -4 }, { -19968, 10, -4 }, { -11972, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 9, 10, 11, 12, 13, 14, 15 }, aid2 { 9, 12, 8, 13, 10, 11, 14, 15, 17, 16, 16, 17 } } } } } }, 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 { 31, 10, 1 } }, { 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 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 0 }, { 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 '00000371E07B00000000000000000000000000000000000000003C78 81000000160000B14000001C00000000000C08C1180433C0830000008002244240008200002102 00088800086488882022C0D191842008688002C8C8271080400E08000200000200001000040000 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 "5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptad eca-2(7),3,5,10(15),11,13-hexaene" }, { 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 "5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptad eca-2(7),3,5,10(15),11,13-hexaene" }, { 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 "5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.0< SUP>10,15]heptadeca-2(7),3,5,10(15),11,13-hexaene" }, { 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 "5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptad eca-2(7),3,5,10(15),11,13-hexaene" }, { 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 "5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptad eca-2(7),3,5,10(15),11,13-hexaene" }, { 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 "5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptad eca-2(7),3,5,10(15),11,13-hexaene" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H18N2/c1-12-3-5-16-14(7-12)9-18-11-19(16)10-15 -8-13(2)4-6-17(15)18/h3-8H,9-11H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SXPSZIHEWFTLEQ-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 { 38, 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 "250.146998583" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H18N2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "250.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC2=C(C=C1)N3CC4=C(C=CC(=C4)C)N(C2)C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC2=C(C=C1)N3CC4=C(C=CC(=C4)C)N(C2)C3" }, { 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 { 65, 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 "250.146998583" } }, count { heavy-atom 19, 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 } } }