PC-Compounds ::= { { id { id cid 73484 }, 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 }, element { n, n, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18 }, aid2 { 3, 10, 15, 12, 13, 31, 4, 5, 19, 6, 9, 20, 7, 21, 22, 8, 14, 8, 13, 12, 11, 23, 11, 24, 25, 17, 16, 26, 18, 27, 28, 29, 30, 18, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 1, top 4, bottom 5, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 6, bottom 9, below 20, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 46681, 10, -4 }, { 56561, 10, -4 }, { 4652, 10, -3 }, { 3786, 10, -3 }, { 5518, 10, -3 }, { 3786, 10, -3 }, { 5518, 10, -3 }, { 4652, 10, -3 }, { 2876, 10, -3 }, { 377, 10, -2 }, { 2868, 10, -3 }, { 46681, 10, -4 }, { 6136, 10, -3 }, { 2876, 10, -3 }, { 55398, 10, -4 }, { 377, 10, -2 }, { 2, 10, 0 }, { 2868, 10, -3 }, { 53914, 10, -4 }, { 30532, 10, -4 }, { 61286, 10, -4 }, { 57301, 10, -4 }, { 23427, 10, -4 }, { 4171, 10, -3 }, { 33727, 10, -4 }, { 67538, 10, -4 }, { 23427, 10, -4 }, { 58436, 10, -4 }, { 60803, 10, -4 }, { 5236, 10, -3 }, { 59421, 10, -4 }, { 37724, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 }, { 23298, 10, -4 } }, y { { 21062, 10, -4 }, { -20839, 10, -4 }, { 10647, 10, -4 }, { 5647, 10, -4 }, { 5647, 10, -4 }, { -4353, 10, -4 }, { -4353, 10, -4 }, { -9353, 10, -4 }, { 10716, 10, -4 }, { 2634, 10, -3 }, { 21132, 10, -4 }, { -19768, 10, -4 }, { -12136, 10, -4 }, { -9421, 10, -4 }, { 25962, 10, -4 }, { -25045, 10, -4 }, { 26098, 10, -4 }, { -19837, 10, -4 }, { 14841, 10, -4 }, { 1341, 10, -4 }, { 4571, 10, -4 }, { 11474, 10, -4 }, { 7554, 10, -4 }, { 31069, 10, -4 }, { 311, 10, -2 }, { -11619, 10, -4 }, { -6259, 10, -4 }, { 20557, 10, -4 }, { 29, 10, -1 }, { 31367, 10, -4 }, { -2634, 10, -3 }, { -31245, 10, -4 }, { 3148, 10, -3 }, { 29178, 10, -4 }, { 20717, 10, -4 }, { -22916, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 4, 6, 6, 7, 7, 8, 12, 14, 16 }, aid2 { 12, 13, 19, 20, 8, 14, 8, 13, 12, 16, 18, 18 } } } } } }, 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 { 375, 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 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 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 '00000371E07B00000000000000000000000000000001600000003060 80000000000058C1F000001C00100000000D28C11E043EC0F3C99000A003346744008280203102 2008D9A03864980820E2C09191842008609000C8C8071080C00E80000040001200009000048000 240000000000000000'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 "(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydro-4H-indolo[4, 3-fg]quinoline" }, { 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 "(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydro-4H-indolo[4, 3-fg]quinoline" }, { 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 "(6aR,10aR)-7,9-dimethyl-6,6 a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline" }, { 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 "(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydro-4H-indolo[4, 3-fg]quinoline" }, { 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 "(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydro-4H-indolo[4, 3-fg]quinoline" }, { 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 "(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydro-4H-indolo[4, 3-fg]quinoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14) 7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/t13-,15-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XJOOMMHNYOJWCZ-UKRRQHHQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 26, 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 "238.146998583" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H18N2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "238.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC2C(CC3=CNC4=CC=CC2=C34)N(C1)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)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 { 19, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "238.146998583" } }, count { heavy-atom 18, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }