PC-Compounds ::= { { id { id cid 82143 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18 }, aid2 { 3, 6, 10, 4, 8, 4, 5, 9, 8, 11, 7, 12, 9, 13, 14, 19, 20, 21, 22, 16, 23, 15, 24, 17, 25, 18, 26, 17, 27, 18, 28, 29, 30 }, order { single, single, single, single, double, single, double, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 56782, 10, -4 }, { 45124, 10, -4 }, { 50091, 10, -4 }, { 53181, 10, -4 }, { 4015, 10, -3 }, { 66564, 10, -4 }, { 69654, 10, -4 }, { 37086, 10, -4 }, { 62962, 10, -4 }, { 53692, 10, -4 }, { 33334, 10, -4 }, { 73413, 10, -4 }, { 79808, 10, -4 }, { 26994, 10, -4 }, { 83618, 10, -4 }, { 23191, 10, -4 }, { 86837, 10, -4 }, { 2, 10, 0 }, { 64878, 10, -4 }, { 47795, 10, -4 }, { 51776, 10, -4 }, { 59588, 10, -4 }, { 35313, 10, -4 }, { 71429, 10, -4 }, { 81655, 10, -4 }, { 25152, 10, -4 }, { 87749, 10, -4 }, { 19056, 10, -4 }, { 92897, 10, -4 }, { 13942, 10, -4 } }, y { { -6627, 10, -4 }, { 16137, 10, -4 }, { 805, 10, -4 }, { 10315, 10, -4 }, { 83, 10, -3 }, { -4548, 10, -4 }, { 4963, 10, -4 }, { 10287, 10, -4 }, { 12394, 10, -4 }, { -16137, 10, -4 }, { -6965, 10, -4 }, { -12395, 10, -4 }, { 7285, 10, -4 }, { 12605, 10, -4 }, { -10308, 10, -4 }, { -4881, 10, -4 }, { -401, 10, -4 }, { 497, 10, -3 }, { 18291, 10, -4 }, { -14222, 10, -4 }, { -22034, 10, -4 }, { -18053, 10, -4 }, { -1284, 10, -3 }, { -18269, 10, -4 }, { 13204, 10, -4 }, { 18525, 10, -4 }, { -14931, 10, -4 }, { -9501, 10, -4 }, { 911, 10, -4 }, { 6287, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 11, 12, 13, 14, 15, 16 }, aid2 { 3, 6, 4, 8, 5, 9, 8, 11, 7, 12, 9, 13, 14, 16, 15, 17, 18, 17, 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 { 316, 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 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 '00000371C07B00000000000000000000000000000001600000003C60 80000000000058B1D000001C00000000000C08811E0432C0F30C1000A003246244008280242112 2008D8203874980860E2C0D1D1942408608000C8C8071080C00E00000000000200000000000000 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-methylindolo[3,2-b]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 "5-methylindolo[3,2-b]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 "5-methylindolo[3,2-b]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 "5-methylindolo[3,2-b]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 "5-methylindolo[3,2-b]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 "5-methylquindoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H12N2/c1-18-15-9-5-2-6-11(15)10-14-16(18)12-7- 3-4-8-13(12)17-14/h2-10H,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KURWKDDWCJELSV-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 { 33, 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 "232.100048391" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H12N2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "232.28" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C2=CC=CC=C2C=C3C1=C4C=CC=CC4=N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C2=CC=CC=C2C=C3C1=C4C=CC=CC4=N3" }, { 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 { 178, 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 "232.100048391" } }, count { heavy-atom 18, 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 } } }