PC-Compounds ::= { { id { id cid 70132775 }, 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 }, element { n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18 }, aid2 { 6, 11, 7, 15, 25, 9, 15, 13, 33, 34, 6, 8, 19, 20, 7, 9, 12, 21, 22, 10, 11, 13, 14, 16, 23, 24, 17, 18, 26, 27, 28, 29, 30, 18, 31, 32 }, order { double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 52619, 10, -4 }, { 25836, 10, -4 }, { 25836, 10, -4 }, { 3508, 10, -3 }, { 43958, 10, -4 }, { 43958, 10, -4 }, { 35298, 10, -4 }, { 52619, 10, -4 }, { 35298, 10, -4 }, { 43958, 10, -4 }, { 52619, 10, -4 }, { 52619, 10, -4 }, { 43798, 10, -4 }, { 61719, 10, -4 }, { 2, 10, 0 }, { 61279, 10, -4 }, { 52778, 10, -4 }, { 61799, 10, -4 }, { 37853, 10, -4 }, { 41838, 10, -4 }, { 58725, 10, -4 }, { 54739, 10, -4 }, { 46513, 10, -4 }, { 50498, 10, -4 }, { 2391, 10, -3 }, { 67052, 10, -4 }, { 138, 10, -2 }, { 58179, 10, -4 }, { 66648, 10, -4 }, { 64379, 10, -4 }, { 52754, 10, -4 }, { 6718, 10, -3 }, { 35009, 10, -4 }, { 29747, 10, -4 } }, y { { -757, 10, -4 }, { -3804, 10, -4 }, { 1229, 10, -3 }, { 29558, 10, -4 }, { -15757, 10, -4 }, { -5757, 10, -4 }, { -757, 10, -4 }, { -20757, 10, -4 }, { 9243, 10, -4 }, { 14243, 10, -4 }, { 9243, 10, -4 }, { -30757, 10, -4 }, { 24658, 10, -4 }, { 14311, 10, -4 }, { 4243, 10, -4 }, { -35757, 10, -4 }, { 29936, 10, -4 }, { 24727, 10, -4 }, { -1468, 10, -3 }, { -21583, 10, -4 }, { -21834, 10, -4 }, { -14931, 10, -4 }, { -2968, 10, -3 }, { -36583, 10, -4 }, { -9698, 10, -4 }, { 1115, 10, -3 }, { 4243, 10, -4 }, { -41126, 10, -4 }, { -38857, 10, -4 }, { -30388, 10, -4 }, { 36136, 10, -4 }, { 27807, 10, -4 }, { 35757, 10, -4 }, { 26396, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 3, 3, 6, 7, 9, 10, 10, 11, 13, 14, 17 }, aid2 { 6, 11, 7, 15, 9, 15, 7, 9, 10, 11, 13, 14, 17, 18, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 283, 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 2 }, { 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 '00000371E07380000000000000000000000000000001600000003C40 00000000000058B1FE00001C00100000000C08811E0437D0F6C99000A0032463640082802DB112 A009D9A03874988868E2C0D9D1942408689002C8C8271080C00E00000000040200000000000008 040000000000000000'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 "4-butyl-3H-imidazo[4,5-c]quinolin-9-amine" }, { 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 "4-butyl-3H-imidazo[4,5-c]quinolin-9-amine" }, { 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 "4-butyl-3H-imidazo[4,5-c]quinolin-9-amine" }, { 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 "4-butyl-3H-imidazo[4,5-c]quinolin-9-amine" }, { 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 "4-butyl-3H-imidazo[4,5-c]quinolin-9-amine" }, { 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 "(4-butyl-3H-imidazo[4,5-c]quinolin-9-yl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H16N4/c1-2-3-6-11-13-14(17-8-16-13)12-9(15)5-4 -7-10(12)18-11/h4-5,7-8H,2-3,6,15H2,1H3,(H,16,17)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YROHGAIBRLLLRV-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 { 28, 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 "240.137496527" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H16N4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "240.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCC1=NC2=CC=CC(=C2C3=C1NC=N3)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCC1=NC2=CC=CC(=C2C3=C1NC=N3)N" }, { 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 { 676, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "240.137496527" } }, 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 } } }