PC-Compounds ::= { { id { id cid 388029 }, 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 }, element { n, n, n, n, 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, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 6, 8, 20, 5, 11, 14, 28, 29, 18, 30, 31, 6, 7, 10, 8, 12, 13, 10, 11, 16, 21, 17, 15, 22, 14, 23, 15, 24, 19, 25, 18, 26, 19, 27 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 59065, 10, -4 }, { 70724, 10, -4 }, { 2417, 10, -3 }, { 104223, 10, -4 }, { 64033, 10, -4 }, { 67123, 10, -4 }, { 54092, 10, -4 }, { 51028, 10, -4 }, { 83596, 10, -4 }, { 76904, 10, -4 }, { 80505, 10, -4 }, { 47276, 10, -4 }, { 40936, 10, -4 }, { 33942, 10, -4 }, { 37133, 10, -4 }, { 9375, 10, -3 }, { 87355, 10, -4 }, { 9756, 10, -3 }, { 100779, 10, -4 }, { 59055, 10, -4 }, { 7882, 10, -3 }, { 49255, 10, -4 }, { 39094, 10, -4 }, { 32998, 10, -4 }, { 95597, 10, -4 }, { 85371, 10, -4 }, { 106838, 10, -4 }, { 2, 10, 0 }, { 22282, 10, -4 }, { 110292, 10, -4 }, { 102284, 10, -4 } }, y { { 16796, 10, -4 }, { -5968, 10, -4 }, { 7753, 10, -4 }, { -17107, 10, -4 }, { 1463, 10, -4 }, { 10974, 10, -4 }, { 1489, 10, -4 }, { 10946, 10, -4 }, { 5621, 10, -4 }, { 13053, 10, -4 }, { -3889, 10, -4 }, { -6306, 10, -4 }, { 13263, 10, -4 }, { 5628, 10, -4 }, { -4223, 10, -4 }, { 7944, 10, -4 }, { -11737, 10, -4 }, { -965, 10, -3 }, { 257, 10, -4 }, { 22996, 10, -4 }, { 18949, 10, -4 }, { -12182, 10, -4 }, { 19183, 10, -4 }, { -8842, 10, -4 }, { 13862, 10, -4 }, { -17611, 10, -4 }, { 1569, 10, -4 }, { 3165, 10, -4 }, { 13659, 10, -4 }, { -15841, 10, -4 }, { -22996, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 5, 5, 6, 7, 7, 8, 9, 9, 9, 11, 12, 13, 14, 16, 17, 18 }, aid2 { 6, 8, 5, 11, 6, 7, 10, 8, 12, 13, 10, 11, 16, 17, 15, 14, 15, 19, 18, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 347, 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 3 }, { 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 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 "2021.05.07" }, value binary '00000371C07380000000000000000000000000000001600000003C60 80000000000058B1FE00001C00100000000C08811E0030C0F2C99000A003246244008280242112 200899203074980860E2C0D1D1942408609000C8C8071080C00E08000000040200001000000008 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 "10H-indolo[3,2-b]quinoline-3,8-diamine" }, { 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 "10H-indolo[3,2-b]quinoline-3,8-diamine" }, { 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 "10H-indolo[3,2-b]quinoline-3,8-diamine" }, { 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 "10H-indolo[3,2-b]quinoline-3,8-diamine" }, { 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 "10H-indolo[3,2-b]quinoline-3,8-diamine" }, { 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 "(3-amino-10H-quindolin-8-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/C15H12N4/c16-9-2-1-8-5-14-15(19-12(8)6-9)11-4-3-1 0(17)7-13(11)18-14/h1-7,18H,16-17H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VXJCEYHNPBHQOS-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 { 24, 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 "248.106196400" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H12N4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "248.28" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC2=NC3=C(C=C21)NC4=C3C=CC(=C4)N)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC2=NC3=C(C=C21)NC4=C3C=CC(=C4)N)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 { 807, 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 "248.106196400" } }, 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 } } }