PC-Compounds ::= { { id { id cid 72512 }, 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 { o, n, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 21, 21, 21 }, aid2 { 18, 21, 5, 9, 22, 17, 20, 5, 6, 7, 8, 9, 12, 10, 13, 11, 14, 15, 11, 17, 16, 18, 23, 24, 25, 26, 27, 28, 29, 19, 30, 20, 31, 32, 19, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, 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 { { 29788, 10, -4 }, { 58389, 10, -4 }, { 96884, 10, -4 }, { 63356, 10, -4 }, { 66446, 10, -4 }, { 53416, 10, -4 }, { 70048, 10, -4 }, { 76228, 10, -4 }, { 50352, 10, -4 }, { 79829, 10, -4 }, { 82919, 10, -4 }, { 466, 10, -2 }, { 66957, 10, -4 }, { 79318, 10, -4 }, { 4026, 10, -3 }, { 93073, 10, -4 }, { 86679, 10, -4 }, { 36457, 10, -4 }, { 33266, 10, -4 }, { 100103, 10, -4 }, { 2, 10, 0 }, { 58378, 10, -4 }, { 48578, 10, -4 }, { 61061, 10, -4 }, { 65041, 10, -4 }, { 72854, 10, -4 }, { 85215, 10, -4 }, { 81234, 10, -4 }, { 73422, 10, -4 }, { 38417, 10, -4 }, { 94921, 10, -4 }, { 84695, 10, -4 }, { 27207, 10, -4 }, { 106162, 10, -4 }, { 21271, 10, -4 }, { 13932, 10, -4 }, { 18729, 10, -4 } }, y { { -15432, 10, -4 }, { 13037, 10, -4 }, { -13408, 10, -4 }, { -2295, 10, -4 }, { 7215, 10, -4 }, { -227, 10, -3 }, { -9727, 10, -4 }, { 9294, 10, -4 }, { 7187, 10, -4 }, { -7648, 10, -4 }, { 1863, 10, -4 }, { -10065, 10, -4 }, { -19237, 10, -4 }, { 18805, 10, -4 }, { 9505, 10, -4 }, { 4185, 10, -4 }, { -15495, 10, -4 }, { -7981, 10, -4 }, { 187, 10, -3 }, { -3501, 10, -4 }, { -13383, 10, -4 }, { 19237, 10, -4 }, { -1594, 10, -3 }, { -17322, 10, -4 }, { -25134, 10, -4 }, { -21153, 10, -4 }, { 16889, 10, -4 }, { 24701, 10, -4 }, { 20721, 10, -4 }, { 15425, 10, -4 }, { 10104, 10, -4 }, { -21369, 10, -4 }, { 3187, 10, -4 }, { -2189, 10, -4 }, { -7314, 10, -4 }, { -12112, 10, -4 }, { -19451, 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 { 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 7, 8, 9, 10, 10, 11, 12, 15, 16, 18 }, aid2 { 5, 9, 17, 20, 5, 6, 7, 8, 9, 12, 10, 11, 15, 11, 17, 16, 18, 19, 20, 19 } } } } } }, 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 { 387, 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 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 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 1 }, { 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 '00000371E07B20000000000000000000000000000001600000003C60 80000000000058B1FE00001E00100000000C0CC19E063EC6F2C99400A003346744008288203122 2008D9203E6C980C26E2C4B19B84302864D011C8E807B0D0F30EC8400340001200009080068000 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 "9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazole" }, { 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 "9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazole" }, { 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 "9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazole" }, { 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 "9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazole" }, { 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 "9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazole" }, { 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 "9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H16N2O/c1-10-15-9-19-7-6-13(15)11(2)18-17(10)1 4-8-12(21-3)4-5-16(14)20-18/h4-9,20H,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BKRMCDAOAQWNTG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 48, 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 "276.126263138" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H16N2O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "276.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C2C=CN=CC2=C(C3=C1NC4=C3C=C(C=C4)OC)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=C2C=CN=CC2=C(C3=C1NC4=C3C=C(C=C4)OC)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 { 379, 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 "276.126263138" } }, count { heavy-atom 21, 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 } } }