PC-Compounds ::= { { id { id cid 5280953 }, 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 }, element { o, n, n, 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, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 12, 16, 6, 7, 17, 8, 14, 5, 7, 9, 6, 11, 8, 10, 15, 13, 18, 12, 19, 14, 20, 13, 21, 22, 23, 24, 25, 26, 27, 28 }, order { single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, 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 }, conformers { { x { { 2672, 10, -3 }, { 61767, 10, -4 }, { 8704, 10, -3 }, { 56767, 10, -4 }, { 66767, 10, -4 }, { 69857, 10, -4 }, { 53677, 10, -4 }, { 80011, 10, -4 }, { 49917, 10, -4 }, { 43523, 10, -4 }, { 73617, 10, -4 }, { 36493, 10, -4 }, { 39712, 10, -4 }, { 83822, 10, -4 }, { 82991, 10, -4 }, { 2, 10, 0 }, { 61767, 10, -4 }, { 51901, 10, -4 }, { 41675, 10, -4 }, { 71633, 10, -4 }, { 35581, 10, -4 }, { 87952, 10, -4 }, { 88909, 10, -4 }, { 84839, 10, -4 }, { 77073, 10, -4 }, { 15408, 10, -4 }, { 15834, 10, -4 }, { 24592, 10, -4 } }, y { { -608, 10, -4 }, { 8518, 10, -4 }, { -2724, 10, -4 }, { -6871, 10, -4 }, { -6871, 10, -4 }, { 264, 10, -3 }, { 264, 10, -3 }, { 4963, 10, -4 }, { -14718, 10, -4 }, { 4963, 10, -4 }, { -14718, 10, -4 }, { -2724, 10, -4 }, { -12631, 10, -4 }, { -12631, 10, -4 }, { 14508, 10, -4 }, { -8013, 10, -4 }, { 14718, 10, -4 }, { -20592, 10, -4 }, { 10881, 10, -4 }, { -20592, 10, -4 }, { -17254, 10, -4 }, { -17254, 10, -4 }, { 12661, 10, -4 }, { 20426, 10, -4 }, { 16356, 10, -4 }, { -3847, 10, -4 }, { -12605, 10, -4 }, { -1218, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 9, 10, 11, 12 }, aid2 { 6, 7, 8, 14, 5, 7, 9, 6, 11, 8, 10, 13, 12, 14, 13 } } } } } }, 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 { 258, 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 '00000371C07320000000000000000000000000000001600000003C40 0000000000005801FE00001E00100000000C0CC19E063EC6F2C99400A003346744008288243132 2008D9203E7C980C66E2C4B19B94302866D019C8E80790D0F30EA0000002000200004000000400 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 "7-methoxy-1-methyl-9H-pyrido[3,4-b]indole" }, { 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 "7-methoxy-1-methyl-9H-pyrido[3,4-b]indole" }, { 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 "7-methoxy-1-methyl-9H-pyrido[3,4-b]indole" }, { 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 "7-methoxy-1-methyl-9H-pyrido[3,4-b]indole" }, { 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 "7-methoxy-1-methyl-9H-pyrido[3,4-b]indole" }, { 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 "7-methoxy-1-methyl-9H-beta-carboline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12( 10)15-13/h3-7,15H,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BXNJHAXVSOCGBA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 36, 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 "212.094963011" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C13H12N2O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "212.25" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC" }, { 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 "212.094963011" } }, count { heavy-atom 16, 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 } } }