PC-Compounds ::= { { id { id cid 368982 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14 }, aid2 { 15, 29, 4, 8, 21, 5, 10, 22, 5, 11, 16, 6, 7, 9, 8, 17, 18, 19, 20, 10, 12, 13, 23, 24, 25, 14, 26, 15, 27, 15, 28 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 11, below 16, parity any, type tetrahedral } }, 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 }, conformers { { x { { 24166, 10, -4 }, { 84487, 10, -4 }, { 59213, 10, -4 }, { 77458, 10, -4 }, { 67304, 10, -4 }, { 64213, 10, -4 }, { 71063, 10, -4 }, { 81268, 10, -4 }, { 54213, 10, -4 }, { 51123, 10, -4 }, { 80438, 10, -4 }, { 47364, 10, -4 }, { 40969, 10, -4 }, { 37158, 10, -4 }, { 3394, 10, -3 }, { 83509, 10, -4 }, { 65763, 10, -4 }, { 73326, 10, -4 }, { 81453, 10, -4 }, { 87406, 10, -4 }, { 90546, 10, -4 }, { 59213, 10, -4 }, { 86356, 10, -4 }, { 82285, 10, -4 }, { 74519, 10, -4 }, { 49348, 10, -4 }, { 39122, 10, -4 }, { 33028, 10, -4 }, { 2, 10, 0 } }, y { { -608, 10, -4 }, { -2724, 10, -4 }, { 8518, 10, -4 }, { 4963, 10, -4 }, { 264, 10, -3 }, { -6871, 10, -4 }, { -14718, 10, -4 }, { -12631, 10, -4 }, { -6871, 10, -4 }, { 264, 10, -3 }, { 14508, 10, -4 }, { -14718, 10, -4 }, { 4963, 10, -4 }, { -12631, 10, -4 }, { -2724, 10, -4 }, { 631, 10, -3 }, { -17936, 10, -4 }, { -2049, 10, -3 }, { -18828, 10, -4 }, { -1351, 10, -3 }, { -1412, 10, -4 }, { 14718, 10, -4 }, { 12661, 10, -4 }, { 20426, 10, -4 }, { 16356, 10, -4 }, { -20592, 10, -4 }, { 10881, 10, -4 }, { -17254, 10, -4 }, { -5199, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 5, 6, 9, 9, 10, 12, 13, 14 }, aid2 { 5, 10, 11, 6, 9, 10, 12, 13, 14, 15, 15 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 246, 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 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 '00000371C07320000000000000000000000000000001600000003C40 0000000000005801F000001E00100800000C2CC19E0432C6F2C99200A003246244008280202122 200899A03E6C980866E2C2919394700866D019C8D80790D0F30EA0000002000200004000000400 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 "1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-7-ol" }, { 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 "1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-7-ol" }, { 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 "1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-7 -ol" }, { 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 "1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-7-ol" }, { 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 "1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-7-ol" }, { 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 "1-methyl-2,3,4,9-tetrahydro-1H-beta-carbolin-7-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C12H14N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)1 4-12/h2-3,6-7,13-15H,4-5H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AZTMWIPCEFFOJD-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 { 15, 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 "202.110613074" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C12H14N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "202.25" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1C2=C(CCN1)C3=C(N2)C=C(C=C3)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1C2=C(CCN1)C3=C(N2)C=C(C=C3)O" }, { 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 { 48, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "202.110613074" } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }