PC-Compounds ::= { { id { id cid 107838 }, 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 }, element { n, n, 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, 2, 3, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13 }, aid2 { 4, 9, 20, 6, 8, 21, 4, 5, 7, 6, 8, 14, 15, 16, 17, 9, 10, 18, 19, 11, 12, 22, 13, 23, 13, 24, 25 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 45274, 10, -4 }, { 70547, 10, -4 }, { 50274, 10, -4 }, { 53364, 10, -4 }, { 57123, 10, -4 }, { 63518, 10, -4 }, { 40274, 10, -4 }, { 67328, 10, -4 }, { 37183, 10, -4 }, { 33424, 10, -4 }, { 27029, 10, -4 }, { 23219, 10, -4 }, { 2, 10, 0 }, { 51824, 10, -4 }, { 59387, 10, -4 }, { 68742, 10, -4 }, { 61122, 10, -4 }, { 67513, 10, -4 }, { 73466, 10, -4 }, { 45274, 10, -4 }, { 76607, 10, -4 }, { 35408, 10, -4 }, { 25182, 10, -4 }, { 19088, 10, -4 }, { 1394, 10, -3 } }, y { { 8518, 10, -4 }, { -2724, 10, -4 }, { -6871, 10, -4 }, { 264, 10, -3 }, { -14718, 10, -4 }, { 4963, 10, -4 }, { -6871, 10, -4 }, { -12631, 10, -4 }, { 264, 10, -3 }, { -14718, 10, -4 }, { 4963, 10, -4 }, { -12631, 10, -4 }, { -2724, 10, -4 }, { -17936, 10, -4 }, { -2049, 10, -3 }, { 8302, 10, -4 }, { 10681, 10, -4 }, { -18828, 10, -4 }, { -1351, 10, -3 }, { 14718, 10, -4 }, { -1412, 10, -4 }, { -20592, 10, -4 }, { 10881, 10, -4 }, { -17254, 10, -4 }, { -1412, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 7, 7, 9, 10, 11, 12 }, aid2 { 4, 9, 4, 7, 9, 10, 11, 12, 13, 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 { 193, 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 1 }, { 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 2 }, { 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 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 "2021.10.14" }, value binary '00000371C07300000000000000000000000000000001600000003C40 0000000000005801F000001C00100000000C08C11E0430C0F2C99000A003246244008280202102 200899A03864980860E2C09191942008609000C8C8071080C00E80000000000200000000000000 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 "2,3,4,9-tetrahydro-1H-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 "2,3,4,9-tetrahydro-1H-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 "2,3,4,9-tetrahydro-1H-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 "2,3,4,9-tetrahydro-1H-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 "2,3,4,9-tetrahydro-1H-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 "2,3,4,9-tetrahydro-1H-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/C11H12N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1 -4,12-13H,5-7H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CFTOTSJVQRFXOF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 15, 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 "172.100048391" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C11H12N2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "172.23" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CNCC2=C1C3=CC=CC=C3N2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CNCC2=C1C3=CC=CC=C3N2" }, { 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 { 278, 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 "172.100048391" } }, count { heavy-atom 13, 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 } } }