PC-Compounds ::= { { id { id cid 27559 }, 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, 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, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15 }, aid2 { 3, 8, 11, 9, 10, 24, 4, 5, 6, 7, 9, 16, 17, 10, 18, 19, 8, 12, 13, 20, 21, 22, 23, 25, 26, 27, 14, 28, 15, 29, 15, 30, 31 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, 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, 26, 27, 28, 29, 30, 31 }, conformers { { x { { 57895, 10, -4 }, { 25896, 10, -4 }, { 47895, 10, -4 }, { 44805, 10, -4 }, { 42437, 10, -4 }, { 35599, 10, -4 }, { 52895, 10, -4 }, { 60985, 10, -4 }, { 32665, 10, -4 }, { 272, 10, -2 }, { 63773, 10, -4 }, { 53824, 10, -4 }, { 70565, 10, -4 }, { 63307, 10, -4 }, { 71734, 10, -4 }, { 48229, 10, -4 }, { 41574, 10, -4 }, { 31293, 10, -4 }, { 38985, 10, -4 }, { 34562, 10, -4 }, { 27335, 10, -4 }, { 21026, 10, -4 }, { 25266, 10, -4 }, { 2, 10, 0 }, { 68789, 10, -4 }, { 67417, 10, -4 }, { 58757, 10, -4 }, { 48766, 10, -4 }, { 75538, 10, -4 }, { 63931, 10, -4 }, { 77407, 10, -4 } }, y { { 10542, 10, -4 }, { 12433, 10, -4 }, { 10542, 10, -4 }, { 1032, 10, -4 }, { 18691, 10, -4 }, { -2353, 10, -4 }, { -4846, 10, -4 }, { 1032, 10, -4 }, { 19531, 10, -4 }, { 2712, 10, -4 }, { 18632, 10, -4 }, { -15221, 10, -4 }, { -3058, 10, -4 }, { -19531, 10, -4 }, { -13408, 10, -4 }, { 20904, 10, -4 }, { 24831, 10, -4 }, { -6813, 10, -4 }, { -7547, 10, -4 }, { 25433, 10, -4 }, { 22699, 10, -4 }, { 3281, 10, -4 }, { -3179, 10, -4 }, { 14349, 10, -4 }, { 14988, 10, -4 }, { 23648, 10, -4 }, { 22277, 10, -4 }, { -18807, 10, -4 }, { 644, 10, -4 }, { -25699, 10, -4 }, { -15908, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 4, 7, 7, 8, 12, 13, 14 }, aid2 { 3, 8, 4, 7, 8, 12, 13, 14, 15, 15 } } } } } }, 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 { 229, 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 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 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 '00000371E07300000000000000000000000000000001600000003000 00000580000058B1F000001C00100000000C08C11E0432C0F3CC1000A003246244008280202102 2008D8A03864980820E2C0D191842008609000C8C8071080C00E80000000000200000000000000 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 "6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-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 "6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-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 "6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-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 "6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-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 "6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-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 "6-methyl-2,3,4,5-tetrahydro-1H-azepin[4,5-b]indole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C13H16N2/c1-15-12-5-3-2-4-10(12)11-6-8-14-9-7-13( 11)15/h2-5,14H,6-9H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZBXDOQWPGBISAR-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 { 19, 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 "200.131348519" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C13H16N2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "200.28" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C2=C(CCNCC2)C3=CC=CC=C31" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C2=C(CCNCC2)C3=CC=CC=C31" }, { 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 { 17, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "200.131348519" } }, count { heavy-atom 15, 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 } } }