PC-Compounds ::= { { id { id cid 67250148 }, 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, 38, 39 }, element { o, o, n, c, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 11, 12, 12, 13, 13, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 10, 14, 16, 4, 5, 7, 6, 23, 24, 10, 11, 8, 25, 26, 9, 12, 10, 27, 28, 11, 13, 29, 15, 30, 14, 31, 15, 32, 17, 33, 34, 18, 19, 20, 35, 21, 36, 22, 37, 22, 38, 39 }, order { double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 38, 39 }, conformers { { x { { 112311, 10, -4 }, { 5604, 10, -3 }, { 96087, 10, -4 }, { 102937, 10, -4 }, { 99177, 10, -4 }, { 113142, 10, -4 }, { 86087, 10, -4 }, { 116361, 10, -4 }, { 82997, 10, -4 }, { 109331, 10, -4 }, { 91087, 10, -4 }, { 79237, 10, -4 }, { 72843, 10, -4 }, { 65814, 10, -4 }, { 69032, 10, -4 }, { 4932, 10, -3 }, { 39547, 10, -4 }, { 36493, 10, -4 }, { 32827, 10, -4 }, { 2672, 10, -3 }, { 23053, 10, -4 }, { 2, 10, 0 }, { 97637, 10, -4 }, { 1052, 10, -2 }, { 113326, 10, -4 }, { 119279, 10, -4 }, { 121842, 10, -4 }, { 120153, 10, -4 }, { 91087, 10, -4 }, { 81221, 10, -4 }, { 70995, 10, -4 }, { 64902, 10, -4 }, { 46976, 10, -4 }, { 54565, 10, -4 }, { 4066, 10, -3 }, { 3472, 10, -3 }, { 24827, 10, -4 }, { 18887, 10, -4 }, { 1394, 10, -3 } }, y { { 14613, 10, -4 }, { -503, 10, -4 }, { -6766, 10, -4 }, { -14613, 10, -4 }, { 2745, 10, -4 }, { -12526, 10, -4 }, { -6766, 10, -4 }, { -2619, 10, -4 }, { 2745, 10, -4 }, { 5067, 10, -4 }, { 8623, 10, -4 }, { -14613, 10, -4 }, { 5067, 10, -4 }, { -2619, 10, -4 }, { -12526, 10, -4 }, { -7908, 10, -4 }, { -5791, 10, -4 }, { 3731, 10, -4 }, { -13197, 10, -4 }, { 5848, 10, -4 }, { -1108, 10, -3 }, { -1558, 10, -4 }, { -17831, 10, -4 }, { -20385, 10, -4 }, { -18723, 10, -4 }, { -13405, 10, -4 }, { -5516, 10, -4 }, { 2286, 10, -4 }, { 14823, 10, -4 }, { -20487, 10, -4 }, { 10986, 10, -4 }, { -17149, 10, -4 }, { -13648, 10, -4 }, { -11214, 10, -4 }, { 8322, 10, -4 }, { -19101, 10, -4 }, { 11752, 10, -4 }, { -15672, 10, -4 }, { -245, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 5, 7, 7, 9, 9, 12, 13, 14, 17, 17, 18, 19, 20, 21 }, aid2 { 5, 7, 11, 9, 12, 11, 13, 15, 14, 15, 18, 19, 20, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 404, 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 0 }, { 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 3 }, { 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 '00000371E07A30000000000000000000000000000001600000003C60 8000000000005801F400001E00000000000C0CE19E0630C6F30C1400A803A47244008288202722 2008D821BE6CD80C26F2C4B5BB863928E4C011C8E987BCD9F39E00400100000200000080020000 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 "2-benzyloxy-7,8-dihydro-6H-pyrido[1,2-a]indol-9-one" }, { 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 "2-phenylmethoxy-7,8-dihydro-6H-pyrido[1,2-a]indol-9-one" }, { 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 "2-phenylmethoxy-7,8-dihydro-6H-pyrido[1,2-a]indol-9 -one" }, { 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 "2-phenylmethoxy-7,8-dihydro-6H-pyrido[1,2-a]indol-9-one" }, { 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 "2-phenylmethoxy-7,8-dihydro-6H-pyrido[1,2-a]indol-9-one" }, { 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 "2-benzoxy-7,8-dihydro-6H-pyrid[1,2-a]indol-9-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H17NO2/c21-19-7-4-10-20-17-9-8-16(11-15(17)12- 18(19)20)22-13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12H,4,7,10,13H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VFNSKYUKUGORSH-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 { 36, 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 "291.125928785" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H17NO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "291.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(=O)C2=CC3=C(N2C1)C=CC(=C3)OCC4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(=O)C2=CC3=C(N2C1)C=CC(=C3)OCC4=CC=CC=C4" }, { 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 { 312, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "291.125928785" } }, count { heavy-atom 22, 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 } } }