PC-Compounds ::= { { id { id cid 69970890 }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, element { o, o, n, c, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 16, 24, 17, 25, 4, 6, 10, 5, 8, 26, 7, 27, 28, 9, 11, 9, 13, 15, 29, 30, 14, 12, 31, 12, 32, 18, 16, 33, 17, 34, 35, 36, 37, 17, 19, 20, 21, 38, 22, 39, 23, 40, 23, 41, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 5, bottom 8, below 26, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 100479, 10, -4 }, { 8274, 10, -3 }, { 65298, 10, -4 }, { 73958, 10, -4 }, { 82619, 10, -4 }, { 65298, 10, -4 }, { 82619, 10, -4 }, { 73958, 10, -4 }, { 73958, 10, -4 }, { 55836, 10, -4 }, { 55836, 10, -4 }, { 5, 10, 0 }, { 91719, 10, -4 }, { 73798, 10, -4 }, { 82619, 10, -4 }, { 91799, 10, -4 }, { 82778, 10, -4 }, { 4, 10, 0 }, { 35, 10, -1 }, { 35, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 2, 10, 0 }, { 109119, 10, -4 }, { 7406, 10, -3 }, { 68589, 10, -4 }, { 84739, 10, -4 }, { 88725, 10, -4 }, { 67853, 10, -4 }, { 71838, 10, -4 }, { 5391, 10, -3 }, { 5391, 10, -3 }, { 97052, 10, -4 }, { 68393, 10, -4 }, { 79519, 10, -4 }, { 87988, 10, -4 }, { 85719, 10, -4 }, { 381, 10, -2 }, { 381, 10, -2 }, { 219, 10, -2 }, { 219, 10, -2 }, { 138, 10, -2 }, { 105999, 10, -4 }, { 114477, 10, -4 }, { 11224, 10, -3 }, { 7714, 10, -3 }, { 68679, 10, -4 }, { 70981, 10, -4 } }, y { { 17622, 10, -4 }, { 27863, 10, -4 }, { -1283, 10, -3 }, { -1783, 10, -3 }, { -1283, 10, -3 }, { -283, 10, -3 }, { -283, 10, -3 }, { -2783, 10, -3 }, { 217, 10, -3 }, { -15877, 10, -4 }, { 218, 10, -4 }, { -783, 10, -3 }, { 2239, 10, -4 }, { 12586, 10, -4 }, { -3283, 10, -3 }, { 12655, 10, -4 }, { 17863, 10, -4 }, { -783, 10, -3 }, { 831, 10, -4 }, { -1649, 10, -3 }, { 831, 10, -4 }, { -1649, 10, -3 }, { -783, 10, -3 }, { 12588, 10, -4 }, { 3283, 10, -3 }, { -2093, 10, -3 }, { -18656, 10, -4 }, { -11753, 10, -4 }, { -26753, 10, -4 }, { -33656, 10, -4 }, { -2177, 10, -3 }, { 6111, 10, -4 }, { -923, 10, -4 }, { 15623, 10, -4 }, { -38199, 10, -4 }, { -3593, 10, -3 }, { -2746, 10, -3 }, { 62, 10, -2 }, { -21859, 10, -4 }, { 62, 10, -2 }, { -21859, 10, -4 }, { -783, 10, -3 }, { 7231, 10, -4 }, { 9467, 10, -4 }, { 17946, 10, -4 }, { 38211, 10, -4 }, { 35909, 10, -4 }, { 27448, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 6, 7, 7, 9, 10, 11, 13, 14, 16, 18, 18, 19, 20, 21, 22 }, aid2 { 6, 10, 8, 11, 9, 13, 14, 12, 12, 16, 17, 17, 19, 20, 21, 22, 23, 23 } } } } } }, 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 { 436, 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 4 }, { 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 80000000000058B1D000001E00000000000C2CC19E063E86930C1400A003346744008288203122 2008D8203EEC980D26E2C4B19B84302A64C011CAE807B0D0F30EA0000100001040004000020000 208000000000000000'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 "5-ethyl-8,9-dimethoxy-2-phenyl-5,6-dihydropyrrolo[2,1-a]is oquinoline" }, { 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 "5-ethyl-8,9-dimethoxy-2-phenyl-5,6-dihydropyrrolo[2,1-a]is oquinoline" }, { 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 "5-ethyl-8,9-dimethoxy-2-phenyl-5,6-dihydropyrrolo[2,1-a]is oquinoline" }, { 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 "5-ethyl-8,9-dimethoxy-2-phenyl-5,6-dihydropyrrolo[2,1-a]is oquinoline" }, { 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 "5-ethyl-8,9-dimethoxy-2-phenyl-5,6-dihydropyrrolo[2,1-a]is oquinoline" }, { 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 "5-ethyl-8,9-dimethoxy-2-phenyl-5,6-dihydropyrrol[2,1-a]iso quinoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H23NO2/c1-4-18-10-16-12-21(24-2)22(25-3)13-19( 16)20-11-17(14-23(18)20)15-8-6-5-7-9-15/h5-9,11-14,18H,4,10H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OPFVRJMETMRDRV-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 { 48, 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 "333.172878976" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H23NO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "333.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1CC2=CC(=C(C=C2C3=CC(=CN13)C4=CC=CC=C4)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1CC2=CC(=C(C=C2C3=CC(=CN13)C4=CC=CC=C4)OC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 234, 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 "333.172878976" } }, count { heavy-atom 25, 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 } } }