PC-Compounds ::= { { id { id cid 11957262 }, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, element { o, o, o, o, o, n, n, n, c, c, c, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 14, 15, 19, 28, 21, 29, 30, 33, 9, 14, 17, 15, 24, 43, 22, 25, 10, 13, 34, 11, 15, 35, 12, 16, 14, 18, 20, 22, 19, 36, 37, 38, 39, 21, 40, 21, 23, 41, 42, 25, 44, 26, 27, 45, 30, 46, 31, 47, 48, 49, 50, 51, 52, 53, 32, 32, 54, 55, 56, 57, 58 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 13, below 34, parity any, type tetrahedral }, tetrahedral { center 10, above 9, top 11, bottom 15, below 35, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 63981, 10, -4 }, { 72641, 10, -4 }, { 2868, 10, -3 }, { 2868, 10, -3 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 46381, 10, -4 }, { 81301, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 89962, 10, -4 }, { 3732, 10, -3 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 5532, 10, -3 }, { 98622, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 2, 10, 0 }, { 28718, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 58611, 10, -4 }, { 46453, 10, -4 }, { 78201, 10, -4 }, { 86671, 10, -4 }, { 84401, 10, -4 }, { 46453, 10, -4 }, { 89962, 10, -4 }, { 75932, 10, -4 }, { 49951, 10, -4 }, { 103991, 10, -4 }, { 103991, 10, -4 }, { 6935, 10, -3 }, { 41291, 10, -4 }, { 16921, 10, -4 }, { 14619, 10, -4 }, { 23079, 10, -4 }, { 22518, 10, -4 }, { 28742, 10, -4 }, { 34918, 10, -4 }, { 41291, 10, -4 }, { 5532, 10, -3 }, { 78841, 10, -4 }, { 72641, 10, -4 }, { 66441, 10, -4 } }, y { { -42379, 10, -4 }, { 2621, 10, -4 }, { -12138, 10, -4 }, { -32621, 10, -4 }, { 32621, 10, -4 }, { -27379, 10, -4 }, { 2621, 10, -4 }, { 2621, 10, -4 }, { -17379, 10, -4 }, { -12379, 10, -4 }, { -17379, 10, -4 }, { -27379, 10, -4 }, { -12379, 10, -4 }, { -32379, 10, -4 }, { -2379, 10, -4 }, { -12033, 10, -4 }, { -32379, 10, -4 }, { -32726, 10, -4 }, { -17171, 10, -4 }, { -17379, 10, -4 }, { -27587, 10, -4 }, { -2379, 10, -4 }, { -12379, 10, -4 }, { 12621, 10, -4 }, { -2379, 10, -4 }, { 17621, 10, -4 }, { 17621, 10, -4 }, { -17104, 10, -4 }, { -42621, 10, -4 }, { 27621, 10, -4 }, { 27621, 10, -4 }, { 32621, 10, -4 }, { 42621, 10, -4 }, { -11179, 10, -4 }, { -9279, 10, -4 }, { -5833, 10, -4 }, { -37749, 10, -4 }, { -35479, 10, -4 }, { -2701, 10, -3 }, { -38926, 10, -4 }, { -23579, 10, -4 }, { 721, 10, -4 }, { -479, 10, -4 }, { -15479, 10, -4 }, { 721, 10, -4 }, { 14521, 10, -4 }, { 14521, 10, -4 }, { -11723, 10, -4 }, { -20184, 10, -4 }, { -22486, 10, -4 }, { -42645, 10, -4 }, { -48821, 10, -4 }, { -42597, 10, -4 }, { 30721, 10, -4 }, { 38821, 10, -4 }, { 42621, 10, -4 }, { 48821, 10, -4 }, { 42621, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 10, 11, 11, 12, 13, 13, 16, 18, 19, 20, 23, 24, 24, 26, 27, 30, 31 }, aid2 { 22, 25, 13, 15, 12, 16, 18, 20, 22, 19, 21, 21, 23, 25, 26, 27, 30, 31, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 691, 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 6 }, { 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 1 }, { 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 6 }, { 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 '00000371E07B38000000000000000000000000000000000000003C78 81000000000000B1D000001E00100000000D2CC19A063EC693C81400A802357754008288203522 2008D8213EECD80D26FAC4F59B84312A66D619CAE987BADFF3DEA0000102001040004000020400 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 "6,7-dimethoxy-N-(3-methoxyphenyl)-2-methyl-1-oxo-3-(3-pyri dyl)-3,4-dihydroisoquinoline-4-carboxamide" }, { 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 "6,7-dimethoxy-N-(3-methoxyphenyl)-2-methyl-1-oxo-3-(3-pyri dinyl)-3,4-dihydroisoquinoline-4-carboxamide" }, { 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 "6,7-dimethoxy-N-(3-methoxyphenyl)-2-methyl-1-oxo-3- pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide" }, { 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 "6,7-dimethoxy-N-(3-methoxyphenyl)-2-methyl-1-oxo-3-pyridin -3-yl-3,4-dihydroisoquinoline-4-carboxamide" }, { 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 "6,7-dimethoxy-N-(3-methoxyphenyl)-2-methyl-1-oxidanylidene -3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide" }, { 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-keto-6,7-dimethoxy-N-(3-methoxyphenyl)-2-methyl-3-(3-pyr idyl)-3,4-dihydroisoquinoline-4-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H25N3O5/c1-28-23(15-7-6-10-26-14-15)22(24(29)2 7-16-8-5-9-17(11-16)31-2)18-12-20(32-3)21(33-4)13-19(18)25(28)30/h5-14,22-23H, 1-4H3,(H,27,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UWHFKZIYVWZHTH-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 { 23, 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 "447.17942091" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H25N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "447.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C(C(C2=CC(=C(C=C2C1=O)OC)OC)C(=O)NC3=CC(=CC=C3)OC)C4=CN =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 "CN1C(C(C2=CC(=C(C=C2C1=O)OC)OC)C(=O)NC3=CC(=CC=C3)OC)C4=CN =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 { 9, 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 "447.17942091" } }, count { heavy-atom 33, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }