PC-Compounds ::= { { id { id cid 5537 }, 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 }, element { 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, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 13, 13, 14, 14, 16, 16, 17, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 12, 17, 28, 18, 29, 7, 9, 12, 12, 15, 19, 15, 20, 8, 31, 32, 10, 33, 34, 11, 13, 11, 14, 16, 15, 35, 17, 36, 18, 37, 18, 38, 39, 40, 21, 22, 24, 26, 25, 27, 24, 25, 30, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 55099, 10, -4 }, { 99103, 10, -4 }, { 81364, 10, -4 }, { 63923, 10, -4 }, { 45923, 10, -4 }, { 37282, 10, -4 }, { 72583, 10, -4 }, { 81243, 10, -4 }, { 63923, 10, -4 }, { 81243, 10, -4 }, { 72583, 10, -4 }, { 54983, 10, -4 }, { 54983, 10, -4 }, { 90343, 10, -4 }, { 45923, 10, -4 }, { 72422, 10, -4 }, { 90424, 10, -4 }, { 81403, 10, -4 }, { 37282, 10, -4 }, { 3732, 10, -3 }, { 2868, 10, -3 }, { 46, 10, -1 }, { 37398, 10, -4 }, { 28718, 10, -4 }, { 46038, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 107744, 10, -4 }, { 90005, 10, -4 }, { 37436, 10, -4 }, { 68598, 10, -4 }, { 76568, 10, -4 }, { 83364, 10, -4 }, { 87349, 10, -4 }, { 55055, 10, -4 }, { 95676, 10, -4 }, { 67018, 10, -4 }, { 34161, 10, -4 }, { 31924, 10, -4 }, { 40402, 10, -4 }, { 23361, 10, -4 }, { 5142, 10, -3 }, { 16921, 10, -4 }, { 14619, 10, -4 }, { 23079, 10, -4 }, { 5152, 10, -3 }, { 59998, 10, -4 }, { 57761, 10, -4 }, { 104623, 10, -4 }, { 113101, 10, -4 }, { 110865, 10, -4 }, { 93126, 10, -4 }, { 95363, 10, -4 }, { 86885, 10, -4 }, { 43636, 10, -4 }, { 3746, 10, -3 }, { 31236, 10, -4 } }, y { { -35294, 10, -4 }, { 10503, 10, -4 }, { 20745, 10, -4 }, { -19948, 10, -4 }, { -20156, 10, -4 }, { -4706, 10, -4 }, { -24948, 10, -4 }, { -19948, 10, -4 }, { -9948, 10, -4 }, { -9948, 10, -4 }, { -4948, 10, -4 }, { -25294, 10, -4 }, { -4601, 10, -4 }, { -4879, 10, -4 }, { -9739, 10, -4 }, { 5467, 10, -4 }, { 5537, 10, -4 }, { 10745, 10, -4 }, { -25189, 10, -4 }, { 5294, 10, -4 }, { 10327, 10, -4 }, { 1026, 10, -3 }, { 25294, 10, -4 }, { 20327, 10, -4 }, { 2026, 10, -3 }, { 5361, 10, -4 }, { 5227, 10, -4 }, { 547, 10, -3 }, { 25778, 10, -4 }, { 35294, 10, -4 }, { -29697, 10, -4 }, { -29697, 10, -4 }, { -25774, 10, -4 }, { -18871, 10, -4 }, { 1599, 10, -4 }, { -8041, 10, -4 }, { 8505, 10, -4 }, { -19832, 10, -4 }, { -2831, 10, -3 }, { -30546, 10, -4 }, { 23448, 10, -4 }, { 2334, 10, -3 }, { 10742, 10, -4 }, { 2281, 10, -4 }, { -21, 10, -4 }, { -13, 10, -3 }, { 2106, 10, -4 }, { 10584, 10, -4 }, { 113, 10, -4 }, { 2349, 10, -4 }, { 10827, 10, -4 }, { 20421, 10, -4 }, { 28899, 10, -4 }, { 31136, 10, -4 }, { 3527, 10, -3 }, { 41494, 10, -4 }, { 35318, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 9, 10, 10, 11, 13, 14, 16, 17, 20, 20, 21, 22, 23, 23 }, aid2 { 9, 12, 12, 15, 13, 11, 14, 16, 15, 17, 18, 18, 21, 22, 24, 25, 24, 25 } } } } } }, 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 { 709, 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 4 }, { 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 0 }, { 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 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 "2021.10.14" }, value binary '00000371E07B30000000000000000000000000000000000000003C60 81000000000000B14000001E00000000000C0CC1980633C683000400A802266274008208012022 000188001ECC988D262284B19B84302A6CC6138AE807B0D0F20EA8000300001240005000060000 248000000000000000'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 "9,10-dimethoxy-3-methyl-2-(2,4,6-trimethylphenyl)imino-6,7 -dihydropyrimido[6,1-a]isoquinolin-4-one" }, { 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 "9,10-dimethoxy-3-methyl-2-(2,4,6-trimethylphenyl)imino-6,7 -dihydropyrimido[6,1-a]isoquinolin-4-one" }, { 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 "9,10-dimethoxy-3-methyl-2-(2,4,6-trimethylphenyl)imino-6,7 -dihydropyrimido[6,1-a]isoquinolin-4-one" }, { 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 "9,10-dimethoxy-3-methyl-2-(2,4,6-trimethylphenyl)imino-6,7 -dihydropyrimido[6,1-a]isoquinolin-4-one" }, { 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 "9,10-dimethoxy-3-methyl-2-(2,4,6-trimethylphenyl)imino-6,7 -dihydropyrimido[6,1-a]isoquinolin-4-one" }, { 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-mesitylimino-9,10-dimethoxy-3-methyl-6,7-dihydropyrimid[ 6,1-a]isoquinolin-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H27N3O3/c1-14-9-15(2)23(16(3)10-14)25-22-13-19 -18-12-21(30-6)20(29-5)11-17(18)7-8-27(19)24(28)26(22)4/h9-13H,7-8H2,1-6H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MCMSJVMUSBZUCN-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 { 39, 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 "405.20524173" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H27N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "405.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=C(C(=C1)C)N=C2C=C3C4=CC(=C(C=C4CCN3C(=O)N2C)OC)OC)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=C(C(=C1)C)N=C2C=C3C4=CC(=C(C=C4CCN3C(=O)N2C)OC)OC)C" }, { 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 { 544, 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 "405.20524173" } }, count { heavy-atom 30, 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 } } }