PC-Compounds ::= { { id { id cid 70318604 }, 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 }, element { 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, 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, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 20, 21, 21, 22, 22, 23, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 19, 26, 18, 42, 23, 27, 25, 28, 8, 9, 14, 14, 24, 20, 24, 10, 13, 29, 11, 30, 31, 12, 15, 12, 32, 33, 16, 34, 35, 36, 17, 18, 37, 19, 38, 20, 21, 19, 22, 23, 39, 25, 40, 25, 41, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 10, bottom 13, below 29, 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 }, conformers { { x { { 2, 10, 0 }, { 2, 10, 0 }, { 90033, 10, -4 }, { 107468, 10, -4 }, { 63961, 10, -4 }, { 72662, 10, -4 }, { 90661, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 72622, 10, -4 }, { 37702, 10, -4 }, { 37702, 10, -4 }, { 81663, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 9038, 10, -3 }, { 81547, 10, -4 }, { 98982, 10, -4 }, { 90149, 10, -4 }, { 81742, 10, -4 }, { 98866, 10, -4 }, { 20038, 10, -4 }, { 98635, 10, -4 }, { 116186, 10, -4 }, { 60671, 10, -4 }, { 70067, 10, -4 }, { 66082, 10, -4 }, { 59286, 10, -4 }, { 51316, 10, -4 }, { 49101, 10, -4 }, { 55301, 10, -4 }, { 61501, 10, -4 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 76142, 10, -4 }, { 104387, 10, -4 }, { 81838, 10, -4 }, { 20024, 10, -4 }, { 26238, 10, -4 }, { 20062, 10, -4 }, { 13839, 10, -4 }, { 101797, 10, -4 }, { 103968, 10, -4 }, { 95473, 10, -4 }, { 113148, 10, -4 }, { 12159, 10, -3 }, { 119223, 10, -4 } }, y { { 10316, 10, -4 }, { -10167, 10, -4 }, { 20346, 10, -4 }, { 10547, 10, -4 }, { -4926, 10, -4 }, { -20342, 10, -4 }, { -20065, 10, -4 }, { -9926, 10, -4 }, { 5074, 10, -4 }, { -4926, 10, -4 }, { 10074, 10, -4 }, { 5074, 10, -4 }, { -19926, 10, -4 }, { -9926, 10, -4 }, { -10273, 10, -4 }, { 10421, 10, -4 }, { -4753, 10, -4 }, { -5134, 10, -4 }, { 5282, 10, -4 }, { -9652, 10, -4 }, { 5247, 10, -4 }, { -4552, 10, -4 }, { 10346, 10, -4 }, { -25446, 10, -4 }, { 5447, 10, -4 }, { 20316, 10, -4 }, { 25446, 10, -4 }, { 5647, 10, -4 }, { -13026, 10, -4 }, { 3997, 10, -4 }, { 109, 10, -2 }, { 14824, 10, -4 }, { 14824, 10, -4 }, { -19926, 10, -4 }, { -26126, 10, -4 }, { -19926, 10, -4 }, { -16472, 10, -4 }, { 1662, 10, -3 }, { 8284, 10, -4 }, { -759, 10, -3 }, { -31645, 10, -4 }, { -16367, 10, -4 }, { 20292, 10, -4 }, { 26515, 10, -4 }, { 20339, 10, -4 }, { 20112, 10, -4 }, { 28608, 10, -4 }, { 30779, 10, -4 }, { 242, 10, -4 }, { 261, 10, -3 }, { 11052, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 10, 10, 12, 14, 15, 16, 17, 17, 18, 20, 21, 22, 23 }, aid2 { 14, 24, 20, 24, 13, 12, 15, 16, 17, 18, 19, 20, 21, 19, 22, 23, 25, 25 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 524, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B38000000000000000000000000000000000000003C78 81000000000000B1F400001E00000800000C2CC19E0637F6F7081600A003266364008288293122 A001D8203EEC988D2EA2C6F9DB84742B6EC01BCBF827B0D0B30EA0400102001240004080020400 248000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(6,7-dimethoxyquinazolin-4-yl)-6-methoxy-1-methyl-3,4-di hydro-1H-isoquinolin-7-ol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(6,7-dimethoxy-4-quinazolinyl)-6-methoxy-1-methyl-3,4-di hydro-1H-isoquinolin-7-ol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(6,7-dimethoxyquinazolin-4-yl)-6-methoxy-1-methyl-3,4-di hydro-1H-isoquinolin-7-ol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(6,7-dimethoxyquinazolin-4-yl)-6-methoxy-1-methyl-3,4-di hydro-1H-isoquinolin-7-ol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(6,7-dimethoxyquinazolin-4-yl)-6-methoxy-1-methyl-3,4-di hydro-1H-isoquinolin-7-ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(6,7-dimethoxyquinazolin-4-yl)-6-methoxy-1-methyl-3,4-di hydro-1H-isoquinolin-7-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C21H23N3O4/c1-12-14-8-17(25)18(26-2)7-13(14)5-6-2 4(12)21-15-9-19(27-3)20(28-4)10-16(15)22-11-23-21/h7-12,25H,5-6H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OWQDIAYLNLHDJK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 35, 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 "381.16885622" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H23N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "381.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1C2=CC(=C(C=C2CCN1C3=NC=NC4=CC(=C(C=C43)OC)OC)OC)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1C2=CC(=C(C=C2CCN1C3=NC=NC4=CC(=C(C=C43)OC)OC)OC)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 769, 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 "381.16885622" } }, count { heavy-atom 28, 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 } } }