PC-Compounds ::= { { id { id cid 71424804 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 13, 23, 14, 24, 8, 9, 17, 18, 6, 7, 10, 9, 25, 26, 8, 12, 11, 27, 28, 13, 29, 15, 17, 14, 30, 14, 16, 31, 18, 19, 32, 20, 21, 33, 22, 34, 22, 35, 36, 37, 38, 39, 40, 41, 42 }, order { single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 2866, 10, -3 }, { 2866, 10, -3 }, { 72641, 10, -4 }, { 54632, 10, -4 }, { 54641, 10, -4 }, { 6358, 10, -3 }, { 54641, 10, -4 }, { 6358, 10, -3 }, { 72641, 10, -4 }, { 45981, 10, -4 }, { 63465, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 72067, 10, -4 }, { 71951, 10, -4 }, { 54747, 10, -4 }, { 63233, 10, -4 }, { 80992, 10, -4 }, { 62952, 10, -4 }, { 80952, 10, -4 }, { 71871, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 67517, 10, -4 }, { 59534, 10, -4 }, { 7875, 10, -3 }, { 74732, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 77472, 10, -4 }, { 49414, 10, -4 }, { 86361, 10, -4 }, { 57513, 10, -4 }, { 86297, 10, -4 }, { 71776, 10, -4 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { 28069, 10, -4 }, { 8069, 10, -4 }, { 12861, 10, -4 }, { -17176, 10, -4 }, { 23069, 10, -4 }, { 28416, 10, -4 }, { 13069, 10, -4 }, { 7722, 10, -4 }, { 23277, 10, -4 }, { 28069, 10, -4 }, { -2277, 10, -4 }, { 8069, 10, -4 }, { 23069, 10, -4 }, { 13069, 10, -4 }, { -7377, 10, -4 }, { -17376, 10, -4 }, { -7176, 10, -4 }, { -22276, 10, -4 }, { -22549, 10, -4 }, { -32688, 10, -4 }, { -32966, 10, -4 }, { -38069, 10, -4 }, { 38069, 10, -4 }, { 13069, 10, -4 }, { 33206, 10, -4 }, { 33114, 10, -4 }, { 22216, 10, -4 }, { 29114, 10, -4 }, { 34269, 10, -4 }, { 1869, 10, -4 }, { -4339, 10, -4 }, { -4015, 10, -4 }, { -19449, 10, -4 }, { -35663, 10, -4 }, { -36107, 10, -4 }, { -44268, 10, -4 }, { 38069, 10, -4 }, { 44269, 10, -4 }, { 38069, 10, -4 }, { 18438, 10, -4 }, { 16169, 10, -4 }, { 77, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 7, 10, 11, 11, 12, 13, 15, 16, 16, 18, 19, 20, 21 }, aid2 { 17, 18, 7, 10, 12, 13, 15, 17, 14, 14, 16, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 467, 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 4 }, { 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 0 }, { 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 3 }, { 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 '00000371E07B30000000000000000000000000000000000000003C60 81000000000000B1F400001E00000000000C0CC19E063EC6F2081400A003346744008288203122 2008D8203EEC980D26E2C4B19B84302A64C011CAE80790D0F00EA0000100001240004000020000 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 "6,7-dimethoxy-1-(3-quinolyl)-3,4-dihydroisoquinoline" }, { 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 "6,7-dimethoxy-1-(3-quinolinyl)-3,4-dihydroisoquinoline" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,7-dimethoxy-1-quinolin-3-yl-3,4-dihydroisoquinoline" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,7-dimethoxy-1-quinolin-3-yl-3,4-dihydroisoquinoline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,7-dimethoxy-1-quinolin-3-yl-3,4-dihydroisoquinoline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,7-dimethoxy-1-(3-quinolyl)-3,4-dihydroisoquinoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H18N2O2/c1-23-18-10-13-7-8-21-20(16(13)11-19(1 8)24-2)15-9-14-5-3-4-6-17(14)22-12-15/h3-6,9-12H,7-8H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "BTXHMULURADQPK-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 "318.136827821" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H18N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "318.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C2C(=C1)CCN=C2C3=CC4=CC=CC=C4N=C3)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C2C(=C1)CCN=C2C3=CC4=CC=CC=C4N=C3)OC" }, { 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 { 437, 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 "318.136827821" } }, count { heavy-atom 24, 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 } } }