PC-Compounds ::= { { id { id cid 71542892 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 18, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 15, 23, 19, 24, 7, 10, 11, 11, 19, 17, 19, 7, 8, 25, 26, 27, 28, 9, 29, 30, 10, 12, 13, 14, 15, 31, 16, 32, 17, 18, 16, 33, 20, 21, 34, 22, 35, 22, 36, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, 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, 43 }, conformers { { x { { 2, 10, 0 }, { 37981, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 37702, 10, -4 }, { 37702, 10, -4 }, { 63961, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 63961, 10, -4 }, { 72901, 10, -4 }, { 46641, 10, -4 }, { 72901, 10, -4 }, { 81962, 10, -4 }, { 81962, 10, -4 }, { 20038, 10, -4 }, { 37981, 10, -4 }, { 70067, 10, -4 }, { 66082, 10, -4 }, { 66082, 10, -4 }, { 70067, 10, -4 }, { 59286, 10, -4 }, { 51316, 10, -4 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 23284, 10, -4 }, { 72829, 10, -4 }, { 72829, 10, -4 }, { 87319, 10, -4 }, { 87319, 10, -4 }, { 26238, 10, -4 }, { 20062, 10, -4 }, { 13839, 10, -4 }, { 31781, 10, -4 }, { 37981, 10, -4 }, { 44181, 10, -4 } }, y { { 25121, 10, -4 }, { -25121, 10, -4 }, { 4879, 10, -4 }, { -10121, 10, -4 }, { -25121, 10, -4 }, { 19879, 10, -4 }, { 9879, 10, -4 }, { 24879, 10, -4 }, { 19879, 10, -4 }, { 9879, 10, -4 }, { -5121, 10, -4 }, { 25226, 10, -4 }, { 4533, 10, -4 }, { -10121, 10, -4 }, { 20087, 10, -4 }, { 9671, 10, -4 }, { -20121, 10, -4 }, { -4774, 10, -4 }, { -20121, 10, -4 }, { -25467, 10, -4 }, { -9913, 10, -4 }, { -20329, 10, -4 }, { 35121, 10, -4 }, { -35121, 10, -4 }, { 18803, 10, -4 }, { 25705, 10, -4 }, { 4053, 10, -4 }, { 10956, 10, -4 }, { 29629, 10, -4 }, { 29629, 10, -4 }, { 31426, 10, -4 }, { -1667, 10, -4 }, { 655, 10, -3 }, { 1425, 10, -4 }, { -31667, 10, -4 }, { -6792, 10, -4 }, { -2345, 10, -3 }, { 35097, 10, -4 }, { 41321, 10, -4 }, { 35145, 10, -4 }, { -35121, 10, -4 }, { -41321, 10, -4 }, { -35121, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 9, 9, 10, 11, 12, 13, 14, 14, 15, 17, 18, 20, 21 }, aid2 { 11, 19, 17, 19, 10, 12, 13, 14, 15, 16, 17, 18, 16, 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 { 421, 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 5 }, { 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 '00000371E07B30000000000000000000000000000000000000003C78 81000000000000B1F400001E00000000000C0CC19E0633F6F7081400A003266264008288292122 A00998203E6C988C2EE2C4F9DB8434286CC013C8E827B0C0B00E00400100000200000080020000 040000000000000000'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-methoxy-4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinaz oline" }, { 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-methoxy-4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinaz oline" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-methoxy-4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl )quinazoline" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-methoxy-4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinaz oline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-methoxy-4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinaz oline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-methoxy-4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinaz oline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H19N3O2/c1-23-14-9-10-17-13(12-14)6-5-11-22(17 )18-15-7-3-4-8-16(15)20-19(21-18)24-2/h3-4,7-10,12H,5-6,11H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JYCJQEBNPFKIDQ-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 { 42, 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 "321.147726857" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H19N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "321.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC2=C(C=C1)N(CCC2)C3=NC(=NC4=CC=CC=C43)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC2=C(C=C1)N(CCC2)C3=NC(=NC4=CC=CC=C43)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 { 475, 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 "321.147726857" } }, 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 } } }