PC-Compounds ::= { { id { id cid 71542894 }, 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 { f, 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 } }, bonds { aid1 { 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, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 16, 15, 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, 20, 21, 33, 23, 22, 34, 22, 35, 36, 37, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, double, double, single, 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 { { 2, 10, 0 }, { 2, 10, 0 }, { 5492, 10, -3 }, { 46087, 10, -4 }, { 54573, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 5492, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54804, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 63406, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 63291, 10, -4 }, { 72407, 10, -4 }, { 45971, 10, -4 }, { 72168, 10, -4 }, { 81408, 10, -4 }, { 81287, 10, -4 }, { 37254, 10, -4 }, { 2, 10, 0 }, { 70089, 10, -4 }, { 66071, 10, -4 }, { 66071, 10, -4 }, { 70089, 10, -4 }, { 58856, 10, -4 }, { 50874, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 72407, 10, -4 }, { 72024, 10, -4 }, { 86801, 10, -4 }, { 86608, 10, -4 }, { 34216, 10, -4 }, { 31849, 10, -4 }, { 40292, 10, -4 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 } }, y { { 447, 10, -4 }, { 20447, 10, -4 }, { 101, 10, -4 }, { -14798, 10, -4 }, { -29897, 10, -4 }, { 15656, 10, -4 }, { 5239, 10, -4 }, { 20794, 10, -4 }, { 15447, 10, -4 }, { 5447, 10, -4 }, { -9899, 10, -4 }, { 20447, 10, -4 }, { 447, 10, -4 }, { -14998, 10, -4 }, { 15447, 10, -4 }, { 5447, 10, -4 }, { -24998, 10, -4 }, { -9756, 10, -4 }, { -24797, 10, -4 }, { -30447, 10, -4 }, { -14998, 10, -4 }, { -25414, 10, -4 }, { -29697, 10, -4 }, { 30447, 10, -4 }, { 14595, 10, -4 }, { 21492, 10, -4 }, { -598, 10, -4 }, { 63, 10, -2 }, { 25584, 10, -4 }, { 25492, 10, -4 }, { 26647, 10, -4 }, { -5753, 10, -4 }, { -3556, 10, -4 }, { -36646, 10, -4 }, { -1194, 10, -3 }, { -28596, 10, -4 }, { -24292, 10, -4 }, { -32735, 10, -4 }, { -35102, 10, -4 }, { 30447, 10, -4 }, { 36647, 10, -4 }, { 30447, 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 { 437, 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 2 }, { 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 '00000371E07B21000000000000000000000000000000000000003C78 81000000000000B1F400001F00000000000C0CC19F0E33F6F7081400A003266264008288292122 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 "4-(7-fluoro-6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-meth yl-quinazoline" }, { 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 "4-(7-fluoro-6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-meth ylquinazoline" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(7-fluoro-6-methoxy-3,4-dihydro-2H-quinolin-1-yl) -2-methylquinazoline" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(7-fluoro-6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-meth ylquinazoline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(7-fluoranyl-6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-m ethyl-quinazoline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(7-fluoro-6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-meth yl-quinazoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H18FN3O/c1-12-21-16-8-4-3-7-14(16)19(22-12)23- 9-5-6-13-10-18(24-2)15(20)11-17(13)23/h3-4,7-8,10-11H,5-6,9H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "BWLQPPDCRPPZQF-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 { 44, 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 "323.14339037" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H18FN3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "323.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=NC2=CC=CC=C2C(=N1)N3CCCC4=CC(=C(C=C43)F)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=NC2=CC=CC=C2C(=N1)N3CCCC4=CC(=C(C=C43)F)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 { 382, 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 "323.14339037" } }, 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 } } }