PC-Compounds ::= { { id { id cid 59213598 }, 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 }, element { f, 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, 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, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28, 28, 28 }, aid2 { 22, 19, 26, 20, 28, 10, 11, 13, 13, 17, 15, 17, 8, 9, 12, 29, 10, 30, 31, 11, 32, 33, 34, 35, 36, 37, 38, 39, 40, 14, 15, 16, 18, 19, 41, 21, 20, 42, 20, 22, 23, 24, 25, 43, 27, 44, 27, 45, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 89962, 10, -4 }, { 2868, 10, -3 }, { 2868, 10, -3 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 46381, 10, -4 }, { 72641, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 2, 10, 0 }, { 98622, 10, -4 }, { 28718, 10, -4 }, { 6935, 10, -3 }, { 49215, 10, -4 }, { 532, 10, -2 }, { 74762, 10, -4 }, { 78747, 10, -4 }, { 532, 10, -2 }, { 49215, 10, -4 }, { 78747, 10, -4 }, { 74762, 10, -4 }, { 57781, 10, -4 }, { 63981, 10, -4 }, { 70181, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 75932, 10, -4 }, { 103991, 10, -4 }, { 89962, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 }, { 103991, 10, -4 }, { 34918, 10, -4 }, { 28742, 10, -4 }, { 22518, 10, -4 } }, y { { 75, 10, -2 }, { 2258, 10, -4 }, { 22742, 10, -4 }, { -75, 10, -2 }, { 75, 10, -2 }, { 225, 10, -2 }, { -275, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { -375, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { 175, 10, -2 }, { 2153, 10, -4 }, { 175, 10, -2 }, { 22847, 10, -4 }, { 7292, 10, -4 }, { 17708, 10, -4 }, { 225, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 225, 10, -2 }, { 375, 10, -2 }, { 7225, 10, -4 }, { 325, 10, -2 }, { 32741, 10, -4 }, { -306, 10, -2 }, { -21423, 10, -4 }, { -28326, 10, -4 }, { -28326, 10, -4 }, { -21423, 10, -4 }, { -6674, 10, -4 }, { -13577, 10, -4 }, { -13577, 10, -4 }, { -6674, 10, -4 }, { -375, 10, -2 }, { -437, 10, -2 }, { -375, 10, -2 }, { -4046, 10, -4 }, { 29046, 10, -4 }, { 356, 10, -2 }, { 194, 10, -2 }, { 437, 10, -2 }, { 12606, 10, -4 }, { 10304, 10, -4 }, { 1844, 10, -4 }, { 356, 10, -2 }, { 32718, 10, -4 }, { 38941, 10, -4 }, { 32765, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 13, 14, 14, 15, 16, 18, 19, 21, 21, 22, 23, 24, 25 }, aid2 { 13, 17, 15, 17, 14, 15, 16, 18, 19, 20, 20, 22, 23, 24, 25, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 502, 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 6 }, { 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 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 '00000371E07B31000000000000000000000000000000000000003C78 81000000000000B1F400001F00000000000D0CC19F0E33F6F7081400A003266264008288292122 A00998203EEC988D2EA2C4F9DB84342A6EC01BCAE827B0D0130E20400102000240004080020400 048000000000000000'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-(2-fluorophenyl)-6,7-dimethoxy-4-(4-methyl-1-piperidyl)q uinazoline" }, { 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-(2-fluorophenyl)-6,7-dimethoxy-4-(4-methyl-1-piperidinyl )quinazoline" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-fluorophenyl)-6,7-dimethoxy-4-(4-methylpiperidin-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-(2-fluorophenyl)-6,7-dimethoxy-4-(4-methylpiperidin-1-yl )quinazoline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-fluorophenyl)-6,7-dimethoxy-4-(4-methylpiperidin-1-yl )quinazoline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-fluorophenyl)-6,7-dimethoxy-4-(4-methylpiperidino)qui nazoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H24FN3O2/c1-14-8-10-26(11-9-14)22-16-12-19(27- 2)20(28-3)13-18(16)24-21(25-22)15-6-4-5-7-17(15)23/h4-7,12-14H,8-11H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MEJBNJDWVMOBCB-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 { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "381.18525518" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H24FN3O2" }, { 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 "CC1CCN(CC1)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=CC=C4F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1CCN(CC1)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=CC=C4F" }, { 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 "381.18525518" } }, count { heavy-atom 28, 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 } } }