PC-Compounds ::= { { id { id cid 9153752 }, 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 }, element { f, f, f, o, n, n, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 28, 28, 28 }, aid2 { 27, 27, 27, 16, 28, 9, 10, 13, 11, 12, 14, 13, 20, 18, 20, 11, 29, 30, 12, 31, 32, 33, 34, 35, 36, 15, 16, 17, 18, 19, 21, 22, 37, 23, 25, 38, 27, 24, 39, 24, 40, 26, 41, 42, 26, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 72641, 10, -4 }, { 58981, 10, -4 }, { 68981, 10, -4 }, { 2934, 10, -3 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 4666, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 2068, 10, -3 }, { 3588, 10, -3 }, { 31894, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 31894, 10, -4 }, { 3588, 10, -3 }, { 57441, 10, -4 }, { 61426, 10, -4 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 32631, 10, -4 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 4666, 10, -3 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 1758, 10, -3 }, { 1531, 10, -3 }, { 2378, 10, -3 } }, y { { 4067, 10, -3 }, { 4433, 10, -3 }, { 2701, 10, -3 }, { -2433, 10, -3 }, { 567, 10, -3 }, { -1433, 10, -3 }, { 2067, 10, -3 }, { 3567, 10, -3 }, { 67, 10, -3 }, { 67, 10, -3 }, { -933, 10, -3 }, { -933, 10, -3 }, { 1567, 10, -3 }, { -2433, 10, -3 }, { 2067, 10, -3 }, { -2933, 10, -3 }, { -2933, 10, -3 }, { 3067, 10, -3 }, { 15323, 10, -4 }, { 3067, 10, -3 }, { -3933, 10, -3 }, { -3933, 10, -3 }, { 36016, 10, -4 }, { -4433, 10, -3 }, { 20462, 10, -4 }, { 30878, 10, -4 }, { 3567, 10, -3 }, { -2933, 10, -3 }, { 6496, 10, -4 }, { -407, 10, -4 }, { -407, 10, -4 }, { 6496, 10, -4 }, { -8254, 10, -4 }, { -15156, 10, -4 }, { -15156, 10, -4 }, { -8254, 10, -4 }, { -2623, 10, -3 }, { 9124, 10, -4 }, { -4243, 10, -3 }, { -4243, 10, -3 }, { 42216, 10, -4 }, { -5053, 10, -3 }, { 17341, 10, -4 }, { 33999, 10, -4 }, { -23961, 10, -4 }, { -3243, 10, -3 }, { -347, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 13, 14, 14, 15, 15, 16, 17, 18, 19, 21, 22, 23, 25 }, aid2 { 13, 20, 18, 20, 15, 16, 17, 18, 19, 21, 22, 23, 25, 24, 24, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 512, 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 8 }, { 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 '00000371E07BA1800000000000000000000000000000000000003C78 81000000000000B1F400001F00000000000C0CC19F1633F6F7081400A003266264008288292122 A00998203F6C988E6EA2C4F9DB9534286CC013D8E82790C0000E00000000000210000000000000 042000000000000000'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-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(trifluoromethyl)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 "4-[4-(2-methoxyphenyl)-1-piperazinyl]-2-(trifluoromethyl)q uinazoline" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(trifluoromethyl)q uinazoline" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(trifluoromethyl)q uinazoline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(trifluoromethyl)q uinazoline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[4-(2-methoxyphenyl)piperazino]-2-(trifluoromethyl)quina zoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H19F3N4O/c1-28-17-9-5-4-8-16(17)26-10-12-27(13 -11-26)18-14-6-2-3-7-15(14)24-19(25-18)20(21,22)23/h2-9H,10-13H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DGIOWBIDSVPGHF-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 { 45, 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 "388.15109573" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H19F3N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "388.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC=CC=C43)C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC=CC=C43)C(F)(F)F" }, { 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 { 415, 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 "388.15109573" } }, 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 } } }