PC-Compounds ::= { { id { id cid 46086194 }, 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, 53, 54, 55 }, element { f, f, f, f, f, f, n, n, 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, 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, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30, 30, 31, 31, 33, 33, 35, 35, 36 }, aid2 { 32, 32, 32, 34, 34, 34, 12, 13, 16, 14, 15, 17, 16, 21, 17, 27, 19, 21, 14, 37, 38, 15, 39, 40, 41, 42, 43, 44, 18, 20, 19, 22, 24, 25, 45, 23, 28, 46, 30, 31, 29, 47, 26, 48, 27, 32, 49, 29, 50, 51, 33, 34, 35, 52, 36, 53, 36, 54, 55 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, 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, 53, 54, 55 }, conformers { { x { { 4666, 10, -3 }, { 3666, 10, -3 }, { 5666, 10, -3 }, { 82641, 10, -4 }, { 72641, 10, -4 }, { 62641, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 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 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 3588, 10, -3 }, { 31894, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 31894, 10, -4 }, { 3588, 10, -3 }, { 57441, 10, -4 }, { 61426, 10, -4 }, { 32631, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 32631, 10, -4 }, { 6069, 10, -3 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 58612, 10, -4 }, { 86671, 10, -4 }, { 72641, 10, -4 }, { 86671, 10, -4 } }, y { { -575, 10, -2 }, { -475, 10, -2 }, { -475, 10, -2 }, { 275, 10, -2 }, { 175, 10, -2 }, { 275, 10, -2 }, { 125, 10, -2 }, { -75, 10, -2 }, { 275, 10, -2 }, { -225, 10, -2 }, { 425, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 225, 10, -2 }, { -175, 10, -2 }, { 275, 10, -2 }, { 375, 10, -2 }, { -225, 10, -2 }, { 375, 10, -2 }, { 22153, 10, -4 }, { 425, 10, -2 }, { 42847, 10, -4 }, { -325, 10, -2 }, { -375, 10, -2 }, { -325, 10, -2 }, { 27292, 10, -4 }, { 37708, 10, -4 }, { 375, 10, -2 }, { 525, 10, -2 }, { -475, 10, -2 }, { 425, 10, -2 }, { 275, 10, -2 }, { 575, 10, -2 }, { 525, 10, -2 }, { 13326, 10, -4 }, { 6423, 10, -4 }, { 6423, 10, -4 }, { 13326, 10, -4 }, { -1423, 10, -4 }, { -8326, 10, -4 }, { -8326, 10, -4 }, { -1423, 10, -4 }, { -194, 10, -2 }, { 15954, 10, -4 }, { 49046, 10, -4 }, { -356, 10, -2 }, { -356, 10, -2 }, { 24171, 10, -4 }, { 40829, 10, -4 }, { 556, 10, -2 }, { 394, 10, -2 }, { 637, 10, -2 }, { 556, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 11, 11, 16, 17, 18, 18, 19, 20, 22, 23, 23, 24, 25, 26, 28, 30, 31, 33, 35 }, aid2 { 16, 21, 17, 27, 19, 21, 18, 20, 19, 22, 24, 25, 28, 30, 31, 29, 26, 27, 29, 33, 35, 36, 36 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 725, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 11 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07B81C00000000000000000000000000000000000003C78 B1020000000000B1FC00001D00000000000C08C11F143DF0F7081000A003366764008280293102 A009D8203864988868E2C0D9D1942408688002C8C8271080800E80000000001200000000000000 240000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[2-(trifluoromethyl)phenyl]-4-[4-[5-(trifluoromethyl)-2- pyridyl]piperazin-1-yl]quinazoline" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[2-(trifluoromethyl)phenyl]-4-[4-[5-(trifluoromethyl)-2- pyridinyl]-1-piperazinyl]quinazoline" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[2-(trifluoromethyl)phenyl]-4-[4-[5-(trifluoromethyl)pyr idin-2-yl]piperazin-1-yl]quinazoline" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[2-(trifluoromethyl)phenyl]-4-[4-[5-(trifluoromethyl)pyr idin-2-yl]piperazin-1-yl]quinazoline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[2-(trifluoromethyl)phenyl]-4-[4-[5-(trifluoromethyl)pyr idin-2-yl]piperazin-1-yl]quinazoline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[2-(trifluoromethyl)phenyl]-4-[4-[5-(trifluoromethyl)-2- pyridyl]piperazino]quinazoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H19F6N5/c26-24(27,28)16-9-10-21(32-15-16)35-11 -13-36(14-12-35)23-18-6-2-4-8-20(18)33-22(34-23)17-5-1-3-7-19(17)25(29,30)31/h 1-10,15H,11-14H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QTXHBXXRXQVFLI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 63, 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 "503.15446460" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H19F6N5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "503.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCN1C2=NC=C(C=C2)C(F)(F)F)C3=NC(=NC4=CC=CC=C43)C5=CC= CC=C5C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCN1C2=NC=C(C=C2)C(F)(F)F)C3=NC(=NC4=CC=CC=C43)C5=CC= CC=C5C(F)(F)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 452, 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 "503.15446460" } }, count { heavy-atom 36, 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 } } }