PC-Compounds ::= { { id { id cid 69231516 }, 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 { f, f, f, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 25, 25, 26, 27 }, aid2 { 28, 28, 28, 15, 16, 26, 28, 10, 11, 12, 13, 14, 17, 13, 17, 17, 21, 15, 29, 30, 16, 31, 32, 19, 20, 18, 22, 23, 33, 34, 35, 36, 21, 24, 22, 37, 23, 38, 25, 39, 40, 26, 41, 27, 42, 27, 43 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, 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 { { 74058, 10, -4 }, { 87704, 10, -4 }, { 83991, 10, -4 }, { 2, 10, 0 }, { 70345, 10, -4 }, { 39696, 10, -4 }, { 79088, 10, -4 }, { 87787, 10, -4 }, { 70466, 10, -4 }, { 36276, 10, -4 }, { 33268, 10, -4 }, { 49544, 10, -4 }, { 87787, 10, -4 }, { 6924, 10, -3 }, { 26428, 10, -4 }, { 2342, 10, -3 }, { 79126, 10, -4 }, { 79126, 10, -4 }, { 55972, 10, -4 }, { 52964, 10, -4 }, { 70466, 10, -4 }, { 6582, 10, -3 }, { 62812, 10, -4 }, { 79287, 10, -4 }, { 61366, 10, -4 }, { 70307, 10, -4 }, { 61286, 10, -4 }, { 79025, 10, -4 }, { 42382, 10, -4 }, { 36277, 10, -4 }, { 31147, 10, -4 }, { 38637, 10, -4 }, { 28549, 10, -4 }, { 21059, 10, -4 }, { 17314, 10, -4 }, { 23419, 10, -4 }, { 53852, 10, -4 }, { 48978, 10, -4 }, { 69806, 10, -4 }, { 64932, 10, -4 }, { 84692, 10, -4 }, { 56033, 10, -4 }, { 55905, 10, -4 } }, y { { -337, 10, -2 }, { -29987, 10, -4 }, { -16341, 10, -4 }, { 2604, 10, -3 }, { -20054, 10, -4 }, { 22565, 10, -4 }, { 15617, 10, -4 }, { 20639, 10, -4 }, { 20639, 10, -4 }, { 31962, 10, -4 }, { 14905, 10, -4 }, { 20828, 10, -4 }, { 10639, 10, -4 }, { 17354, 10, -4 }, { 337, 10, -2 }, { 16642, 10, -4 }, { 25639, 10, -4 }, { 5639, 10, -4 }, { 28488, 10, -4 }, { 1143, 10, -3 }, { 10639, 10, -4 }, { 26751, 10, -4 }, { 9693, 10, -4 }, { -4776, 10, -4 }, { 557, 10, -3 }, { -10054, 10, -4 }, { -4846, 10, -4 }, { -2502, 10, -3 }, { 33039, 10, -4 }, { 38162, 10, -4 }, { 9079, 10, -4 }, { 11804, 10, -4 }, { 39526, 10, -4 }, { 368, 10, -2 }, { 15566, 10, -4 }, { 10442, 10, -4 }, { 34314, 10, -4 }, { 6681, 10, -4 }, { 315, 10, -2 }, { 3867, 10, -4 }, { -7814, 10, -4 }, { 8732, 10, -4 }, { -7925, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 12, 12, 13, 14, 14, 18, 18, 19, 20, 21, 24, 25, 26 }, aid2 { 13, 17, 17, 21, 19, 20, 18, 22, 23, 21, 24, 22, 23, 25, 26, 27, 27 } } } } } }, 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 { 552, 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 9 }, { 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 '00000371C07BB1800000000000000000000000005800000000003C78 B1020000000000B1D000001F00000000000C0CE19E1631F6F7081400A003266264008288292122 A00998203E6C988E2EE2C4F9DB8734286CC013D8E827B0C0100E00408100000200000081020000 040000000000000000'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 "4-[4-[4-(trifluoromethoxy)-8,10,11-triazatricyclo[7.1.1.02 ,7]undeca-1(11),2(7),3,5,8-pentaen-10-yl]phenyl]morpholine" }, { 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 "4-[4-[4-(trifluoromethoxy)-8,10,11-triazatricyclo[7.1.1.02 ,7]undeca-1(11),2(7),3,5,8-pentaen-10-yl]phenyl]morpholine" }, { 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 "4-[4-[4-(trifluoromethoxy)-8,10,11-triazatricyclo[7.1.1.0< SUP>2,7]undeca-1(11),2(7),3,5,8-pentaen-10-yl]phenyl]morpholine" }, { 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 "4-[4-[4-(trifluoromethoxy)-8,10,11-triazatricyclo[7.1.1.02 ,7]undeca-1(11),2(7),3,5,8-pentaen-10-yl]phenyl]morpholine" }, { 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 "4-[4-[4-(trifluoromethyloxy)-8,10,11-triazatricyclo[7.1.1. 02,7]undeca-1(11),2(7),3,5,8-pentaen-10-yl]phenyl]morpholine" }, { 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 "4-[4-[4-(trifluoromethoxy)-8,10,11-triazatricyclo[7.1.1.02 ,7]undeca-1(11),2(7),3,5,8-pentaen-10-yl]phenyl]morpholine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H15F3N4O2/c20-19(21,22)28-14-5-6-16-15(11-14)1 7-24-18(23-16)26(17)13-3-1-12(2-4-13)25-7-9-27-10-8-25/h1-6,11H,7-10H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BOQRTLXYZSXRTG-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 { 35, 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 "388.11471022" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H15F3N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "388.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COCCN1C2=CC=C(C=C2)N3C4=NC3=NC5=C4C=C(C=C5)OC(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 "C1COCCN1C2=CC=C(C=C2)N3C4=NC3=NC5=C4C=C(C=C5)OC(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 { 507, 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 "388.11471022" } }, 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 } } }