PC-Compounds ::= { { id { id cid 71153 }, 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 }, element { f, f, f, o, n, n, n, n, 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, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 21, 21, 21, 22, 9, 10, 13, 11, 12, 14, 15, 22, 37, 22, 40, 41, 11, 23, 24, 12, 25, 26, 27, 28, 29, 30, 15, 31, 32, 16, 17, 33, 34, 18, 35, 19, 36, 20, 21, 20, 38, 39 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 75991, 10, -4 }, { 85991, 10, -4 }, { 95991, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 3403, 10, -3 }, { 4923, 10, -3 }, { 45244, 10, -4 }, { 56025, 10, -4 }, { 63996, 10, -4 }, { 63996, 10, -4 }, { 56025, 10, -4 }, { 70791, 10, -4 }, { 74776, 10, -4 }, { 40569, 10, -4 }, { 36584, 10, -4 }, { 4481, 10, -3 }, { 48796, 10, -4 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 2866, 10, -3 }, { 100021, 10, -4 }, { 100021, 10, -4 }, { 25369, 10, -4 }, { 2, 10, 0 } }, y { { 356, 10, -2 }, { 456, 10, -2 }, { 356, 10, -2 }, { -394, 10, -2 }, { -44, 10, -2 }, { 56, 10, -2 }, { -244, 10, -2 }, { -394, 10, -2 }, { 56, 10, -2 }, { -94, 10, -2 }, { 106, 10, -2 }, { -44, 10, -2 }, { -94, 10, -2 }, { 106, 10, -2 }, { -194, 10, -2 }, { 206, 10, -2 }, { 56, 10, -2 }, { 256, 10, -2 }, { 106, 10, -2 }, { 206, 10, -2 }, { 356, 10, -2 }, { -344, 10, -2 }, { 11426, 10, -4 }, { 4523, 10, -4 }, { -1415, 10, -3 }, { -1415, 10, -3 }, { 1535, 10, -3 }, { 1535, 10, -3 }, { -10226, 10, -4 }, { -3323, 10, -4 }, { -3574, 10, -4 }, { -10477, 10, -4 }, { -25226, 10, -4 }, { -18323, 10, -4 }, { 237, 10, -2 }, { -6, 10, -2 }, { -213, 10, -2 }, { 75, 10, -2 }, { 237, 10, -2 }, { -456, 10, -2 }, { -363, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 16, 17, 18, 19 }, aid2 { 16, 17, 18, 19, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 37, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { 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 "2021.10.14" }, value binary '00000371E073A1800000000000000000000000000000000000003C40 00000000000000010000001F00100000000C08C1181431C083C000008802244250008200002102 00088880086488886022C09191942008609602C8C8071080000E00000040000000000000008000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylurea" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]ethylurea" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylurea" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylurea" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]ur ea" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[3-(trifluoromethyl)phenyl]piperazino]ethylurea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H19F3N4O/c15-14(16,17)11-2-1-3-12(10-11)21-8-6 -20(7-9-21)5-4-19-13(18)22/h1-3,10H,4-9H2,(H3,18,19,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CHQKHXJPWDSTPY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 15, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "316.15109573" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H19F3N4O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "316.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1CCNC(=O)N)C2=CC=CC(=C2)C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1CCNC(=O)N)C2=CC=CC(=C2)C(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 "2021.10.14" }, value fval { 616, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "316.15109573" } }, count { heavy-atom 22, 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 } } }