PC-Compounds ::= { { id { id cid 69971709 }, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 30, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 23, 23, 23, 24, 9, 10, 13, 11, 12, 15, 17, 24, 55, 31, 34, 11, 36, 37, 12, 38, 39, 40, 41, 42, 43, 14, 44, 45, 16, 46, 47, 18, 19, 17, 48, 49, 50, 51, 20, 52, 21, 53, 22, 23, 22, 54, 56, 25, 26, 27, 29, 57, 30, 58, 29, 30, 31, 59, 60, 32, 33, 61, 35, 62, 35, 63, 64 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 142583, 10, -4 }, { 132583, 10, -4 }, { 122583, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 123923, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 123923, 10, -4 }, { 132583, 10, -4 }, { 132583, 10, -4 }, { 141244, 10, -4 }, { 141244, 10, -4 }, { 132583, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 95822, 10, -4 }, { 91836, 10, -4 }, { 102617, 10, -4 }, { 110588, 10, -4 }, { 110588, 10, -4 }, { 102617, 10, -4 }, { 117383, 10, -4 }, { 121369, 10, -4 }, { 87162, 10, -4 }, { 83176, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 78501, 10, -4 }, { 74516, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 118554, 10, -4 }, { 132583, 10, -4 }, { 146613, 10, -4 }, { 66592, 10, -4 }, { 146613, 10, -4 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 } }, y { { 55, 10, -1 }, { 65, 10, -1 }, { 55, 10, -1 }, { -35, 10, -1 }, { 15, 10, -1 }, { 25, 10, -1 }, { -2, 10, 0 }, { -6, 10, 0 }, { 25, 10, -1 }, { 1, 10, 0 }, { 3, 10, 0 }, { 15, 10, -1 }, { 1, 10, 0 }, { 0, 10, 0 }, { 3, 10, 0 }, { -5, 10, -1 }, { -15, 10, -1 }, { 4, 10, 0 }, { 25, 10, -1 }, { 45, 10, -1 }, { 3, 10, 0 }, { 4, 10, 0 }, { 55, 10, -1 }, { -3, 10, 0 }, { -35, 10, -1 }, { -3, 10, 0 }, { -45, 10, -1 }, { -45, 10, -1 }, { -35, 10, -1 }, { -5, 10, 0 }, { -5, 10, 0 }, { -45, 10, -1 }, { -5, 10, 0 }, { -65, 10, -1 }, { -6, 10, 0 }, { 30826, 10, -4 }, { 23923, 10, -4 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 3475, 10, -3 }, { 3475, 10, -3 }, { 9174, 10, -4 }, { 16077, 10, -4 }, { 15826, 10, -4 }, { 8923, 10, -4 }, { -5826, 10, -4 }, { 1077, 10, -4 }, { 826, 10, -4 }, { -6077, 10, -4 }, { -20826, 10, -4 }, { -13923, 10, -4 }, { 431, 10, -2 }, { 188, 10, -2 }, { 269, 10, -2 }, { -169, 10, -2 }, { 431, 10, -2 }, { -238, 10, -2 }, { -481, 10, -2 }, { -319, 10, -2 }, { -562, 10, -2 }, { -388, 10, -2 }, { -469, 10, -2 }, { -712, 10, -2 }, { -631, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 15, 15, 18, 19, 20, 21, 25, 25, 26, 27, 28, 28, 31, 32, 33, 34 }, aid2 { 31, 34, 18, 19, 20, 21, 22, 22, 26, 27, 29, 30, 29, 30, 32, 33, 35, 35 } } } } } }, 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 { 645, 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 "2021.10.14" }, value ival 7 }, { 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 1 }, { 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 8 }, { 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 '00000371E07BA1800000000000000000000000000000000000003C78 8100000000000001D000001F00100000000C08C19E143CC093C81000A803357754008280203502 2008D8A13864D80860F2C09591942108609600C8C9871888C08E40000040000000008000008000 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 "4-(2-pyridyl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin -1-yl]butyl]benzamide" }, { 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 "4-(2-pyridinyl)-N-[4-[4-[3-(trifluoromethyl)phenyl]-1-pipe razinyl]butyl]benzamide" }, { 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 "4-pyridin-2-yl-N-[4-[4-[3-(trifluoromethyl)phenyl]p iperazin-1-yl]butyl]benzamide" }, { 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 "4-pyridin-2-yl-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazi n-1-yl]butyl]benzamide" }, { 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 "4-pyridin-2-yl-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazi n-1-yl]butyl]benzamide" }, { 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 "4-(2-pyridyl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin o]butyl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H29F3N4O/c28-27(29,30)23-6-5-7-24(20-23)34-18- 16-33(17-19-34)15-4-3-14-32-26(35)22-11-9-21(10-12-22)25-8-1-2-13-31-25/h1-2,5 -13,20H,3-4,14-19H2,(H,32,35)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BURZILSQCZTKRS-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 { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "482.22934605" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H29F3N4O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "482.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1CCCCNC(=O)C2=CC=C(C=C2)C3=CC=CC=N3)C4=CC=CC(=C4)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(CCN1CCCCNC(=O)C2=CC=C(C=C2)C3=CC=CC=N3)C4=CC=CC(=C4)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 { 485, 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 "482.22934605" } }, count { heavy-atom 35, 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 } } }