PC-Compounds ::= { { id { id cid 24744859 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23 }, aid2 { 25, 25, 25, 14, 24, 25, 12, 13, 14, 9, 15, 16, 14, 19, 39, 10, 11, 26, 12, 27, 28, 13, 29, 30, 31, 32, 33, 34, 17, 35, 18, 36, 18, 37, 38, 20, 21, 22, 40, 23, 41, 24, 42, 24, 43 }, 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, double, single, double, single, single, single, single, double, 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 { { 2366, 10, -3 }, { 2, 10, 0 }, { 3366, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54071, 10, -4 }, { 37891, 10, -4 }, { 50981, 10, -4 }, { 40981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 5135, 10, -3 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 59967, 10, -4 }, { 31994, 10, -4 }, { 54625, 10, -4 }, { 37336, 10, -4 }, { 31951, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 } }, y { { -39704, 10, -4 }, { -53364, 10, -4 }, { -57024, 10, -4 }, { -3364, 10, -4 }, { -43364, 10, -4 }, { 11636, 10, -4 }, { 41636, 10, -4 }, { -3364, 10, -4 }, { 31636, 10, -4 }, { 26636, 10, -4 }, { 26636, 10, -4 }, { 16636, 10, -4 }, { 16636, 10, -4 }, { 1636, 10, -4 }, { 47514, 10, -4 }, { 47514, 10, -4 }, { 57024, 10, -4 }, { 57024, 10, -4 }, { -13364, 10, -4 }, { -18364, 10, -4 }, { -18364, 10, -4 }, { -28364, 10, -4 }, { -28364, 10, -4 }, { -33364, 10, -4 }, { -48364, 10, -4 }, { 34736, 10, -4 }, { 32462, 10, -4 }, { 25559, 10, -4 }, { 25559, 10, -4 }, { 32462, 10, -4 }, { 17712, 10, -4 }, { 1081, 10, -3 }, { 1081, 10, -3 }, { 17712, 10, -4 }, { 45598, 10, -4 }, { 45598, 10, -4 }, { 6204, 10, -3 }, { 6204, 10, -3 }, { -264, 10, -4 }, { -15264, 10, -4 }, { -15264, 10, -4 }, { -31464, 10, -4 }, { -31464, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 15, 16, 17, 19, 19, 20, 21, 22, 23 }, aid2 { 15, 16, 17, 18, 18, 20, 21, 22, 23, 24, 24 } } } } } }, 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 { 439, 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 5 }, { 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 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 "2021.10.14" }, value binary '00000371E07B31800000000000000000000000000001600000003C40 0000000000000001C000001F0010000000082CC192143DC693CC1400A800346754008288203122 2008D8203E6C988C26E2C4F19B8430286CD613C8E827B040000000400000000000000080000000 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-pyrrol-1-yl-N-[4-(trifluoromethoxy)phenyl]piperidine-1-c arboxamide" }, { 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-(1-pyrrolyl)-N-[4-(trifluoromethoxy)phenyl]-1-piperidine carboxamide" }, { 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-pyrrol-1-yl-N-[4-(trifluoromethoxy)phenyl]piperid ine-1-carboxamide" }, { 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-pyrrol-1-yl-N-[4-(trifluoromethoxy)phenyl]piperidine-1-c arboxamide" }, { 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-pyrrol-1-yl-N-[4-(trifluoromethyloxy)phenyl]piperidine-1 -carboxamide" }, { 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-pyrrol-1-yl-N-[4-(trifluoromethoxy)phenyl]piperidine-1-c arboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H18F3N3O2/c18-17(19,20)25-15-5-3-13(4-6-15)21- 16(24)23-11-7-14(8-12-23)22-9-1-2-10-22/h1-6,9-10,14H,7-8,11-12H2,(H,21,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VWASPBPUXCRHTH-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 { 32, 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 "353.13511131" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H18F3N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "353.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC1N2C=CC=C2)C(=O)NC3=CC=C(C=C3)OC(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(CCC1N2C=CC=C2)C(=O)NC3=CC=C(C=C3)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 "2021.10.14" }, value fval { 465, 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 "353.13511131" } }, count { heavy-atom 25, 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 } } }