PC-Compounds ::= { { id { id cid 57398580 }, 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 }, element { br, s, f, f, f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 5, 6, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 26, 7, 8, 9, 24, 30, 30, 30, 21, 15, 16, 12, 21, 49, 13, 14, 21, 31, 17, 18, 32, 15, 33, 34, 16, 35, 36, 37, 38, 39, 40, 19, 41, 42, 20, 43, 44, 22, 45, 46, 23, 47, 48, 23, 50, 51, 52, 53, 25, 26, 27, 54, 28, 29, 30, 29, 55, 56 }, order { single, double, double, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, 56 }, conformers { { x { { 106906, 10, -4 }, { 96906, 10, -4 }, { 131906, 10, -4 }, { 135567, 10, -4 }, { 118246, 10, -4 }, { 51906, 10, -4 }, { 96906, 10, -4 }, { 96906, 10, -4 }, { 86906, 10, -4 }, { 51906, 10, -4 }, { 66906, 10, -4 }, { 41906, 10, -4 }, { 71906, 10, -4 }, { 71906, 10, -4 }, { 81906, 10, -4 }, { 81906, 10, -4 }, { 37568, 10, -4 }, { 37568, 10, -4 }, { 27818, 10, -4 }, { 27818, 10, -4 }, { 56906, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 106906, 10, -4 }, { 111906, 10, -4 }, { 111906, 10, -4 }, { 121906, 10, -4 }, { 121906, 10, -4 }, { 126906, 10, -4 }, { 126906, 10, -4 }, { 63806, 10, -4 }, { 45205, 10, -4 }, { 72983, 10, -4 }, { 6608, 10, -3 }, { 6608, 10, -3 }, { 72983, 10, -4 }, { 87733, 10, -4 }, { 8083, 10, -3 }, { 8083, 10, -3 }, { 87733, 10, -4 }, { 37568, 10, -4 }, { 43612, 10, -4 }, { 43612, 10, -4 }, { 37568, 10, -4 }, { 22971, 10, -4 }, { 30508, 10, -4 }, { 30508, 10, -4 }, { 22971, 10, -4 }, { 55006, 10, -4 }, { 13955, 10, -4 }, { 1731, 10, -3 }, { 1731, 10, -3 }, { 13955, 10, -4 }, { 108806, 10, -4 }, { 125006, 10, -4 }, { 133106, 10, -4 } }, y { { 20363, 10, -4 }, { 3043, 10, -4 }, { -22938, 10, -4 }, { -9278, 10, -4 }, { -19278, 10, -4 }, { -5617, 10, -4 }, { -6957, 10, -4 }, { 13043, 10, -4 }, { 3043, 10, -4 }, { 11703, 10, -4 }, { 3043, 10, -4 }, { 11703, 10, -4 }, { 11703, 10, -4 }, { -5617, 10, -4 }, { 11703, 10, -4 }, { -5617, 10, -4 }, { 2693, 10, -4 }, { 20713, 10, -4 }, { 468, 10, -4 }, { 22938, 10, -4 }, { 3043, 10, -4 }, { 6703, 10, -4 }, { 16703, 10, -4 }, { 3043, 10, -4 }, { -5617, 10, -4 }, { 11703, 10, -4 }, { -5617, 10, -4 }, { 11703, 10, -4 }, { 3043, 10, -4 }, { -14278, 10, -4 }, { 8412, 10, -4 }, { 6453, 10, -4 }, { 17809, 10, -4 }, { 13824, 10, -4 }, { -7738, 10, -4 }, { -11723, 10, -4 }, { 13824, 10, -4 }, { 17809, 10, -4 }, { -11723, 10, -4 }, { -7738, 10, -4 }, { -3507, 10, -4 }, { 1314, 10, -4 }, { 22092, 10, -4 }, { 26913, 10, -4 }, { -3397, 10, -4 }, { -5118, 10, -4 }, { 28524, 10, -4 }, { 26804, 10, -4 }, { 17072, 10, -4 }, { 8083, 10, -4 }, { 1117, 10, -4 }, { 22289, 10, -4 }, { 15323, 10, -4 }, { -10987, 10, -4 }, { 17072, 10, -4 }, { 3043, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 24, 24, 25, 26, 27, 28 }, aid2 { 25, 26, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 682, 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07B31804010000000000000000000000000000000003C40 00000600000000010000001F0450400001AD28C1D814300182C000028802215210704200102000 040888990800A8082032809110842000209600888A171480000E02000080000000400400010000 000080000000000000'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 "1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-N-cyclohepty l-piperidine-4-carboxamide" }, { 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 "1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-N-cyclohepty l-4-piperidinecarboxamide" }, { 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 "1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-N-cyc loheptylpiperidine-4-carboxamide" }, { 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 "1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-N-cyclohepty lpiperidine-4-carboxamide" }, { 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 "1-[2-bromanyl-5-(trifluoromethyl)phenyl]sulfonyl-N-cyclohe ptyl-piperidine-4-carboxamide" }, { 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 "1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-N-cyclohepty l-isonipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H26BrF3N2O3S/c21-17-8-7-15(20(22,23)24)13-18(1 7)30(28,29)26-11-9-14(10-12-26)19(27)25-16-5-3-1-2-4-6-16/h7-8,13-14,16H,1-6,9 -12H2,(H,25,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QQPQBKVBJGIUKF-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 { 48, 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 "510.07996" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H26BrF3N2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "511.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCCC(CC1)NC(=O)C2CCN(CC2)S(=O)(=O)C3=C(C=CC(=C3)C(F)(F)F )Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCCC(CC1)NC(=O)C2CCN(CC2)S(=O)(=O)C3=C(C=CC(=C3)C(F)(F)F )Br" }, { 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 { 749, 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 "510.07996" } }, count { heavy-atom 30, 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 } } }