PC-Compounds ::= { { id { id cid 57400302 }, 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 }, element { cl, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22 }, aid2 { 22, 4, 5, 6, 21, 16, 12, 13, 9, 16, 41, 10, 11, 16, 23, 14, 15, 24, 12, 25, 26, 13, 27, 28, 29, 30, 31, 32, 17, 33, 34, 18, 35, 36, 19, 37, 38, 20, 39, 40, 20, 42, 43, 44, 45, 22, 46, 47, 48, 49 }, order { single, double, double, 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, 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 }, conformers { { x { { 121906, 10, -4 }, { 96906, 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 }, { 56906, 10, -4 }, { 27818, 10, -4 }, { 27818, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 106906, 10, -4 }, { 111906, 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 }, { 112733, 10, -4 }, { 10583, 10, -3 }, { 10608, 10, -3 }, { 112983, 10, -4 } }, y { { -13608, 10, -4 }, { -4948, 10, -4 }, { -13608, 10, -4 }, { -14948, 10, -4 }, { 5052, 10, -4 }, { -4948, 10, -4 }, { 3713, 10, -4 }, { -4948, 10, -4 }, { 3713, 10, -4 }, { 3713, 10, -4 }, { -13608, 10, -4 }, { 3713, 10, -4 }, { -13608, 10, -4 }, { -5297, 10, -4 }, { 12722, 10, -4 }, { -4948, 10, -4 }, { -7522, 10, -4 }, { 14948, 10, -4 }, { -1287, 10, -4 }, { 8713, 10, -4 }, { -4948, 10, -4 }, { -13608, 10, -4 }, { -10317, 10, -4 }, { -1537, 10, -4 }, { 9818, 10, -4 }, { 5833, 10, -4 }, { -15728, 10, -4 }, { -19714, 10, -4 }, { 5833, 10, -4 }, { 9818, 10, -4 }, { -19714, 10, -4 }, { -15728, 10, -4 }, { -11497, 10, -4 }, { -6677, 10, -4 }, { 14102, 10, -4 }, { 18922, 10, -4 }, { -11388, 10, -4 }, { -13108, 10, -4 }, { 20534, 10, -4 }, { 18813, 10, -4 }, { 9082, 10, -4 }, { 92, 10, -4 }, { -6873, 10, -4 }, { 14299, 10, -4 }, { 7333, 10, -4 }, { -2827, 10, -4 }, { 1158, 10, -4 }, { -15728, 10, -4 }, { -19714, 10, -4 } } } } } }, 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 { 448, 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 4 }, { 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 5 }, { 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 '00000371E07330004400000000000000000000000000000000002C00 00000600000000000000001E06104000000D2BC5C044800002C000020800011010704000000000 000000810800000000120080000400000016008000011480000A00000000000000000000000000 000000000000000000'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-chloroethylsulfonyl)-N-cycloheptyl-piperidine-4-carbo xamide" }, { 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-chloroethylsulfonyl)-N-cycloheptyl-4-piperidinecarbox amide" }, { 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-chloroethylsulfonyl)-N-cycloheptylpiperidine-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-chloroethylsulfonyl)-N-cycloheptylpiperidine-4-carbox amide" }, { 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-chloroethylsulfonyl)-N-cycloheptyl-piperidine-4-carbo xamide" }, { 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-chloroethylsulfonyl)-N-cycloheptyl-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/C15H27ClN2O3S/c16-9-12-22(20,21)18-10-7-13(8-11-1 8)15(19)17-14-5-3-1-2-4-6-14/h13-14H,1-12H2,(H,17,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WGAUEUWSFVVJSP-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 { 22, 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 "350.1430916" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H27ClN2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "350.9" }, { 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)CCCl" }, { 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)CCCl" }, { 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 "350.1430916" } }, 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 } } }