PC-Compounds ::= { { id { id cid 57403794 }, 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 }, element { cl, cl, s, s, o, o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 4, 5, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 21, 21, 21, 22, 22, 23, 23, 24, 24 }, aid2 { 25, 26, 6, 7, 8, 23, 25, 26, 20, 14, 15, 11, 20, 45, 12, 13, 20, 27, 16, 17, 28, 14, 29, 30, 15, 31, 32, 33, 34, 35, 36, 18, 37, 38, 19, 39, 40, 21, 41, 42, 22, 43, 44, 22, 46, 47, 48, 49, 24, 25, 26, 50 }, order { single, single, double, double, 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 } }, 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 }, conformers { { x { { 109694, 10, -4 }, { 130385, 10, -4 }, { 96906, 10, -4 }, { 122295, 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 }, { 112784, 10, -4 }, { 112784, 10, -4 }, { 122295, 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 }, { 110868, 10, -4 } }, y { { 13092, 10, -4 }, { -15386, 10, -4 }, { -4509, 10, -4 }, { 491, 10, -4 }, { -13169, 10, -4 }, { -14509, 10, -4 }, { 5491, 10, -4 }, { -4509, 10, -4 }, { 4152, 10, -4 }, { -4509, 10, -4 }, { 4152, 10, -4 }, { 4152, 10, -4 }, { -13169, 10, -4 }, { 4152, 10, -4 }, { -13169, 10, -4 }, { -4858, 10, -4 }, { 13161, 10, -4 }, { -7083, 10, -4 }, { 15386, 10, -4 }, { -4509, 10, -4 }, { -848, 10, -4 }, { 9152, 10, -4 }, { -4509, 10, -4 }, { -12599, 10, -4 }, { 3582, 10, -4 }, { -9509, 10, -4 }, { -9878, 10, -4 }, { -1098, 10, -4 }, { 10257, 10, -4 }, { 6272, 10, -4 }, { -15289, 10, -4 }, { -19275, 10, -4 }, { 6272, 10, -4 }, { 10257, 10, -4 }, { -19275, 10, -4 }, { -15289, 10, -4 }, { -11058, 10, -4 }, { -6238, 10, -4 }, { 14541, 10, -4 }, { 19361, 10, -4 }, { -10949, 10, -4 }, { -12669, 10, -4 }, { 20972, 10, -4 }, { 19252, 10, -4 }, { 9521, 10, -4 }, { 531, 10, -4 }, { -6434, 10, -4 }, { 14738, 10, -4 }, { 7772, 10, -4 }, { -18495, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 23, 23, 24 }, aid2 { 25, 26, 24, 25, 26 } } } } } }, 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 { 583, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 '00000371E07B30006600000000000000000000000001200000002C00 00000600000000018000001E06104000000D2AC1D024300182C0000A8C0021521070430090200D 10408899080288082012218200040000001600A000011480000A00000000000000000000000000 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 "N-cycloheptyl-1-[(2,5-dichloro-3-thienyl)sulfonyl]piperidi ne-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 "N-cycloheptyl-1-[(2,5-dichloro-3-thiophenyl)sulfonyl]-4-pi peridinecarboxamide" }, { 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 "N-cycloheptyl-1-(2,5-dichlorothiophen-3-yl)sulfonyl piperidine-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 "N-cycloheptyl-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperid ine-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-[2,5-bis(chloranyl)thiophen-3-yl]sulfonyl-N-cycloheptyl- 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 "N-cycloheptyl-1-[(2,5-dichloro-3-thienyl)sulfonyl]isonipec otamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H24Cl2N2O3S2/c18-15-11-14(16(19)25-15)26(23,24 )21-9-7-12(8-10-21)17(22)20-13-5-3-1-2-4-6-13/h11-13H,1-10H2,(H,20,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OYNNNAYTIDCRDV-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 "438.0605404" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H24Cl2N2O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "439.4" }, { 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(SC(=C3)Cl)Cl" }, { 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(SC(=C3)Cl)Cl" }, { 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 { 103, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "438.0605404" } }, count { heavy-atom 26, 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 } } }