PC-Compounds ::= { { id { id cid 57396877 }, 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 }, element { s, o, o, o, o, n, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 3, 4, 6, 22, 19, 28, 13, 14, 10, 19, 47, 27, 28, 11, 12, 19, 29, 15, 16, 30, 13, 31, 32, 14, 33, 34, 35, 36, 37, 38, 17, 39, 40, 18, 41, 42, 20, 43, 44, 21, 45, 46, 21, 48, 49, 50, 51, 23, 24, 25, 52, 26, 53, 27, 54, 27, 55 }, order { double, double, single, single, double, double, single, 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, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 96906, 10, -4 }, { 51906, 10, -4 }, { 96906, 10, -4 }, { 96906, 10, -4 }, { 146906, 10, -4 }, { 86906, 10, -4 }, { 51906, 10, -4 }, { 136906, 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 }, { 141906, 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 }, { 108806, 10, -4 }, { 125006, 10, -4 }, { 125006, 10, -4 } }, y { { -1287, 10, -4 }, { -9948, 10, -4 }, { -11287, 10, -4 }, { 8713, 10, -4 }, { -18608, 10, -4 }, { -1287, 10, -4 }, { 7373, 10, -4 }, { -1287, 10, -4 }, { -1287, 10, -4 }, { 7373, 10, -4 }, { 7373, 10, -4 }, { -9948, 10, -4 }, { 7373, 10, -4 }, { -9948, 10, -4 }, { -1637, 10, -4 }, { 16383, 10, -4 }, { -3862, 10, -4 }, { 18608, 10, -4 }, { -1287, 10, -4 }, { 2373, 10, -4 }, { 12373, 10, -4 }, { -1287, 10, -4 }, { -9948, 10, -4 }, { 7373, 10, -4 }, { -9948, 10, -4 }, { 7373, 10, -4 }, { -1287, 10, -4 }, { -9948, 10, -4 }, { -6657, 10, -4 }, { 2123, 10, -4 }, { 13479, 10, -4 }, { 9493, 10, -4 }, { -12068, 10, -4 }, { -16053, 10, -4 }, { 9493, 10, -4 }, { 13479, 10, -4 }, { -16053, 10, -4 }, { -12068, 10, -4 }, { -7837, 10, -4 }, { -3016, 10, -4 }, { 17762, 10, -4 }, { 22583, 10, -4 }, { -7728, 10, -4 }, { -9448, 10, -4 }, { 24194, 10, -4 }, { 22474, 10, -4 }, { 12742, 10, -4 }, { 3753, 10, -4 }, { -3213, 10, -4 }, { 17959, 10, -4 }, { 10993, 10, -4 }, { -15317, 10, -4 }, { 12742, 10, -4 }, { -15317, 10, -4 }, { 12742, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 22, 22, 23, 24, 25, 26 }, aid2 { 23, 24, 25, 26, 27, 27 } } } } } }, 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 { 66, 10, 1 } }, { 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 6 }, { 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 '00000371E07B38004000000000000000000000000000000000003C40 00000600000000010000001E04104000000D28C1D00430C182C00002A80025525470C200102002 0008889908648808203280919184200060960088C8071480000A00040000000000000008000000 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-(4-isocyanatophenyl)sulfonyl-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 "N-cycloheptyl-1-(4-isocyanatophenyl)sulfonyl-4-piperidinec arboxamide" }, { 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-(4-isocyanatophenyl)sulfonylpiperid ine-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-(4-isocyanatophenyl)sulfonylpiperidine-4-c arboxamide" }, { 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 "N-cycloheptyl-1-(4-isocyanatophenyl)sulfonyl-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-(4-isocyanatophenyl)sulfonyl-isonipecotami de" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H27N3O4S/c24-15-21-17-7-9-19(10-8-17)28(26,27) 23-13-11-16(12-14-23)20(25)22-18-5-3-1-2-4-6-18/h7-10,16,18H,1-6,11-14H2,(H,22 ,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NSKVSWSSAPJCGL-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "405.17222752" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H27N3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "405.5" }, { 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=CC=C(C=C3)N=C=O" }, { 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=CC=C(C=C3)N=C=O" }, { 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 { 104, 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 "405.17222752" } }, count { heavy-atom 28, 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 } } }