PC-Compounds ::= { { id { id cid 3608891 }, 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 }, element { cl, s, s, f, o, o, o, o, o, n, n, n, n, 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 }, charge { { aid 8, value -1 }, { aid 13, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 7, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 24, 25, 25, 26, 27, 27, 28, 29, 29, 30, 30, 31, 32 }, aid2 { 22, 5, 6, 10, 20, 23, 27, 31, 19, 13, 13, 17, 18, 19, 23, 42, 23, 28, 24, 15, 16, 19, 33, 17, 34, 35, 18, 36, 37, 38, 39, 40, 41, 21, 22, 24, 43, 25, 26, 26, 44, 45, 28, 29, 30, 31, 46, 32, 47, 32, 48 }, order { single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 126279, 10, -4 }, { 116279, 10, -4 }, { 55443, 10, -4 }, { 2, 10, 0 }, { 116279, 10, -4 }, { 116279, 10, -4 }, { 71279, 10, -4 }, { 156279, 10, -4 }, { 141279, 10, -4 }, { 106279, 10, -4 }, { 71279, 10, -4 }, { 55443, 10, -4 }, { 146279, 10, -4 }, { 86279, 10, -4 }, { 91279, 10, -4 }, { 91279, 10, -4 }, { 101279, 10, -4 }, { 101279, 10, -4 }, { 76279, 10, -4 }, { 126279, 10, -4 }, { 131279, 10, -4 }, { 131279, 10, -4 }, { 61279, 10, -4 }, { 141279, 10, -4 }, { 141279, 10, -4 }, { 146279, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 83179, 10, -4 }, { 92356, 10, -4 }, { 85453, 10, -4 }, { 85453, 10, -4 }, { 92356, 10, -4 }, { 107105, 10, -4 }, { 100202, 10, -4 }, { 100202, 10, -4 }, { 107105, 10, -4 }, { 74379, 10, -4 }, { 128179, 10, -4 }, { 144379, 10, -4 }, { 152479, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 } }, y { { -21651, 10, -4 }, { -433, 10, -3 }, { 12377, 10, -4 }, { 1433, 10, -3 }, { -1433, 10, -3 }, { 567, 10, -3 }, { -1299, 10, -3 }, { 1299, 10, -3 }, { 21651, 10, -4 }, { -433, 10, -3 }, { 433, 10, -3 }, { -3717, 10, -4 }, { 1299, 10, -3 }, { -433, 10, -3 }, { 433, 10, -3 }, { -1299, 10, -3 }, { 433, 10, -3 }, { -1299, 10, -3 }, { -433, 10, -3 }, { -433, 10, -3 }, { 433, 10, -3 }, { -1299, 10, -3 }, { 433, 10, -3 }, { 433, 10, -3 }, { -1299, 10, -3 }, { -433, 10, -3 }, { 933, 10, -3 }, { -67, 10, -3 }, { 1433, 10, -3 }, { -567, 10, -3 }, { 933, 10, -3 }, { -67, 10, -3 }, { -9699, 10, -4 }, { 10436, 10, -4 }, { 6451, 10, -4 }, { -15111, 10, -4 }, { -19096, 10, -4 }, { 6451, 10, -4 }, { 10436, 10, -4 }, { -19096, 10, -4 }, { -15111, 10, -4 }, { 9699, 10, -4 }, { 9699, 10, -4 }, { -1836, 10, -3 }, { -433, 10, -3 }, { 2053, 10, -3 }, { -1187, 10, -3 }, { -377, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 12, 12, 20, 20, 21, 22, 24, 25, 27, 27, 28, 29, 30, 31 }, aid2 { 23, 27, 23, 28, 21, 22, 24, 25, 26, 26, 28, 29, 30, 31, 32, 32 } } } } } }, 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 { 818, 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 9 }, { 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 '00000371E07BB9006400000000000000000000000001600000003C60 8000000000005801F400001F06144000000D0AC1D62C31D1B2D8500AAD0125727770C3F0B9610F 3969983D38669A8820B2E19B9184200C689102C8C8271400000A00004000200001800000800040 000300000000000000'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-chloro-5-nitro-phenyl)sulfonyl-N-(6-fluoro-1,3-benzot hiazol-2-yl)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-chloro-5-nitrophenyl)sulfonyl-N-(6-fluoro-1,3-benzoth iazol-2-yl)-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-chloro-5-nitrophenyl)sulfonyl-N-(6-fluoro-1,3- benzothiazol-2-yl)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 "1-(2-chloro-5-nitrophenyl)sulfonyl-N-(6-fluoro-1,3-benzoth iazol-2-yl)piperidine-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-chloranyl-5-nitro-phenyl)sulfonyl-N-(6-fluoranyl-1,3- benzothiazol-2-yl)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-chloro-5-nitro-phenyl)sulfonyl-N-(6-fluoro-1,3-benzot hiazol-2-yl)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/C19H16ClFN4O5S2/c20-14-3-2-13(25(27)28)10-17(14)3 2(29,30)24-7-5-11(6-8-24)18(26)23-19-22-15-4-1-12(21)9-16(15)31-19/h1-4,9-11H, 5-8H2,(H,22,23,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HOYKZJHYKWIIDL-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 { 37, 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 "498.0234678" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H16ClFN4O5S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "498.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCC1C(=O)NC2=NC3=C(S2)C=C(C=C3)F)S(=O)(=O)C4=C(C=CC(= C4)[N+](=O)[O-])Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCC1C(=O)NC2=NC3=C(S2)C=C(C=C3)F)S(=O)(=O)C4=C(C=CC(= C4)[N+](=O)[O-])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 { 162, 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 "498.0234678" } }, count { heavy-atom 32, 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 } } }