PC-Compounds ::= { { id { id cid 4579047 }, 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 }, element { cl, s, s, s, o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 23, 24, 24 }, aid2 { 25, 5, 6, 9, 16, 7, 8, 10, 22, 22, 25, 11, 12, 19, 40, 13, 26, 27, 14, 28, 29, 15, 30, 31, 15, 32, 33, 34, 35, 17, 18, 19, 36, 20, 37, 21, 21, 38, 39, 23, 24, 41, 25, 42 }, order { single, double, double, single, single, double, double, 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, double, single, single, 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 }, conformers { { x { { 40878, 10, -4 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 3809, 10, -3 }, { 5732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 4, 10, 0 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 55981, 10, -4 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 2191, 10, -3 }, { 25, 10, -1 }, { 35, 10, -1 }, { 58101, 10, -4 }, { 62087, 10, -4 }, { 32554, 10, -4 }, { 3654, 10, -3 }, { 62087, 10, -4 }, { 58101, 10, -4 }, { 3654, 10, -3 }, { 32554, 10, -4 }, { 51306, 10, -4 }, { 43335, 10, -4 }, { 33291, 10, -4 }, { 6135, 10, -3 }, { 6135, 10, -3 }, { 4732, 10, -3 }, { 24631, 10, -4 }, { 16013, 10, -4 }, { 21356, 10, -4 } }, y { { -51739, 10, -4 }, { 21739, 10, -4 }, { -18261, 10, -4 }, { -34139, 10, -4 }, { 21739, 10, -4 }, { 21739, 10, -4 }, { -18261, 10, -4 }, { -18261, 10, -4 }, { 31739, 10, -4 }, { -8261, 10, -4 }, { 36739, 10, -4 }, { 36739, 10, -4 }, { 46739, 10, -4 }, { 46739, 10, -4 }, { 51739, 10, -4 }, { 11739, 10, -4 }, { 6739, 10, -4 }, { 6739, 10, -4 }, { -3261, 10, -4 }, { -3261, 10, -4 }, { -8261, 10, -4 }, { -28261, 10, -4 }, { -34139, 10, -4 }, { -43649, 10, -4 }, { -43649, 10, -4 }, { 30913, 10, -4 }, { 37816, 10, -4 }, { 37816, 10, -4 }, { 30913, 10, -4 }, { 45663, 10, -4 }, { 52565, 10, -4 }, { 52565, 10, -4 }, { 45663, 10, -4 }, { 56489, 10, -4 }, { 56489, 10, -4 }, { 9839, 10, -4 }, { 9839, 10, -4 }, { -6361, 10, -4 }, { -14461, 10, -4 }, { -5161, 10, -4 }, { -32223, 10, -4 }, { -48665, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 16, 16, 17, 18, 19, 20, 22, 23, 24 }, aid2 { 22, 25, 17, 18, 19, 20, 21, 21, 23, 24, 25 } } } } } }, 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 { 653, 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 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 '00000371E07338006400000000000000000000000001200000003C40 0000000000000001C000001C0610400000080AC1502430C18240000A840024424070C30190200F 10488818086688082022A19391842004609000A8C8071000000000000000200000000000000040 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 "5-chloro-N-[3-(1-piperidylsulfonyl)phenyl]thiophene-2-sulf onamide" }, { 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 "5-chloro-N-[3-(1-piperidinylsulfonyl)phenyl]-2-thiophenesu lfonamide" }, { 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 "5-chloro-N-(3-piperidin-1-ylsulfonylphenyl)thiophen e-2-sulfonamide" }, { 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 "5-chloro-N-(3-piperidin-1-ylsulfonylphenyl)thiophene-2-sul fonamide" }, { 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 "5-chloranyl-N-(3-piperidin-1-ylsulfonylphenyl)thiophene-2- sulfonamide" }, { 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 "5-chloro-N-(3-piperidinosulfonylphenyl)thiophene-2-sulfona mide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H17ClN2O4S3/c16-14-7-8-15(23-14)24(19,20)17-12 -5-4-6-13(11-12)25(21,22)18-9-2-1-3-10-18/h4-8,11,17H,1-3,9-10H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "URRPUHXDGMLPFE-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 { 34, 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 "420.0038982" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H17ClN2O4S3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "421.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)NS(=O)(=O)C3=CC=C(S3)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)NS(=O)(=O)C3=CC=C(S3)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 { 129, 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 "420.0038982" } }, count { heavy-atom 25, 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 } } }