PC-Compounds ::= { { id { id cid 56017074 }, 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 { br, s, s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26 }, aid2 { 27, 4, 5, 7, 15, 24, 27, 18, 10, 11, 12, 13, 14, 18, 23, 42, 12, 28, 29, 13, 30, 31, 32, 33, 34, 35, 16, 17, 18, 36, 37, 19, 38, 20, 39, 21, 22, 21, 40, 41, 43, 44, 45, 24, 46, 47, 25, 26, 48, 27, 49 }, order { 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, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, 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, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 2, 10, 0 }, { 48198, 10, -4 }, { 22788, 10, -4 }, { 38198, 10, -4 }, { 58198, 10, -4 }, { 30878, 10, -4 }, { 48198, 10, -4 }, { 48198, 10, -4 }, { 39538, 10, -4 }, { 39538, 10, -4 }, { 56859, 10, -4 }, { 39538, 10, -4 }, { 56859, 10, -4 }, { 48198, 10, -4 }, { 48198, 10, -4 }, { 56859, 10, -4 }, { 39538, 10, -4 }, { 39538, 10, -4 }, { 56859, 10, -4 }, { 39538, 10, -4 }, { 48198, 10, -4 }, { 65519, 10, -4 }, { 30878, 10, -4 }, { 30878, 10, -4 }, { 38968, 10, -4 }, { 35878, 10, -4 }, { 25878, 10, -4 }, { 33432, 10, -4 }, { 37418, 10, -4 }, { 58979, 10, -4 }, { 62964, 10, -4 }, { 37418, 10, -4 }, { 33432, 10, -4 }, { 62964, 10, -4 }, { 58979, 10, -4 }, { 50319, 10, -4 }, { 54304, 10, -4 }, { 62228, 10, -4 }, { 34169, 10, -4 }, { 34169, 10, -4 }, { 48198, 10, -4 }, { 44908, 10, -4 }, { 68619, 10, -4 }, { 70888, 10, -4 }, { 62419, 10, -4 }, { 28757, 10, -4 }, { 24772, 10, -4 }, { 44865, 10, -4 }, { 39522, 10, -4 } }, y { { -61739, 10, -4 }, { 1739, 10, -4 }, { -44139, 10, -4 }, { 1739, 10, -4 }, { 1739, 10, -4 }, { -8261, 10, -4 }, { 11739, 10, -4 }, { 31739, 10, -4 }, { -23261, 10, -4 }, { 16739, 10, -4 }, { 16739, 10, -4 }, { 26739, 10, -4 }, { 26739, 10, -4 }, { 41739, 10, -4 }, { -8261, 10, -4 }, { 46739, 10, -4 }, { 46739, 10, -4 }, { -13261, 10, -4 }, { 56739, 10, -4 }, { 56739, 10, -4 }, { 61739, 10, -4 }, { 61739, 10, -4 }, { -28261, 10, -4 }, { -38261, 10, -4 }, { -44139, 10, -4 }, { -53649, 10, -4 }, { -53649, 10, -4 }, { 17816, 10, -4 }, { 10913, 10, -4 }, { 10913, 10, -4 }, { 17816, 10, -4 }, { 32565, 10, -4 }, { 25663, 10, -4 }, { 25663, 10, -4 }, { 32565, 10, -4 }, { -14087, 10, -4 }, { -7184, 10, -4 }, { 43639, 10, -4 }, { 43639, 10, -4 }, { 59839, 10, -4 }, { 67939, 10, -4 }, { -26361, 10, -4 }, { 5637, 10, -3 }, { 64839, 10, -4 }, { 67109, 10, -4 }, { -22435, 10, -4 }, { -29337, 10, -4 }, { -42223, 10, -4 }, { -58665, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 14, 14, 16, 17, 19, 20, 24, 25, 26 }, aid2 { 24, 27, 16, 17, 19, 20, 21, 21, 25, 26, 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 { 606, 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 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 6 }, { 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 '00000371E07B30006010000000000000000000000001200000003C40 0000000000000001C000001E04504000012C08C5D804B2C183C0000A8C0225525070C30080210A 144888980864A8086022E09191942008609600E8CA171080000E00000040000000000000008000 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-[(5-bromo-2-thienyl)methyl]-2-[4-(m-tolyl)piperazin-1-yl ]sulfonyl-acetamide" }, { 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-[(5-bromo-2-thiophenyl)methyl]-2-[[4-(3-methylphenyl)-1- piperazinyl]sulfonyl]acetamide" }, { 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-[(5-bromothiophen-2-yl)methyl]-2-[4-(3-methylphen yl)piperazin-1-yl]sulfonylacetamide" }, { 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-[(5-bromothiophen-2-yl)methyl]-2-[4-(3-methylphenyl)pipe razin-1-yl]sulfonylacetamide" }, { 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-[(5-bromanylthiophen-2-yl)methyl]-2-[4-(3-methylphenyl)p iperazin-1-yl]sulfonyl-ethanamide" }, { 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-[(5-bromo-2-thienyl)methyl]-2-[4-(m-tolyl)piperazino]sul fonyl-acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H22BrN3O3S2/c1-14-3-2-4-15(11-14)21-7-9-22(10- 8-21)27(24,25)13-18(23)20-12-16-5-6-17(19)26-16/h2-6,11H,7-10,12-13H2,1H3,(H,2 0,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CIDAGPAIHZMVDH-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 { 3, 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 "471.02860" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H22BrN3O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "472.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=CC=C1)N2CCN(CC2)S(=O)(=O)CC(=O)NCC3=CC=C(S3)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=CC=C1)N2CCN(CC2)S(=O)(=O)CC(=O)NCC3=CC=C(S3)Br" }, { 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 { 106, 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 "471.02860" } }, count { heavy-atom 27, 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 } } }