PC-Compounds ::= { { id { id cid 5312149 }, 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 }, element { cl, 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, 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, 4, 4, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29 }, aid2 { 27, 5, 6, 9, 18, 18, 23, 16, 29, 10, 11, 14, 12, 13, 38, 17, 40, 12, 30, 31, 13, 32, 33, 34, 35, 36, 37, 15, 16, 17, 39, 20, 21, 19, 22, 24, 21, 41, 42, 23, 25, 26, 43, 44, 45, 27, 46, 28, 47, 28, 48, 49, 50, 51 }, order { 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, single, single, double, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, 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 }, conformers { { x { { 2, 10, 0 }, { 71279, 10, -4 }, { 55443, 10, -4 }, { 101279, 10, -4 }, { 71279, 10, -4 }, { 71279, 10, -4 }, { 81279, 10, -4 }, { 71279, 10, -4 }, { 81279, 10, -4 }, { 71279, 10, -4 }, { 86279, 10, -4 }, { 66279, 10, -4 }, { 81279, 10, -4 }, { 86279, 10, -4 }, { 81279, 10, -4 }, { 96279, 10, -4 }, { 86279, 10, -4 }, { 61279, 10, -4 }, { 55443, 10, -4 }, { 101279, 10, -4 }, { 96279, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 5855, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 111279, 10, -4 }, { 72356, 10, -4 }, { 65453, 10, -4 }, { 91028, 10, -4 }, { 91028, 10, -4 }, { 6153, 10, -3 }, { 6153, 10, -3 }, { 80202, 10, -4 }, { 87105, 10, -4 }, { 68179, 10, -4 }, { 75079, 10, -4 }, { 84379, 10, -4 }, { 107479, 10, -4 }, { 99379, 10, -4 }, { 64443, 10, -4 }, { 60476, 10, -4 }, { 52656, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 111279, 10, -4 }, { 117479, 10, -4 }, { 111279, 10, -4 } }, y { { 29889, 10, -4 }, { 19889, 10, -4 }, { 11842, 10, -4 }, { -14752, 10, -4 }, { 9889, 10, -4 }, { 29889, 10, -4 }, { -14752, 10, -4 }, { -32072, 10, -4 }, { 19889, 10, -4 }, { -14752, 10, -4 }, { -23412, 10, -4 }, { -23412, 10, -4 }, { -32072, 10, -4 }, { -6092, 10, -4 }, { 2569, 10, -4 }, { -6092, 10, -4 }, { 11229, 10, -4 }, { 19889, 10, -4 }, { 27936, 10, -4 }, { 2569, 10, -4 }, { 11229, 10, -4 }, { 24889, 10, -4 }, { 14889, 10, -4 }, { 37442, 10, -4 }, { 29889, 10, -4 }, { 9889, 10, -4 }, { 24889, 10, -4 }, { 14889, 10, -4 }, { -14752, 10, -4 }, { -8646, 10, -4 }, { -12631, 10, -4 }, { -27397, 10, -4 }, { -19427, 10, -4 }, { -19427, 10, -4 }, { -27397, 10, -4 }, { -38178, 10, -4 }, { -34193, 10, -4 }, { -37442, 10, -4 }, { 2569, 10, -4 }, { 25258, 10, -4 }, { 2569, 10, -4 }, { 16598, 10, -4 }, { 35516, 10, -4 }, { 43335, 10, -4 }, { 39368, 10, -4 }, { 36089, 10, -4 }, { 3689, 10, -4 }, { 11789, 10, -4 }, { -20952, 10, -4 }, { -14752, 10, -4 }, { -8552, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 14, 14, 15, 16, 17, 18, 19, 20, 22, 22, 23, 25, 26, 27 }, aid2 { 18, 23, 15, 16, 17, 20, 21, 19, 22, 21, 23, 25, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 656, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07B30006400000000000000000000000001200000003C60 8000000000004801F400001E06104000000C0EC1D82632C7C3C0040A840224424070C30990212F 104888980F6E880E6622E5F3DB95302864D011F8E807B0C0C00E80420020040410000084004008 082000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-chloro-N-(4-methoxy-3-piperazin-1-yl-phenyl)-3-methyl-be nzothiophene-2-sulfonamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-chloro-N-[4-methoxy-3-(1-piperazinyl)phenyl]-3-methyl-1- benzothiophene-2-sulfonamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-chloro-N-(4-methoxy-3-piperazin-1-ylphenyl)-3-met hyl-1-benzothiophene-2-sulfonamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-chloro-N-(4-methoxy-3-piperazin-1-ylphenyl)-3-methyl-1-b enzothiophene-2-sulfonamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-chloranyl-N-(4-methoxy-3-piperazin-1-yl-phenyl)-3-methyl -1-benzothiophene-2-sulfonamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-chloro-N-(4-methoxy-3-piperazino-phenyl)-3-methyl-benzot hiophene-2-sulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H22ClN3O3S2/c1-13-16-11-14(21)3-6-19(16)28-20( 13)29(25,26)23-15-4-5-18(27-2)17(12-15)24-9-7-22-8-10-24/h3-6,11-12,22-23H,7-1 0H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LOCQRDBFWSXQQI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 42, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "451.0791116" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H22ClN3O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "452.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(SC2=C1C=C(C=C2)Cl)S(=O)(=O)NC3=CC(=C(C=C3)OC)N4CCNCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(SC2=C1C=C(C=C2)Cl)S(=O)(=O)NC3=CC(=C(C=C3)OC)N4CCNCC4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 107, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "451.0791116" } }, count { heavy-atom 29, 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 } } }