PC-Compounds ::= { { id { id cid 1088439 }, 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 }, element { cl, s, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19 }, aid2 { 20, 3, 4, 5, 11, 8, 10, 9, 10, 10, 27, 28, 9, 12, 13, 14, 15, 16, 21, 17, 22, 18, 23, 19, 24, 17, 25, 26, 20, 29, 20, 30 }, order { single, double, double, single, single, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { 62316, 10, -4 }, { 49889, 10, -4 }, { 59394, 10, -4 }, { 40384, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 52996, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 46318, 10, -4 }, { 62781, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 49424, 10, -4 }, { 65888, 10, -4 }, { 59209, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 40251, 10, -4 }, { 66922, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 65719, 10, -4 }, { 65719, 10, -4 }, { 45284, 10, -4 }, { 71954, 10, -4 } }, y { { 32787, 10, -4 }, { -5234, 10, -4 }, { -8341, 10, -4 }, { -2128, 10, -4 }, { -14739, 10, -4 }, { -30834, 10, -4 }, { -22787, 10, -4 }, { -17787, 10, -4 }, { -27787, 10, -4 }, { -22787, 10, -4 }, { 4271, 10, -4 }, { -12787, 10, -4 }, { -32787, 10, -4 }, { 11714, 10, -4 }, { 6333, 10, -4 }, { -17787, 10, -4 }, { -27787, 10, -4 }, { 21219, 10, -4 }, { 15838, 10, -4 }, { 23282, 10, -4 }, { -6587, 10, -4 }, { -38987, 10, -4 }, { 10436, 10, -4 }, { 1719, 10, -4 }, { -14687, 10, -4 }, { -30887, 10, -4 }, { -28156, 10, -4 }, { -17417, 10, -4 }, { 25834, 10, -4 }, { 17117, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 8, 8, 9, 11, 11, 12, 13, 14, 15, 16, 18, 19 }, aid2 { 8, 10, 9, 10, 9, 12, 13, 14, 15, 16, 17, 18, 19, 17, 20, 20 } } } } } }, 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 { 445, 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 4 }, { 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 1 }, { 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 2 }, { 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 '00000371C07330004400000000000000000000000001600000003060 0000000000005801F400001C0610400000080A81562031D1B6481002A00124626470C2803D2117 A00998383076988868A2C19B9194200868800248C8271000000000020000000000200004000000 000040000000000000'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 "1-(4-chlorophenyl)sulfonylbenzimidazol-2-amine" }, { 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 "1-(4-chlorophenyl)sulfonyl-2-benzimidazolamine" }, { 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 "1-(4-chlorophenyl)sulfonylbenzimidazol-2-amine" }, { 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 "1-(4-chlorophenyl)sulfonylbenzimidazol-2-amine" }, { 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 "1-(4-chlorophenyl)sulfonylbenzimidazol-2-amine" }, { 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 "[1-(4-chlorophenyl)sulfonylbenzimidazol-2-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C13H10ClN3O2S/c14-9-5-7-10(8-6-9)20(18,19)17-12-4 -2-1-3-11(12)16-13(17)15/h1-8H,(H2,15,16)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WICYGIZRSNWVJD-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 { 35, 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 "307.0182254" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C13H10ClN3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "307.76" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C2C(=C1)N=C(N2S(=O)(=O)C3=CC=C(C=C3)Cl)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C2C(=C1)N=C(N2S(=O)(=O)C3=CC=C(C=C3)Cl)N" }, { 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 { 864, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "307.0182254" } }, count { heavy-atom 20, 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 } } }