PC-Compounds ::= { { id { id cid 4683236 }, 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 }, element { cl, cl, s, o, n, n, n, n, c, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 21, 22, 22, 22, 23, 23, 23, 25, 26, 27, 27, 28, 29 }, aid2 { 26, 28, 12, 22, 24, 9, 10, 12, 11, 12, 24, 25, 43, 25, 29, 11, 13, 14, 15, 16, 18, 30, 19, 31, 20, 32, 21, 33, 19, 20, 23, 21, 34, 35, 36, 37, 24, 38, 39, 40, 41, 42, 26, 27, 28, 44, 29, 45 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 92619, 10, -4 }, { 122619, 10, -4 }, { 62619, 10, -4 }, { 82619, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 82619, 10, -4 }, { 97619, 10, -4 }, { 3732, 10, -3 }, { 49889, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 2866, 10, -3 }, { 59674, 10, -4 }, { 43211, 10, -4 }, { 2866, 10, -3 }, { 56103, 10, -4 }, { 2, 10, 0 }, { 62781, 10, -4 }, { 46318, 10, -4 }, { 2, 10, 0 }, { 67619, 10, -4 }, { 59209, 10, -4 }, { 77619, 10, -4 }, { 92619, 10, -4 }, { 97619, 10, -4 }, { 107619, 10, -4 }, { 112619, 10, -4 }, { 107619, 10, -4 }, { 2866, 10, -3 }, { 63815, 10, -4 }, { 37144, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 68848, 10, -4 }, { 42177, 10, -4 }, { 14631, 10, -4 }, { 61793, 10, -4 }, { 68695, 10, -4 }, { 65102, 10, -4 }, { 61135, 10, -4 }, { 53316, 10, -4 }, { 79519, 10, -4 }, { 110719, 10, -4 }, { 110719, 10, -4 } }, y { { -40355, 10, -4 }, { -23034, 10, -4 }, { -5714, 10, -4 }, { -5714, 10, -4 }, { 2334, 10, -4 }, { -13761, 10, -4 }, { -23034, 10, -4 }, { -14374, 10, -4 }, { -714, 10, -4 }, { 11839, 10, -4 }, { -10714, 10, -4 }, { -5714, 10, -4 }, { 4286, 10, -4 }, { 13901, 10, -4 }, { 19282, 10, -4 }, { -15714, 10, -4 }, { 30849, 10, -4 }, { -714, 10, -4 }, { 23406, 10, -4 }, { 28787, 10, -4 }, { -10714, 10, -4 }, { -14374, 10, -4 }, { 40355, 10, -4 }, { -14374, 10, -4 }, { -23034, 10, -4 }, { -31694, 10, -4 }, { -31694, 10, -4 }, { -23034, 10, -4 }, { -14374, 10, -4 }, { 10486, 10, -4 }, { 9286, 10, -4 }, { 18003, 10, -4 }, { -21914, 10, -4 }, { 2386, 10, -4 }, { 24685, 10, -4 }, { 33402, 10, -4 }, { -13814, 10, -4 }, { -16494, 10, -4 }, { -2048, 10, -3 }, { 38428, 10, -4 }, { 46248, 10, -4 }, { 42281, 10, -4 }, { -28403, 10, -4 }, { -37064, 10, -4 }, { -9004, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 8, 8, 9, 9, 10, 10, 11, 13, 14, 15, 16, 17, 17, 18, 25, 26, 27, 28 }, aid2 { 9, 12, 11, 12, 25, 29, 11, 13, 14, 15, 16, 18, 19, 20, 21, 19, 20, 21, 26, 27, 28, 29 } } } } } }, 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 { 563, 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 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 '00000371E07BA0004600000000000000000000000001600000003C60 8000000000005801FC00001E06100000000C0AC5DE24BFF0B7CC1008A8033777740082D02D7117 B009D8203876988868E2C19B91D42008689502C8C8271080000E08000000000000201000000000 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 "N-(3,5-dichloro-2-pyridyl)-2-[1-(p-tolyl)benzimidazol-2-yl ]sulfanyl-acetamide" }, { 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 "N-(3,5-dichloro-2-pyridinyl)-2-[[1-(4-methylphenyl)-2-benz imidazolyl]thio]acetamide" }, { 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 "N-(3,5-dichloropyridin-2-yl)-2-[1-(4-methylphenyl)b enzimidazol-2-yl]sulfanylacetamide" }, { 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 "N-(3,5-dichloropyridin-2-yl)-2-[1-(4-methylphenyl)benzimid azol-2-yl]sulfanylacetamide" }, { 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 "N-[3,5-bis(chloranyl)pyridin-2-yl]-2-[1-(4-methylphenyl)be nzimidazol-2-yl]sulfanyl-ethanamide" }, { 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 "N-(3,5-dichloro-2-pyridyl)-2-[[1-(p-tolyl)benzimidazol-2-y l]thio]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H16Cl2N4OS/c1-13-6-8-15(9-7-13)27-18-5-3-2-4-1 7(18)25-21(27)29-12-19(28)26-20-16(23)10-14(22)11-24-20/h2-11H,12H2,1H3,(H,24, 26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YULXOLBQMJTMLE-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 { 57, 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 "442.0421877" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H16Cl2N4OS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "443.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)N2C3=CC=CC=C3N=C2SCC(=O)NC4=C(C=C(C=N4)Cl)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)N2C3=CC=CC=C3N=C2SCC(=O)NC4=C(C=C(C=N4)Cl)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 851, 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 "442.0421877" } }, 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 } } }