PC-Compounds ::= { { id { id cid 1116759 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 20, 21, 21, 22, 22, 23, 23 }, aid2 { 20, 24, 12, 19, 18, 19, 9, 10, 25, 10, 11, 8, 18, 19, 11, 13, 12, 14, 26, 27, 15, 28, 16, 29, 16, 30, 31, 18, 20, 21, 22, 23, 32, 24, 33, 24, 34 }, order { single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 111278, 10, -4 }, { 125368, 10, -4 }, { 67619, 10, -4 }, { 83497, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 93007, 10, -4 }, { 83497, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 101097, 10, -4 }, { 93007, 10, -4 }, { 77619, 10, -4 }, { 110233, 10, -4 }, { 100052, 10, -4 }, { 118323, 10, -4 }, { 108142, 10, -4 }, { 117278, 10, -4 }, { 48709, 10, -4 }, { 68445, 10, -4 }, { 61542, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 94388, 10, -4 }, { 123987, 10, -4 }, { 107494, 10, -4 } }, y { { -13345, 10, -4 }, { 18301, 10, -4 }, { -10211, 10, -4 }, { -212, 10, -3 }, { 6497, 10, -4 }, { -9598, 10, -4 }, { -15211, 10, -4 }, { -18301, 10, -4 }, { 345, 10, -3 }, { -155, 10, -3 }, { -655, 10, -3 }, { -155, 10, -3 }, { 845, 10, -3 }, { -1155, 10, -3 }, { 345, 10, -3 }, { -655, 10, -3 }, { 667, 10, -4 }, { -5211, 10, -4 }, { -10211, 10, -4 }, { -34, 10, -2 }, { 10612, 10, -4 }, { 2478, 10, -4 }, { 1649, 10, -3 }, { 12423, 10, -4 }, { 1239, 10, -3 }, { 57, 10, -3 }, { 4555, 10, -4 }, { 1465, 10, -3 }, { -1775, 10, -3 }, { 655, 10, -3 }, { -965, 10, -3 }, { 13134, 10, -4 }, { -44, 10, -4 }, { 22656, 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 }, aid1 { 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 11, 13, 14, 15, 17, 17, 20, 21, 22, 23 }, aid2 { 18, 19, 9, 10, 10, 11, 8, 18, 19, 11, 13, 14, 15, 16, 16, 20, 21, 22, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 435, 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 5 }, { 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 4 }, { 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 '00000371C07BA000460000000000000000000000000162C000003060 0000000000005801FC00001E06180000000C0A85DF20B1D0B6C99448AA032772740092802DED17 B01B9921307ED8886EB2C1BF999C31086CD803C8EDA798C8208E04000000008100200800000001 020040000000000000'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 "2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-(2,4-dichlorophen yl)-1,3,4-oxadiazole" }, { 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 "2-(1H-benzimidazol-2-ylmethylthio)-5-(2,4-dichlorophenyl)- 1,3,4-oxadiazole" }, { 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 "2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-(2,4-dichl orophenyl)-1,3,4-oxadiazole" }, { 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 "2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-(2,4-dichlorophen yl)-1,3,4-oxadiazole" }, { 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 "2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-(2,4-dichlorophen yl)-1,3,4-oxadiazole" }, { 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 "2-(1H-benzimidazol-2-ylmethylthio)-5-(2,4-dichlorophenyl)- 1,3,4-oxadiazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H10Cl2N4OS/c17-9-5-6-10(11(18)7-9)15-21-22-16( 23-15)24-8-14-19-12-3-1-2-4-13(12)20-14/h1-7H,8H2,(H,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QEUPBOMAOJHTEO-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 { 46, 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 "375.9952375" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H10Cl2N4OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "377.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C1)NC(=N2)CSC3=NN=C(O3)C4=C(C=C(C=C4)Cl)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C1)NC(=N2)CSC3=NN=C(O3)C4=C(C=C(C=C4)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 "2021.05.07" }, value fval { 929, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "375.9952375" } }, count { heavy-atom 24, 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 } } }