PC-Compounds ::= { { id { id cid 9620030 }, 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 { cl, cl, s, o, o, n, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 24, 27, 27, 28, 28, 29, 29, 30, 31, 32, 32, 32 }, aid2 { 23, 25, 14, 24, 27, 28, 26, 11, 12, 14, 8, 11, 14, 10, 26, 45, 31, 13, 15, 16, 17, 18, 19, 33, 20, 34, 21, 35, 22, 36, 23, 37, 23, 38, 25, 39, 25, 40, 26, 41, 42, 29, 31, 30, 32, 30, 43, 44, 46, 47, 48, 49 }, order { single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop -1, lbottom 9, right 31, rtop 27, rbottom 46, parity same, type planar } }, 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 { { 114118, 10, -4 }, { 16025, 10, -3 }, { 96517, 10, -4 }, { 37601, 10, -4 }, { 77496, 10, -4 }, { 114118, 10, -4 }, { 119118, 10, -4 }, { 109118, 10, -4 }, { 72144, 10, -4 }, { 62633, 10, -4 }, { 122208, 10, -4 }, { 114118, 10, -4 }, { 131718, 10, -4 }, { 106028, 10, -4 }, { 122778, 10, -4 }, { 105457, 10, -4 }, { 13915, 10, -3 }, { 133798, 10, -4 }, { 122778, 10, -4 }, { 105457, 10, -4 }, { 14866, 10, -3 }, { 143308, 10, -4 }, { 114118, 10, -4 }, { 89086, 10, -4 }, { 15074, 10, -3 }, { 79575, 10, -4 }, { 45691, 10, -4 }, { 29511, 10, -4 }, { 42601, 10, -4 }, { 32601, 10, -4 }, { 55202, 10, -4 }, { 2, 10, 0 }, { 128147, 10, -4 }, { 100088, 10, -4 }, { 137861, 10, -4 }, { 12919, 10, -3 }, { 128147, 10, -4 }, { 100088, 10, -4 }, { 153268, 10, -4 }, { 144597, 10, -4 }, { 93971, 10, -4 }, { 86175, 10, -4 }, { 46245, 10, -4 }, { 28956, 10, -4 }, { 73432, 10, -4 }, { 5649, 10, -3 }, { 21916, 10, -4 }, { 14103, 10, -4 }, { 18084, 10, -4 } }, y { { -31373, 10, -4 }, { 2144, 10, -4 }, { 11415, 10, -4 }, { 28096, 10, -4 }, { 5234, 10, -4 }, { 8627, 10, -4 }, { 24016, 10, -4 }, { 24016, 10, -4 }, { 21707, 10, -4 }, { 18617, 10, -4 }, { 14505, 10, -4 }, { -1373, 10, -4 }, { 11415, 10, -4 }, { 14505, 10, -4 }, { -6373, 10, -4 }, { -6373, 10, -4 }, { 18106, 10, -4 }, { 1633, 10, -4 }, { -16373, 10, -4 }, { -16373, 10, -4 }, { 15016, 10, -4 }, { -1457, 10, -4 }, { -21373, 10, -4 }, { 18106, 10, -4 }, { 5234, 10, -4 }, { 15016, 10, -4 }, { 22218, 10, -4 }, { 22218, 10, -4 }, { 12708, 10, -4 }, { 12708, 10, -4 }, { 25308, 10, -4 }, { 25308, 10, -4 }, { -3273, 10, -4 }, { -3273, 10, -4 }, { 24171, 10, -4 }, { -2515, 10, -4 }, { -19473, 10, -4 }, { -19473, 10, -4 }, { 19164, 10, -4 }, { -7521, 10, -4 }, { 21923, 10, -4 }, { 2358, 10, -3 }, { 7692, 10, -4 }, { 7692, 10, -4 }, { 27772, 10, -4 }, { 31373, 10, -4 }, { 31205, 10, -4 }, { 27224, 10, -4 }, { 19412, 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 { 4, 4, 6, 6, 7, 7, 8, 12, 12, 13, 13, 15, 16, 17, 18, 19, 20, 21, 22, 27, 28, 29 }, aid2 { 27, 28, 11, 14, 8, 11, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 23, 25, 25, 29, 30, 30 } } } } } }, 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 { 644, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 7 }, { 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 '00000371E07BB0004600000000000000000000000001624000003060 0000000000000001F400001E06180000000C0EC5DB24B3D4876E1448AA02B773740492D82B6527 B01F8821266ED88C2EB2C5BF9B863928E4D813C8E9A79880000E04004000000000000800800000 000000000000000000'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 "2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N -[(E)-(5-methyl-2-furyl)methyleneamino]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 "2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]thio]-N-[(E )-(5-methyl-2-furanyl)methylideneamino]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 "2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-< I>N-[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide" }, { 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 "2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N -[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide" }, { 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 "2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N -[(E)-(5-methylfuran-2-yl)methylideneamino]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 "2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]thio]-N-[(E )-(5-methyl-2-furyl)methyleneamino]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/C22H17Cl2N5O2S/c1-14-2-11-19(31-14)12-25-26-20(30 )13-32-22-28-27-21(15-3-5-16(23)6-4-15)29(22)18-9-7-17(24)8-10-18/h2-12H,13H2, 1H3,(H,26,30)/b25-12+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BZEXZDAMPSURBV-BRJLIKDPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 56, 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 "485.0480014" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H17Cl2N5O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "486.4" }, { 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(O1)C=NNC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC=C(C =C4)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(O1)/C=N/NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC=C (C=C4)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 { 111, 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 "485.0480014" } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }