PC-Compounds ::= { { id { id cid 646126 }, 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 }, element { cl, s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 18, 19, 19, 20, 20, 20, 21, 21, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 28, 15, 17, 19, 23, 22, 23, 18, 16, 17, 17, 18, 37, 20, 21, 42, 10, 22, 23, 12, 13, 29, 30, 14, 31, 32, 15, 33, 34, 16, 35, 36, 16, 19, 38, 39, 22, 40, 41, 24, 25, 26, 43, 27, 44, 28, 45, 28, 46 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, 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, 46 }, conformers { { x { { 157594, 10, -4 }, { 46783, 10, -4 }, { 82619, 10, -4 }, { 98497, 10, -4 }, { 62619, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 125233, 10, -4 }, { 108007, 10, -4 }, { 98497, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 116097, 10, -4 }, { 133323, 10, -4 }, { 108007, 10, -4 }, { 92619, 10, -4 }, { 142458, 10, -4 }, { 132278, 10, -4 }, { 150549, 10, -4 }, { 140368, 10, -4 }, { 149503, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 65719, 10, -4 }, { 83445, 10, -4 }, { 76542, 10, -4 }, { 119564, 10, -4 }, { 111637, 10, -4 }, { 125881, 10, -4 }, { 143107, 10, -4 }, { 126614, 10, -4 }, { 156213, 10, -4 }, { 13972, 10, -3 } }, y { { 19206, 10, -4 }, { -1843, 10, -4 }, { -11116, 10, -4 }, { -3026, 10, -4 }, { -11116, 10, -4 }, { 14252, 10, -4 }, { 6205, 10, -4 }, { -4305, 10, -4 }, { -16116, 10, -4 }, { -19206, 10, -4 }, { 1205, 10, -4 }, { 11205, 10, -4 }, { -3795, 10, -4 }, { 16205, 10, -4 }, { 1205, 10, -4 }, { 11205, 10, -4 }, { 6205, 10, -4 }, { -2456, 10, -4 }, { -2456, 10, -4 }, { -238, 10, -4 }, { 1572, 10, -4 }, { -6116, 10, -4 }, { -11116, 10, -4 }, { -2495, 10, -4 }, { 11518, 10, -4 }, { 3383, 10, -4 }, { 17396, 10, -4 }, { 13328, 10, -4 }, { 2281, 10, -4 }, { -4621, 10, -4 }, { 17031, 10, -4 }, { 10128, 10, -4 }, { -8545, 10, -4 }, { -8545, 10, -4 }, { 20954, 10, -4 }, { 20954, 10, -4 }, { 11574, 10, -4 }, { -335, 10, -4 }, { 365, 10, -3 }, { 4902, 10, -4 }, { 4069, 10, -4 }, { -10471, 10, -4 }, { -8661, 10, -4 }, { 1404, 10, -3 }, { 861, 10, -4 }, { 23562, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 6, 6, 9, 9, 10, 15, 21, 21, 24, 25, 26, 27 }, aid2 { 15, 17, 22, 23, 16, 17, 10, 22, 23, 16, 24, 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 { 526, 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 8 }, { 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 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 '00000371E07BB000640000000000000000000000000162C000003060 0000000000005801F000001E0618000000080AC5D624B1D192C81448AE012572740092F0A9690F 391B9894B866888A6022E19BB19D2008689902D8C8271000000000004000000000000000800000 000200000000000000'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-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfa nyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)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-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]thio] -N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)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-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfa nyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)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-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfa nyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)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-[[5-[[(4-chlorophenyl)amino]methyl]-1,3,4-oxadiazol-2-yl ]sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)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-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]thio] -N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)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/C18H18ClN5O2S2/c19-11-5-7-12(8-6-11)20-9-16-23-24 -18(26-16)27-10-15(25)22-17-21-13-3-1-2-4-14(13)28-17/h5-8,20H,1-4,9-10H2,(H,2 1,22,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OCCORRHTPMUEFI-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 { 41, 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 "435.0590449" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H18ClN5O2S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "436.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC2=C(C1)N=C(S2)NC(=O)CSC3=NN=C(O3)CNC4=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 "C1CCC2=C(C1)N=C(S2)NC(=O)CSC3=NN=C(O3)CNC4=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 { 147, 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 "435.0590449" } }, count { heavy-atom 28, 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 } } }