PC-Compounds ::= { { id { id cid 62905598 }, 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, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 15, 15, 15, 15, 17, 17, 19, 19, 20, 21, 21 }, aid2 { 21, 18, 20, 10, 17, 12, 17, 16, 9, 16, 26, 18, 19, 9, 11, 13, 22, 23, 11, 12, 24, 14, 14, 25, 27, 16, 18, 28, 29, 30, 31, 20, 21, 32, 33, 34 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, 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 { { 2, 10, 0 }, { 50604, 10, -4 }, { 121734, 10, -4 }, { 121734, 10, -4 }, { 6897, 10, -3 }, { 77631, 10, -4 }, { 42514, 10, -4 }, { 94951, 10, -4 }, { 86291, 10, -4 }, { 112272, 10, -4 }, { 103611, 10, -4 }, { 112272, 10, -4 }, { 94951, 10, -4 }, { 103611, 10, -4 }, { 6031, 10, -3 }, { 6897, 10, -3 }, { 12757, 10, -3 }, { 5165, 10, -3 }, { 35823, 10, -4 }, { 40823, 10, -4 }, { 25878, 10, -4 }, { 90276, 10, -4 }, { 82306, 10, -4 }, { 103611, 10, -4 }, { 89582, 10, -4 }, { 77631, 10, -4 }, { 103611, 10, -4 }, { 56325, 10, -4 }, { 64295, 10, -4 }, { 132179, 10, -4 }, { 132179, 10, -4 }, { 38301, 10, -4 }, { 20305, 10, -4 }, { 27587, 10, -4 } }, y { { 14397, 10, -4 }, { 13933, 10, -4 }, { 2035, 10, -4 }, { -1406, 10, -3 }, { 13988, 10, -4 }, { -1012, 10, -4 }, { -8, 10, -3 }, { -1012, 10, -4 }, { 3988, 10, -4 }, { -1012, 10, -4 }, { 3988, 10, -4 }, { -11012, 10, -4 }, { -11012, 10, -4 }, { -16012, 10, -4 }, { -1012, 10, -4 }, { 3988, 10, -4 }, { -6012, 10, -4 }, { 3988, 10, -4 }, { 7352, 10, -4 }, { 16012, 10, -4 }, { 6307, 10, -4 }, { 8737, 10, -4 }, { 8737, 10, -4 }, { 10188, 10, -4 }, { -14112, 10, -4 }, { -7212, 10, -4 }, { -22212, 10, -4 }, { -5762, 10, -4 }, { -5762, 10, -4 }, { -10159, 10, -4 }, { -1865, 10, -4 }, { 21676, 10, -4 }, { 3589, 10, -4 }, { 347, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 7, 7, 8, 8, 10, 10, 12, 13, 19 }, aid2 { 18, 20, 18, 19, 11, 13, 11, 12, 14, 14, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 374, 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 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 "2021.05.07" }, value binary '00000371C07330004400000000000000000000000001624000003000 0000000000004801C000001E06100000000C0FC5DE47B08F92C81408AC032572540082F8A0612A 380888953EAE881D262AA4F11BE4302A64D611AEA807B0D0120E20000100000040004000020000 008000000000000000'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 "N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(chloromethyl)thiazol- 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 "2021.05.07" }, value sval "N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(chloromethyl)-2-thiaz olyl]acetamide" }, { 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 "N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(chloromethyl)- 1,3-thiazol-2-yl]acetamide" }, { 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 "N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(chloromethyl)-1,3-thi azol-2-yl]acetamide" }, { 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 "N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(chloromethyl)-1,3-thi azol-2-yl]ethanamide" }, { 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-[4-(chloromethyl)thiazol-2-yl]-N-piperonyl-acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H13ClN2O3S/c15-5-10-7-21-14(17-10)4-13(18)16-6 -9-1-2-11-12(3-9)20-8-19-11/h1-3,7H,4-6,8H2,(H,16,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ATUDADRUIXDZCE-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 { 19, 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 "324.0335411" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H13ClN2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "324.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1OC2=C(O1)C=C(C=C2)CNC(=O)CC3=NC(=CS3)CCl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1OC2=C(O1)C=C(C=C2)CNC(=O)CC3=NC(=CS3)CCl" }, { 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 { 887, 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 "324.0335411" } }, count { heavy-atom 21, 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 } } }