PC-Compounds ::= { { id { id cid 3658116 }, 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, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 11, 13, 13, 14, 14, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 22, 23, 23, 23 }, aid2 { 17, 21, 10, 15, 8, 12, 22, 10, 13, 12, 22, 28, 11, 10, 11, 12, 16, 14, 15, 17, 18, 24, 25, 26, 27, 19, 20, 29, 21, 30, 21, 31, 23, 32, 33, 34 }, order { single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, 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 }, { 3732, 10, -3 }, { 3232, 10, -3 }, { 53198, 10, -4 }, { 4095, 10, -3 }, { 45411, 10, -4 }, { 35598, 10, -4 }, { 61288, 10, -4 }, { 48198, 10, -4 }, { 4232, 10, -3 }, { 58198, 10, -4 }, { 45108, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2923, 10, -3 }, { 64076, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 33518, 10, -4 }, { 24008, 10, -4 }, { 23334, 10, -4 }, { 5906, 10, -3 }, { 6772, 10, -3 }, { 69092, 10, -4 }, { 3099, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 25924, 10, -4 }, { 18111, 10, -4 }, { 22092, 10, -4 } }, y { { -16276, 10, -4 }, { -46276, 10, -4 }, { 9112, 10, -4 }, { 32591, 10, -4 }, { 46276, 10, -4 }, { -398, 10, -4 }, { 29803, 10, -4 }, { 26713, 10, -4 }, { 17202, 10, -4 }, { 9112, 10, -4 }, { 17202, 10, -4 }, { 26713, 10, -4 }, { -6276, 10, -4 }, { -16276, 10, -4 }, { -398, 10, -4 }, { 9112, 10, -4 }, { -21276, 10, -4 }, { -21276, 10, -4 }, { -31276, 10, -4 }, { -31276, 10, -4 }, { -36276, 10, -4 }, { 39585, 10, -4 }, { 42675, 10, -4 }, { -2314, 10, -4 }, { 5468, 10, -4 }, { 4096, 10, -4 }, { 12757, 10, -4 }, { 25655, 10, -4 }, { -18176, 10, -4 }, { -34376, 10, -4 }, { -34376, 10, -4 }, { 48572, 10, -4 }, { 44591, 10, -4 }, { 36778, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 6, 6, 8, 9, 9, 13, 14, 14, 17, 18, 19, 20 }, aid2 { 10, 15, 8, 12, 10, 13, 11, 11, 12, 15, 17, 18, 19, 20, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 445, 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 3 }, { 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 '00000371C0733000460000000000000000000000000162C000003000 0000000000000001F000001E06140000000C0A85DE20B28592D81008AD032572560082F0A0652F 38289835346EDB0826BAE1D3D3843588669438E8C9471080800E04000000008100000800000001 020000000000000000'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-[4-[4-(2,4-dichlorophenyl)thiazol-2-yl]-3-methyl-isoxazo l-5-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-[4-[4-(2,4-dichlorophenyl)-2-thiazolyl]-3-methyl-5-isoxa zolyl]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-[4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-me thyl-1,2-oxazol-5-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-[4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methyl-1, 2-oxazol-5-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-[4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methyl-1, 2-oxazol-5-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 "N-[4-[4-(2,4-dichlorophenyl)thiazol-2-yl]-3-methyl-isoxazo l-5-yl]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/C15H11Cl2N3O2S/c1-7-13(14(22-20-7)18-8(2)21)15-19 -12(6-23-15)10-4-3-9(16)5-11(10)17/h3-6H,1-2H3,(H,18,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PQJCEHNZVZCFBB-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 { 39, 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 "366.9949032" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H11Cl2N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "368.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NOC(=C1C2=NC(=CS2)C3=C(C=C(C=C3)Cl)Cl)NC(=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NOC(=C1C2=NC(=CS2)C3=C(C=C(C=C3)Cl)Cl)NC(=O)C" }, { 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 { 963, 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 "366.9949032" } }, count { heavy-atom 23, 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 } } }