PC-Compounds ::= { { id { id cid 17393542 }, 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 }, element { cl, s, o, o, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 11, 11, 11, 12, 12, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23 }, aid2 { 18, 10, 14, 11, 12, 13, 10, 13, 26, 8, 10, 9, 23, 9, 14, 15, 13, 24, 25, 16, 17, 27, 20, 28, 18, 29, 19, 30, 21, 21, 31, 22, 32, 33, 23, 34, 35 }, order { single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, 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, 35 }, conformers { { x { { 2, 10, 0 }, { 46551, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 62731, 10, -4 }, { 61452, 10, -4 }, { 59641, 10, -4 }, { 65519, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 49641, 10, -4 }, { 75464, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 81342, 10, -4 }, { 3732, 10, -3 }, { 77275, 10, -4 }, { 67329, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 6001, 10, -3 }, { 45997, 10, -4 }, { 77986, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 87508, 10, -4 }, { 3732, 10, -3 }, { 80919, 10, -4 }, { 64808, 10, -4 } }, y { { -50352, 10, -4 }, { 15526, 10, -4 }, { -20352, 10, -4 }, { -352, 10, -4 }, { -352, 10, -4 }, { 15526, 10, -4 }, { 42262, 10, -4 }, { 25036, 10, -4 }, { 33126, 10, -4 }, { 9648, 10, -4 }, { -15352, 10, -4 }, { -30352, 10, -4 }, { -5352, 10, -4 }, { 25036, 10, -4 }, { 32081, 10, -4 }, { -35352, 10, -4 }, { -35352, 10, -4 }, { -45352, 10, -4 }, { -45352, 10, -4 }, { 40171, 10, -4 }, { -50352, 10, -4 }, { 49307, 10, -4 }, { 50352, 10, -4 }, { -21178, 10, -4 }, { -14276, 10, -4 }, { -3452, 10, -4 }, { 30052, 10, -4 }, { 26417, 10, -4 }, { -32252, 10, -4 }, { -32252, 10, -4 }, { -48452, 10, -4 }, { 39523, 10, -4 }, { -56552, 10, -4 }, { 54323, 10, -4 }, { 56016, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 6, 7, 7, 8, 9, 12, 12, 15, 16, 17, 18, 19, 20, 22 }, aid2 { 10, 14, 8, 10, 9, 23, 14, 15, 16, 17, 20, 18, 19, 21, 21, 22, 23 } } } } } }, 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 { 402, 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 '00000371C07B30004400000000000000000000000001600000003C40 0000000000000001F000001E0610000000080EE5D626BD9792C81408AC013577740282F8A9712F 3909D8347E6E988E66E2E5BB9F973828ECD113D8E82790C0000000000001000000000000000200 000000000000000000'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-(3-chlorophenoxy)-N-[4-(2-pyridyl)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 "2-(3-chlorophenoxy)-N-[4-(2-pyridinyl)-2-thiazolyl]acetami de" }, { 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-(3-chlorophenoxy)-N-(4-pyridin-2-yl-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 "2-(3-chlorophenoxy)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)ace tamide" }, { 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-(3-chloranylphenoxy)-N-(4-pyridin-2-yl-1,3-thiazol-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-(3-chlorophenoxy)-N-[4-(2-pyridyl)thiazol-2-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/C16H12ClN3O2S/c17-11-4-3-5-12(8-11)22-9-15(21)20- 16-19-14(10-23-16)13-6-1-2-7-18-13/h1-8,10H,9H2,(H,19,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NJGHNVMFXXBBRE-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 { 34, 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 "345.0338755" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H12ClN3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "345.8" }, { 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=NC(=C1)C2=CSC(=N2)NC(=O)COC3=CC(=CC=C3)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=NC(=C1)C2=CSC(=N2)NC(=O)COC3=CC(=CC=C3)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 { 924, 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 "345.0338755" } }, 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 } } }