PC-Compounds ::= { { id { id cid 54613630 }, 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, o, o, o, 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, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 11, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 29, 9, 14, 11, 24, 22, 23, 19, 9, 15, 10, 19, 33, 9, 12, 13, 11, 16, 12, 30, 16, 31, 15, 17, 18, 32, 20, 34, 21, 35, 22, 21, 36, 37, 38, 39, 25, 26, 40, 41, 42, 27, 43, 28, 44, 29, 45, 29, 46 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, 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 { { 152619, 10, -4 }, { 46783, 10, -4 }, { 82619, 10, -4 }, { 112619, 10, -4 }, { 92619, 10, -4 }, { 46783, 10, -4 }, { 92619, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 77619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 97619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 107619, 10, -4 }, { 122619, 10, -4 }, { 77619, 10, -4 }, { 127619, 10, -4 }, { 127619, 10, -4 }, { 137619, 10, -4 }, { 137619, 10, -4 }, { 142619, 10, -4 }, { 64519, 10, -4 }, { 64519, 10, -4 }, { 80719, 10, -4 }, { 95719, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 113445, 10, -4 }, { 106542, 10, -4 }, { 82988, 10, -4 }, { 74519, 10, -4 }, { 72249, 10, -4 }, { 124519, 10, -4 }, { 124519, 10, -4 }, { 140719, 10, -4 }, { 140719, 10, -4 } }, y { { -1732, 10, -3 }, { 8047, 10, -4 }, { 1732, 10, -3 }, { -1732, 10, -3 }, { -1732, 10, -3 }, { -8047, 10, -4 }, { -0, 10, 0 }, { -0, 10, 0 }, { -0, 10, 0 }, { -0, 10, 0 }, { 866, 10, -3 }, { 866, 10, -3 }, { -866, 10, -3 }, { 5, 10, -1 }, { -5, 10, -1 }, { -866, 10, -3 }, { 1, 10, 0 }, { -1, 10, 0 }, { -866, 10, -3 }, { 5, 10, -1 }, { -5, 10, -1 }, { -866, 10, -3 }, { -1732, 10, -3 }, { 25981, 10, -4 }, { -25981, 10, -4 }, { -866, 10, -3 }, { -25981, 10, -4 }, { -866, 10, -3 }, { -1732, 10, -3 }, { 1403, 10, -3 }, { -1403, 10, -3 }, { -1403, 10, -3 }, { 5369, 10, -4 }, { 162, 10, -2 }, { -162, 10, -2 }, { 81, 10, -2 }, { -81, 10, -2 }, { -654, 10, -3 }, { -2554, 10, -4 }, { 29081, 10, -4 }, { 3135, 10, -3 }, { 22881, 10, -4 }, { -3135, 10, -3 }, { -3291, 10, -4 }, { -3135, 10, -3 }, { -3291, 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 { 2, 2, 6, 6, 8, 8, 10, 10, 11, 13, 14, 14, 15, 17, 18, 20, 23, 23, 25, 26, 27, 28 }, aid2 { 9, 14, 9, 15, 12, 13, 11, 16, 12, 16, 15, 17, 18, 20, 21, 21, 25, 26, 27, 28, 29, 29 } } } } } }, 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 { 546, 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 6 }, { 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 '00000371E07B30004400000000000000000000000001600000003060 C000000000005801F400001E06100000000C0EA1DE2232C7B2C81408AC032572540283F8A0612F 3848983C776E980E26A2E5B39F873828E4D411F8E807B0C0100E08200100000011001040020000 002200000000000000'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-(1,3-benzothiazol-2-yl)-2-methoxy-phenyl]-2-(4-chloro phenoxy)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-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-2-(4-chlorop henoxy)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-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-2-(4- chlorophenoxy)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-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-2-(4-chlorop henoxy)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-(1,3-benzothiazol-2-yl)-2-methoxy-phenyl]-2-(4-chlora nylphenoxy)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-(1,3-benzothiazol-2-yl)-2-methoxy-phenyl]-2-(4-chloro phenoxy)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/C22H17ClN2O3S/c1-27-19-12-14(22-25-18-4-2-3-5-20( 18)29-22)6-11-17(19)24-21(26)13-28-16-9-7-15(23)8-10-16/h2-12H,13H2,1H3,(H,24, 26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YAIBRAHRRPSSJE-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 { 55, 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 "424.0648413" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H17ClN2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "424.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=CC(=C1)C2=NC3=CC=CC=C3S2)NC(=O)COC4=CC=C(C=C4)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=CC(=C1)C2=NC3=CC=CC=C3S2)NC(=O)COC4=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 "2021.05.07" }, 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 "424.0648413" } }, count { heavy-atom 29, 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 } } }