PC-Compounds ::= { { id { id cid 1215957 }, 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 }, element { cl, s, 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, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 10, 11, 11, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28 }, aid2 { 14, 8, 11, 19, 22, 18, 8, 12, 9, 18, 32, 8, 10, 13, 10, 14, 29, 12, 16, 17, 15, 30, 15, 31, 20, 33, 21, 34, 19, 35, 36, 21, 37, 38, 24, 25, 26, 27, 28, 26, 39, 27, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 92619, 10, -4 }, { 46783, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 46783, 10, -4 }, { 82619, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 67619, 10, -4 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 77619, 10, -4 }, { 92619, 10, -4 }, { 82619, 10, -4 }, { 97619, 10, -4 }, { 97619, 10, -4 }, { 64519, 10, -4 }, { 64519, 10, -4 }, { 80719, 10, -4 }, { 88819, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 87368, 10, -4 }, { 87368, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 71419, 10, -4 }, { 95719, 10, -4 }, { 79519, 10, -4 }, { 103819, 10, -4 }, { 102988, 10, -4 }, { 100719, 10, -4 }, { 92249, 10, -4 } }, y { { -33971, 10, -4 }, { -25924, 10, -4 }, { 933, 10, -3 }, { -799, 10, -3 }, { -42018, 10, -4 }, { -16651, 10, -4 }, { -33971, 10, -4 }, { -33971, 10, -4 }, { -25311, 10, -4 }, { -25311, 10, -4 }, { -28971, 10, -4 }, { -38971, 10, -4 }, { -42631, 10, -4 }, { -33971, 10, -4 }, { -42631, 10, -4 }, { -23971, 10, -4 }, { -43971, 10, -4 }, { -799, 10, -3 }, { 67, 10, -3 }, { -28971, 10, -4 }, { -38971, 10, -4 }, { 1799, 10, -3 }, { 35311, 10, -4 }, { 26651, 10, -4 }, { 1799, 10, -3 }, { 35311, 10, -4 }, { 26651, 10, -4 }, { 43971, 10, -4 }, { -19942, 10, -4 }, { -48001, 10, -4 }, { -48001, 10, -4 }, { -16651, 10, -4 }, { -17771, 10, -4 }, { -50171, 10, -4 }, { -3315, 10, -4 }, { 4655, 10, -4 }, { -25871, 10, -4 }, { -42071, 10, -4 }, { 26651, 10, -4 }, { 12621, 10, -4 }, { 4068, 10, -3 }, { 26651, 10, -4 }, { 40871, 10, -4 }, { 4934, 10, -3 }, { 47071, 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, 5, 5, 7, 7, 9, 9, 11, 11, 12, 13, 14, 16, 17, 20, 22, 22, 23, 23, 24, 25 }, aid2 { 8, 11, 8, 12, 10, 13, 10, 14, 12, 16, 17, 15, 15, 20, 21, 21, 24, 25, 26, 27, 26, 27 } } } } } }, 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 { 529, 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 4 }, { 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 1 }, { 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 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 "2021.10.14" }, value binary '00000371E07B30004400000000000000000000000001600000003060 C000000000005801F400001E06100000000C0EA1DE2232C7B2C81408AC032572540283F8A0612F 3848983C766E980E26A2E5B39FC73828E4D411F8E80790C0000E24000040000001104800008000 000220000000000000'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 "N-[5-(1,3-benzothiazol-2-yl)-2-chloro-phenyl]-2-(4-methylp henoxy)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 "N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-(4-methylph enoxy)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 "N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-(4-m ethylphenoxy)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 "N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-(4-methylph enoxy)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 "N-[5-(1,3-benzothiazol-2-yl)-2-chloranyl-phenyl]-2-(4-meth ylphenoxy)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 "N-[5-(1,3-benzothiazol-2-yl)-2-chloro-phenyl]-2-(4-methylp henoxy)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/C22H17ClN2O2S/c1-14-6-9-16(10-7-14)27-13-21(26)24 -19-12-15(8-11-17(19)23)22-25-18-4-2-3-5-20(18)28-22/h2-12H,13H2,1H3,(H,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KKVHPWOHUYDXCE-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 { 59, 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 "408.0699267" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H17ClN2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "408.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)OCC(=O)NC2=C(C=CC(=C2)C3=NC4=CC=CC=C4S3)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)OCC(=O)NC2=C(C=CC(=C2)C3=NC4=CC=CC=C4S3)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 { 795, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "408.0699267" } }, 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 3 } } }