PC-Compounds ::= { { id { id cid 54858725 }, 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, 47, 48 }, 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, c, h, h, 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, 7, 8, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 28, 29, 29, 29 }, aid2 { 27, 9, 13, 20, 23, 19, 9, 14, 12, 19, 36, 8, 9, 30, 31, 10, 11, 15, 32, 16, 33, 15, 16, 14, 17, 18, 34, 35, 21, 37, 22, 38, 20, 39, 40, 22, 41, 42, 25, 26, 25, 27, 29, 43, 28, 44, 28, 45, 46, 47, 48 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, 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, 46, 47, 48 }, conformers { { x { { 127619, 10, -4 }, { 46783, 10, -4 }, { 107619, 10, -4 }, { 97619, 10, -4 }, { 46783, 10, -4 }, { 82619, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 67619, 10, -4 }, { 82619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 92619, 10, -4 }, { 97619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 112619, 10, -4 }, { 112619, 10, -4 }, { 107619, 10, -4 }, { 122619, 10, -4 }, { 122619, 10, -4 }, { 127619, 10, -4 }, { 107619, 10, -4 }, { 68445, 10, -4 }, { 61542, 10, -4 }, { 56419, 10, -4 }, { 80719, 10, -4 }, { 64519, 10, -4 }, { 88819, 10, -4 }, { 79519, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 91793, 10, -4 }, { 98695, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 101419, 10, -4 }, { 125719, 10, -4 }, { 133819, 10, -4 }, { 102249, 10, -4 }, { 104519, 10, -4 }, { 112988, 10, -4 } }, y { { -43971, 10, -4 }, { 42018, 10, -4 }, { -933, 10, -3 }, { 799, 10, -3 }, { 25924, 10, -4 }, { -67, 10, -3 }, { 33971, 10, -4 }, { 25311, 10, -4 }, { 33971, 10, -4 }, { 16651, 10, -4 }, { 25311, 10, -4 }, { 799, 10, -3 }, { 38971, 10, -4 }, { 28971, 10, -4 }, { 799, 10, -3 }, { 16651, 10, -4 }, { 43971, 10, -4 }, { 23971, 10, -4 }, { -67, 10, -3 }, { -933, 10, -3 }, { 38971, 10, -4 }, { 28971, 10, -4 }, { -1799, 10, -3 }, { -35311, 10, -4 }, { -26651, 10, -4 }, { -1799, 10, -3 }, { -35311, 10, -4 }, { -26651, 10, -4 }, { -43971, 10, -4 }, { 36092, 10, -4 }, { 40077, 10, -4 }, { 16651, 10, -4 }, { 3068, 10, -3 }, { 2621, 10, -4 }, { 16651, 10, -4 }, { -6039, 10, -4 }, { 50171, 10, -4 }, { 17771, 10, -4 }, { -11451, 10, -4 }, { -15436, 10, -4 }, { 42071, 10, -4 }, { 25871, 10, -4 }, { -26651, 10, -4 }, { -12621, 10, -4 }, { -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, 8, 8, 10, 11, 12, 12, 13, 13, 14, 17, 18, 21, 23, 23, 24, 24, 26, 27 }, aid2 { 9, 13, 9, 14, 10, 11, 15, 16, 15, 16, 14, 17, 18, 21, 22, 22, 25, 26, 25, 27, 28, 28 } } } } } }, 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 { 543, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 3848983C766E980E26A2E5B39F873828E4D411F8E80790C0900E08200100000101001040020000 020200000000000000'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-ylmethyl)phenyl]-2-(4-chloro-3-me thyl-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-ylmethyl)phenyl]-2-(4-chloro-3-me thylphenoxy)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-ylmethyl)phenyl]-2-(4-chlo ro-3-methylphenoxy)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-ylmethyl)phenyl]-2-(4-chloro-3-me thylphenoxy)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-ylmethyl)phenyl]-2-(4-chloranyl-3 -methyl-phenoxy)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-ylmethyl)phenyl]-2-(4-chloro-3-me thyl-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/C23H19ClN2O2S/c1-15-12-18(10-11-19(15)24)28-14-22 (27)25-17-8-6-16(7-9-17)13-23-26-20-4-2-3-5-21(20)29-23/h2-12H,13-14H2,1H3,(H, 25,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OVCVBEFIANHDDM-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 { 62, 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 "422.0855767" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H19ClN2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "422.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=CC(=C1)OCC(=O)NC2=CC=C(C=C2)CC3=NC4=CC=CC=C4S3)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=CC(=C1)OCC(=O)NC2=CC=C(C=C2)CC3=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 "2021.05.07" }, value fval { 795, 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 "422.0855767" } }, 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 } } }