PC-Compounds ::= { { id { id cid 1017695 }, 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 }, element { cl, s, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 19, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30, 31 }, aid2 { 23, 12, 18, 20, 11, 20, 34, 12, 19, 21, 30, 31, 8, 30, 31, 10, 11, 15, 12, 13, 14, 16, 32, 16, 33, 35, 36, 37, 38, 20, 22, 23, 19, 24, 25, 22, 26, 39, 27, 28, 41, 29, 42, 27, 40, 43, 29, 44, 45, 46, 47 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, double, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 82619, 10, -4 }, { 46783, 10, -4 }, { 97619, 10, -4 }, { 82619, 10, -4 }, { 46783, 10, -4 }, { 122619, 10, -4 }, { 138007, 10, -4 }, { 138007, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 82619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 97619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 92619, 10, -4 }, { 112619, 10, -4 }, { 107619, 10, -4 }, { 92619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 107619, 10, -4 }, { 97619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 128497, 10, -4 }, { 128497, 10, -4 }, { 64519, 10, -4 }, { 88819, 10, -4 }, { 79519, 10, -4 }, { 57249, 10, -4 }, { 59519, 10, -4 }, { 67988, 10, -4 }, { 80719, 10, -4 }, { 110719, 10, -4 }, { 110719, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 94519, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 126581, 10, -4 }, { 126581, 10, -4 } }, y { { -1799, 10, -3 }, { 24698, 10, -4 }, { 799, 10, -3 }, { -67, 10, -3 }, { 8603, 10, -4 }, { -1799, 10, -3 }, { -2299, 10, -3 }, { -1299, 10, -3 }, { 799, 10, -3 }, { 16651, 10, -4 }, { 799, 10, -3 }, { 16651, 10, -4 }, { 25311, 10, -4 }, { 16651, 10, -4 }, { -67, 10, -3 }, { 25311, 10, -4 }, { -933, 10, -3 }, { 21651, 10, -4 }, { 11651, 10, -4 }, { -67, 10, -3 }, { -1799, 10, -3 }, { -933, 10, -3 }, { -1799, 10, -3 }, { 26651, 10, -4 }, { 6651, 10, -4 }, { -26651, 10, -4 }, { -26651, 10, -4 }, { 21651, 10, -4 }, { 11651, 10, -4 }, { -26081, 10, -4 }, { -99, 10, -2 }, { 3068, 10, -3 }, { 16651, 10, -4 }, { -6039, 10, -4 }, { 243, 10, -3 }, { -6039, 10, -4 }, { -377, 10, -3 }, { 3068, 10, -3 }, { -3961, 10, -4 }, { -3202, 10, -3 }, { 32851, 10, -4 }, { 451, 10, -4 }, { -3202, 10, -3 }, { 24751, 10, -4 }, { 8551, 10, -4 }, { -31977, 10, -4 }, { -4004, 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, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 13, 14, 17, 17, 18, 18, 19, 21, 21, 23, 24, 25, 26, 28 }, aid2 { 12, 18, 12, 19, 30, 31, 8, 30, 31, 10, 11, 13, 14, 16, 16, 22, 23, 19, 24, 25, 22, 26, 27, 28, 29, 27, 29 } } } } } }, 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 { 635, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 4 }, { 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 '00000371E07BA000440000000000000000000000000162C000003060 C000000000005801FC00001E06180000000C0A81DE2437D1B7CC1008AE032573740093F0AB758F B84DD83D3866D88828B2E19F91842108609402E8CDA71C88808E80004040001301000000808000 260200000000000000'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-[3-(1,3-benzothiazol-2-yl)-2-methyl-phenyl]-2-chloro-5-( 1,2,4-triazol-4-yl)benzamide" }, { 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-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-5-(1 ,2,4-triazol-4-yl)benzamide" }, { 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-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chlo ro-5-(1,2,4-triazol-4-yl)benzamide" }, { 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-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-5-(1 ,2,4-triazol-4-yl)benzamide" }, { 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-[3-(1,3-benzothiazol-2-yl)-2-methyl-phenyl]-2-chloranyl- 5-(1,2,4-triazol-4-yl)benzamide" }, { 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-[3-(1,3-benzothiazol-2-yl)-2-methyl-phenyl]-2-chloro-5-( 1,2,4-triazol-4-yl)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H16ClN5OS/c1-14-16(23-28-20-6-2-3-8-21(20)31-2 3)5-4-7-19(14)27-22(30)17-11-15(9-10-18(17)24)29-12-25-26-13-29/h2-13H,1H3,(H, 27,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MCVXWJVUIFUNIG-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 { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "445.0764090" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H16ClN5OS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "445.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C=CC=C1NC(=O)C2=C(C=CC(=C2)N3C=NN=C3)Cl)C4=NC5=CC=CC =C5S4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C=CC=C1NC(=O)C2=C(C=CC(=C2)N3C=NN=C3)Cl)C4=NC5=CC=CC =C5S4" }, { 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 { 101, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "445.0764090" } }, count { heavy-atom 31, 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 } } }