PC-Compounds ::= { { id { id cid 25251402 }, 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, s, o, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 5, 5, 8, 8, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 31 }, aid2 { 15, 4, 6, 7, 16, 18, 20, 11, 12, 31, 19, 20, 32, 13, 14, 17, 12, 15, 13, 33, 15, 34, 22, 23, 21, 35, 19, 24, 25, 21, 32, 26, 36, 27, 37, 28, 38, 29, 39, 30, 40, 30, 41, 29, 42, 43, 44, 45, 46, 47 }, order { single, single, double, double, single, single, single, single, single, single, single, double, triple, double, single, single, double, single, single, single, double, single, double, single, double, single, single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 10, lbottom 35, right 21, rtop 20, rbottom 32, parity same, type planar } }, 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 { { 37619, 10, -4 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 47619, 10, -4 }, { 67619, 10, -4 }, { 43958, 10, -4 }, { 61279, 10, -4 }, { 46783, 10, -4 }, { 72619, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 47619, 10, -4 }, { 57619, 10, -4 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 72619, 10, -4 }, { 57619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 73819, 10, -4 }, { 49519, 10, -4 }, { 73819, 10, -4 }, { 70719, 10, -4 }, { 46419, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 78819, 10, -4 }, { 54519, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 70719, 10, -4 }, { 77619, 10, -4 }, { 83819, 10, -4 }, { 77619, 10, -4 } }, y { { 433, 10, -3 }, { -21651, 10, -4 }, { 38358, 10, -4 }, { -1299, 10, -3 }, { -1299, 10, -3 }, { -26651, 10, -4 }, { -16651, 10, -4 }, { 22264, 10, -4 }, { 47631, 10, -4 }, { 1299, 10, -3 }, { -433, 10, -3 }, { -433, 10, -3 }, { 433, 10, -3 }, { 1299, 10, -3 }, { 433, 10, -3 }, { -30311, 10, -4 }, { 21651, 10, -4 }, { 35311, 10, -4 }, { 25311, 10, -4 }, { 30311, 10, -4 }, { 30311, 10, -4 }, { -30311, 10, -4 }, { -38971, 10, -4 }, { 40311, 10, -4 }, { 20311, 10, -4 }, { -38971, 10, -4 }, { -47631, 10, -4 }, { 35311, 10, -4 }, { 25311, 10, -4 }, { -47631, 10, -4 }, { -1299, 10, -3 }, { 38971, 10, -4 }, { 433, 10, -3 }, { 1836, 10, -3 }, { 21651, 10, -4 }, { -24942, 10, -4 }, { -38971, 10, -4 }, { 46511, 10, -4 }, { 14111, 10, -4 }, { -38971, 10, -4 }, { -53001, 10, -4 }, { 38411, 10, -4 }, { 22211, 10, -4 }, { -53001, 10, -4 }, { -1919, 10, -3 }, { -1299, 10, -3 }, { -679, 10, -3 } }, 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 { 3, 3, 8, 8, 10, 10, 11, 11, 12, 14, 16, 16, 18, 18, 19, 22, 23, 24, 25, 26, 27, 28 }, aid2 { 18, 20, 19, 20, 13, 14, 12, 15, 13, 15, 22, 23, 19, 24, 25, 26, 27, 28, 29, 30, 30, 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 { 831, 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 7 }, { 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 0 }, { 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 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 "2021.10.14" }, value binary '00000371C07B38006400000000000000000000000001600000003060 C000000000005801F400001E06000000000C0E81DE2232C7B208140AB40724624470E3F8E0612F 7848983C36EF980DA6A2E5B39B84302A64C011EAE80790C0100E20000121000049004000024200 009200000000000000'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 "[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-chloro- 6-methoxy-phenyl] benzenesulfonate" }, { 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 "benzenesulfonic acid [4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-chloro-6-methoxyphenyl] ester" }, { 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 "[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2 -chloro-6-methoxyphenyl] benzenesulfonate" }, { 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 "[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-chloro -6-methoxyphenyl] benzenesulfonate" }, { 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 "[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-ethenyl]-2-chlor anyl-6-methoxy-phenyl] benzenesulfonate" }, { 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 "benzenesulfonic acid [4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-chloro-6-methoxy-phenyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H15ClN2O4S2/c1-29-20-13-15(11-16(14-25)23-26-1 9-9-5-6-10-21(19)31-23)12-18(24)22(20)30-32(27,28)17-7-3-2-4-8-17/h2-13H,1H3/b 16-11-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AIJRACGTFZZTHW-WJDWOHSUSA-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 "482.0161770" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H15ClN2O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "483.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C(=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)Cl)OS(=O)(=O)C4 =CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C(=CC(=C1)/C=C(/C#N)\C2=NC3=CC=CC=C3S2)Cl)OS(=O)(=O )C4=CC=CC=C4" }, { 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 { 126, 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 "482.0161770" } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }