PC-Compounds ::= { { id { id cid 25533942 }, 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 }, element { cl, s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 26, 26, 26 }, aid2 { 19, 13, 17, 12, 24, 10, 26, 27, 14, 17, 27, 40, 41, 25, 11, 15, 16, 11, 12, 28, 19, 14, 20, 21, 19, 29, 18, 30, 18, 25, 22, 31, 23, 32, 23, 33, 34, 27, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, triple, double, single, single, single, double, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 16, ltop 9, lbottom 30, right 18, rtop 25, rbottom 17, parity opposite, 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 }, conformers { { x { { 97619, 10, -4 }, { 46783, 10, -4 }, { 107619, 10, -4 }, { 97619, 10, -4 }, { 127619, 10, -4 }, { 46783, 10, -4 }, { 127619, 10, -4 }, { 72619, 10, -4 }, { 77619, 10, -4 }, { 92619, 10, -4 }, { 82619, 10, -4 }, { 97619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 82619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 92619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 112619, 10, -4 }, { 67619, 10, -4 }, { 92619, 10, -4 }, { 122619, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 64519, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 106793, 10, -4 }, { 113695, 10, -4 }, { 87249, 10, -4 }, { 89519, 10, -4 }, { 97988, 10, -4 }, { 133819, 10, -4 }, { 124519, 10, -4 } }, y { { 1732, 10, -3 }, { 16708, 10, -4 }, { -0, 10, 0 }, { -1732, 10, -3 }, { -0, 10, 0 }, { 613, 10, -4 }, { -1732, 10, -3 }, { 25981, 10, -4 }, { -0, 10, 0 }, { -866, 10, -3 }, { -866, 10, -3 }, { -0, 10, 0 }, { 1366, 10, -3 }, { 366, 10, -3 }, { 866, 10, -3 }, { 0, 10, 0 }, { 866, 10, -3 }, { 866, 10, -3 }, { 866, 10, -3 }, { 1866, 10, -3 }, { -134, 10, -3 }, { 1366, 10, -3 }, { 366, 10, -3 }, { -866, 10, -3 }, { 1732, 10, -3 }, { -25981, 10, -4 }, { -866, 10, -3 }, { -1403, 10, -3 }, { 1403, 10, -3 }, { -5369, 10, -4 }, { 2486, 10, -3 }, { -754, 10, -3 }, { 1676, 10, -3 }, { 56, 10, -3 }, { -10781, 10, -4 }, { -14766, 10, -4 }, { -22881, 10, -4 }, { -3135, 10, -3 }, { -29081, 10, -4 }, { -1732, 10, -3 }, { -2269, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 6, 9, 9, 10, 10, 12, 13, 13, 14, 15, 20, 21, 22 }, aid2 { 13, 17, 14, 17, 11, 15, 11, 12, 19, 14, 20, 21, 19, 22, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 623, 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 6 }, { 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 '00000371C07B30004400000000000000000000000001600000003060 0000000000005801F400001E06100000000C0EA1DE2232C7B2481408BC0725725402A3F8A0612F 7848983C76EF980FA6A3E5B39F87382AE4D011EAE80790C0100E20000121000049004000024200 009200000000000000'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 "2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-chlor o-6-methoxy-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 "2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-chlo ro-6-methoxyphenoxy]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 "2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl] -2-chloro-6-methoxyphenoxy]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 "2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-chlo ro-6-methoxyphenoxy]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 "2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-ethenyl]-2-chl oranyl-6-methoxy-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 "2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-chlor o-6-methoxy-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/C19H14ClN3O3S/c1-25-15-8-11(7-13(20)18(15)26-10-1 7(22)24)6-12(9-21)19-23-14-4-2-3-5-16(14)27-19/h2-8H,10H2,1H3,(H2,22,24)/b12-6+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YTNUATKEJQRVIG-WUXMJOGZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 37, 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 "399.0444402" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H14ClN3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "399.9" }, { 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)C=C(C#N)C2=NC3=CC=CC=C3S2)Cl)OCC(=O)N" }, { 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)/C=C(\C#N)/C2=NC3=CC=CC=C3S2)Cl)OCC(=O)N" }, { 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 { 127, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "399.0444402" } }, count { heavy-atom 27, 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 } } }