PC-Compounds ::= { { id { id cid 24415312 }, 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, 49, 50, 51 }, 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, c, c, c, c, c, c, 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, 4, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19, 20, 20, 20, 21, 21, 22, 22, 24, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 32, 32, 32, 33 }, aid2 { 27, 14, 18, 10, 20, 11, 32, 23, 15, 18, 23, 26, 44, 31, 12, 13, 16, 11, 17, 12, 34, 17, 35, 15, 21, 22, 19, 36, 37, 19, 31, 23, 38, 39, 24, 40, 25, 41, 25, 42, 43, 27, 28, 29, 30, 45, 33, 46, 33, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, triple, double, single, single, double, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 16, ltop 9, lbottom 36, right 19, rtop 31, rbottom 18, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 137619, 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 }, { 97619, 10, -4 }, { 92619, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 67619, 10, -4 }, { 92619, 10, -4 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 112619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 122619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 137619, 10, -4 }, { 142619, 10, -4 }, { 142619, 10, -4 }, { 152619, 10, -4 }, { 152619, 10, -4 }, { 67619, 10, -4 }, { 92619, 10, -4 }, { 157619, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 64519, 10, -4 }, { 95719, 10, -4 }, { 113695, 10, -4 }, { 106793, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 124519, 10, -4 }, { 139519, 10, -4 }, { 155719, 10, -4 }, { 155719, 10, -4 }, { 87249, 10, -4 }, { 89519, 10, -4 }, { 97988, 10, -4 }, { 163819, 10, -4 } }, y { { 30311, 10, -4 }, { 12377, 10, -4 }, { -433, 10, -3 }, { -21651, 10, -4 }, { -433, 10, -3 }, { -3717, 10, -4 }, { 1299, 10, -3 }, { 21651, 10, -4 }, { -433, 10, -3 }, { -433, 10, -3 }, { -1299, 10, -3 }, { -1299, 10, -3 }, { 433, 10, -3 }, { 933, 10, -3 }, { -67, 10, -3 }, { -433, 10, -3 }, { 433, 10, -3 }, { 433, 10, -3 }, { 433, 10, -3 }, { 433, 10, -3 }, { 1433, 10, -3 }, { -567, 10, -3 }, { 433, 10, -3 }, { 933, 10, -3 }, { -67, 10, -3 }, { 1299, 10, -3 }, { 21651, 10, -4 }, { 433, 10, -3 }, { 21651, 10, -4 }, { 433, 10, -3 }, { 1299, 10, -3 }, { -30311, 10, -4 }, { 1299, 10, -3 }, { -1836, 10, -3 }, { 9699, 10, -4 }, { -9699, 10, -4 }, { 9699, 10, -4 }, { 10436, 10, -4 }, { 6451, 10, -4 }, { 2053, 10, -3 }, { -1187, 10, -3 }, { 1243, 10, -3 }, { -377, 10, -3 }, { 1836, 10, -3 }, { -1039, 10, -4 }, { 2702, 10, -3 }, { -1039, 10, -4 }, { -27211, 10, -4 }, { -3568, 10, -3 }, { -33411, 10, -4 }, { 1299, 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 { 2, 2, 6, 6, 9, 9, 10, 10, 11, 13, 14, 14, 15, 21, 22, 24, 26, 26, 27, 28, 29, 30 }, aid2 { 14, 18, 15, 18, 12, 13, 11, 17, 12, 17, 15, 21, 22, 24, 25, 25, 27, 28, 29, 30, 33, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 756, 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 7 }, { 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 C000000000005801F400001E06100000000C0EA1DE2232C7B2C81408BC0725725402A3F8A0612F 3848983C76EE980FA6A2E5B39FC7382AE4D411FAE80790C0100E20000100000041104000020000 008220000000000000'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-metho xy-phenoxy]-N-(2-chlorophenyl)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-meth oxyphenoxy]-N-(2-chlorophenyl)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-methoxyphenoxy]-N-(2-chlorophenyl)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-meth oxyphenoxy]-N-(2-chlorophenyl)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-met hoxy-phenoxy]-N-(2-chlorophenyl)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-metho xy-phenoxy]-N-(2-chlorophenyl)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/C25H18ClN3O3S/c1-31-22-13-16(12-17(14-27)25-29-20 -8-4-5-9-23(20)33-25)10-11-21(22)32-15-24(30)28-19-7-3-2-6-18(19)26/h2-13H,15H 2,1H3,(H,28,30)/b17-12+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OPGXANVADFMWHG-SFQUDFHCSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 57, 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 "475.0757403" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H18ClN3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "475.9" }, { 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)OCC(=O)NC4=CC=CC =C4Cl" }, { 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)OCC(=O)NC4=CC =CC=C4Cl" }, { 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 { 113, 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 "475.0757403" } }, count { heavy-atom 33, 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 } } }