PC-Compounds ::= { { id { id cid 3882051 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 25, 25, 26, 26, 27, 28, 29, 30, 30, 31, 31, 32, 34, 34, 34 }, aid2 { 28, 29, 15, 19, 11, 21, 12, 34, 24, 16, 19, 24, 25, 43, 33, 13, 14, 17, 12, 18, 13, 35, 18, 36, 16, 22, 23, 20, 37, 38, 20, 33, 24, 39, 40, 26, 41, 27, 42, 28, 29, 27, 44, 45, 30, 31, 32, 46, 32, 47, 48, 49, 50, 51 }, order { single, 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, double, single, single, single, double, double, single, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 10, lbottom 37, right 20, rtop 19, rbottom 33, parity any, 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 }, { 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 }, { 137619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 142619, 10, -4 }, { 142619, 10, -4 }, { 152619, 10, -4 }, { 152619, 10, -4 }, { 157619, 10, -4 }, { 67619, 10, -4 }, { 92619, 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 }, { 124519, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 155719, 10, -4 }, { 155719, 10, -4 }, { 163819, 10, -4 }, { 87249, 10, -4 }, { 89519, 10, -4 }, { 97988, 10, -4 } }, y { { -433, 10, -3 }, { 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 }, { 1299, 10, -3 }, { 933, 10, -3 }, { -67, 10, -3 }, { 433, 10, -3 }, { 21651, 10, -4 }, { 433, 10, -3 }, { 21651, 10, -4 }, { 1299, 10, -3 }, { 1299, 10, -3 }, { -30311, 10, -4 }, { -1836, 10, -3 }, { 9699, 10, -4 }, { -9699, 10, -4 }, { 9699, 10, -4 }, { 10436, 10, -4 }, { 6451, 10, -4 }, { 2053, 10, -3 }, { -1187, 10, -3 }, { 1836, 10, -3 }, { 1243, 10, -3 }, { -377, 10, -3 }, { -1039, 10, -4 }, { 2702, 10, -3 }, { 1299, 10, -3 }, { -27211, 10, -4 }, { -3568, 10, -3 }, { -33411, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 7, 7, 10, 10, 11, 11, 12, 14, 15, 15, 16, 17, 22, 23, 25, 25, 26, 28, 29, 30, 31 }, aid2 { 15, 19, 16, 19, 13, 14, 12, 18, 13, 18, 16, 22, 23, 20, 26, 27, 28, 29, 27, 30, 31, 32, 32 } } } } } }, 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 { 781, 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 '00000371E07B30004600000000000000000000000001600000003060 C000000000005801F400001E06100000000C0EA1DE2232C7B2C81408BC0725725402A3F8A0612F 3848983C76EE980FA6A2E5B39FC7382AE4D411FAE80790C0100E20000100008041104000020001 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-[2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-methoxy-p henoxy]-N-(2,6-dichlorophenyl)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-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-methoxyp henoxy]-N-(2,6-dichlorophenyl)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-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-methoxyp henoxy]-N-(2,6-dichlorophenyl)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-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-methoxyp henoxy]-N-(2,6-dichlorophenyl)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-[2-(1,3-benzothiazol-2-yl)-2-cyano-ethenyl]-2-methoxy -phenoxy]-N-[2,6-bis(chloranyl)phenyl]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-[2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-methoxy-p henoxy]-N-(2,6-dichlorophenyl)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/C25H17Cl2N3O3S/c1-32-21-12-15(11-16(13-28)25-29-1 9-7-2-3-8-22(19)34-25)9-10-20(21)33-14-23(31)30-24-17(26)5-4-6-18(24)27/h2-12H ,14H2,1H3,(H,30,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YXSRGKAZDPKNFM-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 { 63, 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 "509.0367680" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H17Cl2N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "510.4" }, { 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=C(C=C C=C4Cl)Cl" }, { 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=C(C=C C=C4Cl)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 { 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 "509.0367680" } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }