PC-Compounds ::= { { id { id cid 3155218 }, 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 { 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 25, 25, 26, 26, 27, 27, 29, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 12, 16, 9, 19, 10, 29, 24, 13, 16, 24, 25, 43, 28, 11, 14, 15, 10, 17, 11, 33, 13, 20, 21, 17, 34, 18, 35, 18, 36, 28, 24, 37, 38, 22, 39, 23, 40, 23, 41, 42, 26, 27, 30, 44, 31, 45, 46, 47, 48, 32, 49, 32, 50, 51 }, order { single, single, single, single, single, single, double, single, double, single, single, single, triple, double, single, single, double, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 15, ltop 8, lbottom 35, right 18, rtop 16, rbottom 28, 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 { { 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 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 82619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 92619, 10, -4 }, { 62619, 10, -4 }, { 112619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 122619, 10, -4 }, { 137619, 10, -4 }, { 142619, 10, -4 }, { 142619, 10, -4 }, { 67619, 10, -4 }, { 107619, 10, -4 }, { 152619, 10, -4 }, { 152619, 10, -4 }, { 157619, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 64519, 10, -4 }, { 95719, 10, -4 }, { 106793, 10, -4 }, { 113695, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 124519, 10, -4 }, { 139519, 10, -4 }, { 139519, 10, -4 }, { 107619, 10, -4 }, { 113819, 10, -4 }, { 107619, 10, -4 }, { 155719, 10, -4 }, { 155719, 10, -4 }, { 163819, 10, -4 } }, y { { 16708, 10, -4 }, { 0, 10, 0 }, { 1732, 10, -3 }, { 0, 10, 0 }, { 613, 10, -4 }, { -1732, 10, -3 }, { 25981, 10, -4 }, { -0, 10, 0 }, { -0, 10, 0 }, { 866, 10, -3 }, { 866, 10, -3 }, { 1366, 10, -3 }, { 366, 10, -3 }, { -866, 10, -3 }, { -0, 10, 0 }, { 866, 10, -3 }, { -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 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { -25981, 10, -4 }, { -866, 10, -3 }, { -1732, 10, -3 }, { 1403, 10, -3 }, { -1403, 10, -3 }, { -5369, 10, -4 }, { -1403, 10, -3 }, { -10781, 10, -4 }, { -14766, 10, -4 }, { 2486, 10, -3 }, { -754, 10, -3 }, { 1676, 10, -3 }, { 56, 10, -3 }, { -2269, 10, -3 }, { -3135, 10, -3 }, { -3291, 10, -4 }, { 1112, 10, -3 }, { 1732, 10, -3 }, { 23521, 10, -4 }, { -3135, 10, -3 }, { -3291, 10, -4 }, { -1732, 10, -3 } }, 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 { 1, 1, 5, 5, 8, 8, 9, 9, 10, 12, 12, 13, 14, 15, 20, 21, 22, 25, 25, 26, 27, 30, 31 }, aid2 { 12, 16, 13, 16, 11, 14, 10, 17, 11, 13, 20, 21, 17, 18, 22, 23, 23, 26, 27, 30, 31, 32, 32 } } } } } }, 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 { 715, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 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 "2021.10.14" }, value binary '00000371E07B30004000000000000000000000000001600000003060 C000000000005801F400001E04100000000C0CA1DE0232C7B2C81408BC0725725402A3F8A0612A 3848983C76EC980FA6A2E4B19F87382AE4D411FAE80790C0100E20000100000041004000020000 008200000000000000'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 "2-[4-[2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-methoxy-p henoxy]-N-phenyl-acetamide" }, { 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 "2-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-methoxyp henoxy]-N-phenylacetamide" }, { 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 "2-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-methoxyp henoxy]-N-phenylacetamide" }, { 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 "2-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-methoxyp henoxy]-N-phenylacetamide" }, { 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 "2-[4-[2-(1,3-benzothiazol-2-yl)-2-cyano-ethenyl]-2-methoxy -phenoxy]-N-phenyl-ethanamide" }, { 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 "2-[4-[2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-methoxy-p henoxy]-N-phenyl-acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H19N3O3S/c1-30-22-14-17(13-18(15-26)25-28-20-9 -5-6-10-23(20)32-25)11-12-21(22)31-16-24(29)27-19-7-3-2-4-8-19/h2-14H,16H2,1H3 ,(H,27,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HMCUXHFBMUPXTH-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 "441.11471265" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H19N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "441.5" }, { 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)OCC(=O)NC4=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)OCC(=O)NC4=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 { 113, 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 "441.11471265" } }, count { heavy-atom 32, 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 } } }