PC-Compounds ::= { { id { id cid 45157897 }, 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 { s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 11, 14, 8, 20, 10, 24, 12, 14, 25, 26, 9, 13, 15, 9, 10, 27, 17, 12, 18, 19, 16, 28, 16, 17, 29, 25, 30, 21, 31, 22, 32, 23, 33, 34, 22, 35, 36, 37, 38, 39, 26, 40, 41 }, order { single, single, single, single, single, single, single, double, triple, triple, double, single, single, single, double, single, single, single, double, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 7, lbottom 28, right 16, rtop 14, rbottom 25, 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 }, conformers { { x { { 46783, 10, -4 }, { 37619, 10, -4 }, { 47619, 10, -4 }, { 46783, 10, -4 }, { 72619, 10, -4 }, { 42619, 10, -4 }, { 62619, 10, -4 }, { 47619, 10, -4 }, { 52619, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 32619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 22619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 47619, 10, -4 }, { 49519, 10, -4 }, { 73819, 10, -4 }, { 73819, 10, -4 }, { 65719, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 31542, 10, -4 }, { 38445, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 22619, 10, -4 }, { 16419, 10, -4 }, { 22619, 10, -4 }, { 57368, 10, -4 }, { 57368, 10, -4 } }, y { { 34028, 10, -4 }, { 0, 10, 0 }, { -1732, 10, -3 }, { 17933, 10, -4 }, { 43301, 10, -4 }, { -43301, 10, -4 }, { 866, 10, -3 }, { -0, 10, 0 }, { 866, 10, -3 }, { -866, 10, -3 }, { 30981, 10, -4 }, { 20981, 10, -4 }, { 1732, 10, -3 }, { 25981, 10, -4 }, { -0, 10, 0 }, { 25981, 10, -4 }, { -866, 10, -3 }, { 35981, 10, -4 }, { 15981, 10, -4 }, { -866, 10, -3 }, { 30981, 10, -4 }, { 20981, 10, -4 }, { -866, 10, -3 }, { -25981, 10, -4 }, { 34641, 10, -4 }, { -34641, 10, -4 }, { 1403, 10, -3 }, { 1732, 10, -3 }, { -0, 10, 0 }, { -1403, 10, -3 }, { 42181, 10, -4 }, { 9781, 10, -4 }, { -14766, 10, -4 }, { -10781, 10, -4 }, { 34081, 10, -4 }, { 17881, 10, -4 }, { -246, 10, -3 }, { -866, 10, -3 }, { -1486, 10, -3 }, { -29966, 10, -4 }, { -21996, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 7, 7, 8, 8, 10, 11, 11, 12, 15, 18, 19, 21 }, aid2 { 11, 14, 12, 14, 9, 15, 9, 10, 17, 12, 18, 19, 17, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.04.19" }, 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 { 605, 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 0 }, { 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 '00000371C07B30004000000000000000000000000001600000003060 0000000000005801F400001E04000000000C0CA1DE0232C7B2081408B40724624400A3F8A0612A 3848983C36EC980DA6A2E4B19B86382AE4C011EAE80790C0100E20000100000041004000020000 008200000000000000'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 "(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-(cyanomethoxy)-3-ethoxy -phenyl]prop-2-enenitrile" }, { 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 "(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-(cyanomethoxy)-3-ethoxy phenyl]-2-propenenitrile" }, { 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 "(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-(cyanomethoxy)-3 -ethoxyphenyl]prop-2-enenitrile" }, { 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 "(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-(cyanomethoxy)-3-ethoxy phenyl]prop-2-enenitrile" }, { 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 "(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-(cyanomethoxy)-3-ethoxy -phenyl]prop-2-enenitrile" }, { 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 "(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-(cyanomethoxy)-3-ethoxy -phenyl]acrylonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H15N3O2S/c1-2-24-18-12-14(7-8-17(18)25-10-9-21 )11-15(13-22)20-23-16-5-3-4-6-19(16)26-20/h3-8,11-12H,2,10H2,1H3/b15-11-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XFWCORCKMFBCHO-PTNGSMBKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 43, 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 "361.08849790" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H15N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "361.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=C(C=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)OCC#N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=C(C=CC(=C1)/C=C(/C#N)\C2=NC3=CC=CC=C3S2)OCC#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 { 107, 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 "361.08849790" } }, count { heavy-atom 26, 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 } } }