PC-Compounds ::= { { id { id cid 53384794 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 15, 17, 6, 9, 7, 10, 16, 17, 23, 7, 11, 12, 11, 13, 14, 10, 24, 25, 26, 27, 28, 13, 29, 30, 18, 31, 16, 19, 20, 18, 23, 21, 32, 22, 33, 22, 34, 35 }, order { single, single, single, single, single, single, single, double, triple, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 14, ltop 8, lbottom 31, right 18, rtop 17, rbottom 23, 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 }, conformers { { x { { 29273, 10, -4 }, { 80901, 10, -4 }, { 80901, 10, -4 }, { 45368, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3232, 10, -3 }, { 4232, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2732, 10, -3 }, { 4732, 10, -3 }, { 3232, 10, -3 }, { 4232, 10, -3 }, { 2866, 10, -3 }, { 92052, 10, -4 }, { 9607, 10, -3 }, { 9607, 10, -3 }, { 92052, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 49272, 10, -4 }, { 45981, 10, -4 }, { 2112, 10, -3 }, { 5352, 10, -3 }, { 2922, 10, -3 }, { 4542, 10, -3 } }, y { { 127, 10, -4 }, { -21056, 10, -4 }, { -363, 10, -4 }, { 127, 10, -4 }, { -25709, 10, -4 }, { -15709, 10, -4 }, { -5709, 10, -4 }, { -15709, 10, -4 }, { -15918, 10, -4 }, { -5501, 10, -4 }, { -20709, 10, -4 }, { -709, 10, -4 }, { -5709, 10, -4 }, { -20709, 10, -4 }, { 9589, 10, -4 }, { 9589, 10, -4 }, { -5709, 10, -4 }, { -15709, 10, -4 }, { 18249, 10, -4 }, { 18249, 10, -4 }, { 26909, 10, -4 }, { 26909, 10, -4 }, { -20709, 10, -4 }, { -21754, 10, -4 }, { -14857, 10, -4 }, { -6562, 10, -4 }, { 336, 10, -4 }, { -26909, 10, -4 }, { 5491, 10, -4 }, { -2609, 10, -4 }, { -26909, 10, -4 }, { 18249, 10, -4 }, { 18249, 10, -4 }, { 32279, 10, -4 }, { 32279, 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, 6, 6, 7, 8, 8, 12, 15, 15, 16, 19, 20, 21 }, aid2 { 15, 17, 16, 17, 7, 11, 12, 11, 13, 13, 16, 19, 20, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 514, 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 5 }, { 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 2 }, { 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 '00000371C07B30004000000000000000000000000001600000003460 8000000000005891F400001E04000000000C0CA1DE0230C7B2081408B40724624400A3F8A0612A 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-(2,3-dihydro-1,4-benzodiox in-6-yl)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-(2,3-dihydro-1,4-benzodiox in-6-yl)-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-(2,3-dihydro-1,4-be nzodioxin-6-yl)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-(2,3-dihydro-1,4-benzodiox in-6-yl)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-(2,3-dihydro-1,4-benzodiox in-6-yl)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-(2,3-dihydro-1,4-benzodiox in-6-yl)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/C18H12N2O2S/c19-11-13(18-20-14-3-1-2-4-17(14)23-1 8)9-12-5-6-15-16(10-12)22-8-7-21-15/h1-6,9-10H,7-8H2/b13-9-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DNSAEVKFRIAUGP-LCYFTJDESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 39, 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 "320.06194880" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H12N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "320.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COC2=C(O1)C=CC(=C2)C=C(C#N)C3=NC4=CC=CC=C4S3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COC2=C(O1)C=CC(=C2)/C=C(/C#N)\C3=NC4=CC=CC=C4S3" }, { 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 { 834, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "320.06194880" } }, count { heavy-atom 23, 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 } } }