PC-Compounds ::= { { id { id cid 35746174 }, 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 }, element { s, o, o, o, o, n, 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 }, charge { { aid 4, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 13, 13, 13, 14, 14, 16, 16, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 15, 19, 8, 13, 10, 14, 25, 25, 15, 20, 11, 12, 16, 10, 11, 12, 15, 18, 17, 26, 27, 14, 28, 29, 30, 31, 17, 32, 33, 25, 34, 35, 20, 21, 22, 23, 36, 24, 37, 24, 38, 39 }, order { single, single, single, single, single, single, single, double, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { planar { left 9, ltop 15, lbottom 18, right 12, rtop 7, rbottom 27, 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 }, conformers { { x { { 29273, 10, -4 }, { 80901, 10, -4 }, { 80901, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 45368, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 3232, 10, -3 }, { 4232, 10, -3 }, { 2732, 10, -3 }, { 4732, 10, -3 }, { 3232, 10, -3 }, { 4232, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 92052, 10, -4 }, { 9607, 10, -3 }, { 9607, 10, -3 }, { 92052, 10, -4 }, { 49272, 10, -4 }, { 63301, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 2112, 10, -3 }, { 5352, 10, -3 }, { 2922, 10, -3 }, { 4542, 10, -3 } }, y { { 4527, 10, -4 }, { -16656, 10, -4 }, { 4037, 10, -4 }, { -31309, 10, -4 }, { -31309, 10, -4 }, { 4527, 10, -4 }, { -11309, 10, -4 }, { -11309, 10, -4 }, { -11309, 10, -4 }, { -1309, 10, -4 }, { -16309, 10, -4 }, { -16309, 10, -4 }, { -11518, 10, -4 }, { -1101, 10, -4 }, { -1309, 10, -4 }, { -1309, 10, -4 }, { 3691, 10, -4 }, { -16309, 10, -4 }, { 13989, 10, -4 }, { 13989, 10, -4 }, { 22649, 10, -4 }, { 22649, 10, -4 }, { 31309, 10, -4 }, { 31309, 10, -4 }, { -26309, 10, -4 }, { -22509, 10, -4 }, { -22509, 10, -4 }, { -17354, 10, -4 }, { -10457, 10, -4 }, { -2162, 10, -4 }, { 4736, 10, -4 }, { 1791, 10, -4 }, { 9891, 10, -4 }, { -10483, 10, -4 }, { -17386, 10, -4 }, { 22649, 10, -4 }, { 22649, 10, -4 }, { 36679, 10, -4 }, { 36679, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 7, 7, 8, 8, 10, 16, 19, 19, 20, 21, 22, 23 }, aid2 { 15, 19, 15, 20, 11, 16, 10, 11, 17, 17, 20, 21, 22, 23, 24, 24 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 52, 10, 1 } }, { 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 3 }, { 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 '00000371C07A38004000000000000000000000000001600000003460 8000000000005891F400001E04000000000C0CA1DE0230CFB2081408AC0324F24C0083F8A0612A 3848983D36EC980D26B2E4B19B86382AE4C011EAE807B4C0100E20000100000041004000020000 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)-3-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1,4-benzodiox in-6-yl)but-3-enoate" }, { 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)-3-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1,4-benzodiox in-6-yl)-3-butenoate" }, { 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)-3-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1,4-be nzodioxin-6-yl)but-3-enoate" }, { 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)-3-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1,4-benzodiox in-6-yl)but-3-enoate" }, { 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)-3-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1,4-benzodiox in-6-yl)but-3-enoate" }, { 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)-3-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1,4-benzodiox in-6-yl)but-3-enoate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H15NO4S/c21-18(22)11-13(19-20-14-3-1-2-4-17(14 )25-19)9-12-5-6-15-16(10-12)24-8-7-23-15/h1-6,9-10H,7-8,11H2,(H,21,22)/p-1/b13 -9-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MQGAKPOYAAFWIV-LCYFTJDESA-M" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 48, 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 "352.06435410" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H14NO4S-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "352.4" }, { 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(CC(=O)[O-])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(/CC(=O)[O-])\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 { 997, 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 "352.06435410" } }, count { heavy-atom 25, 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 } } }