PC-Compounds ::= { { id { id cid 60389337 }, 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 }, element { s, o, o, o, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 19, 21, 9, 14, 10, 15, 17, 8, 16, 17, 20, 21, 8, 11, 12, 27, 28, 10, 11, 13, 29, 13, 30, 31, 15, 32, 33, 34, 35, 36, 37, 38, 18, 22, 39, 20, 23, 24, 22, 40, 25, 41, 26, 42, 26, 43, 44 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 18, ltop 17, lbottom 39, right 22, rtop 40, rbottom 21, parity opposite, 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 }, conformers { { x { { 41671, 10, -4 }, { 12897, 10, -3 }, { 12897, 10, -3 }, { 7673, 10, -3 }, { 8539, 10, -3 }, { 49718, 10, -4 }, { 10271, 10, -3 }, { 9405, 10, -3 }, { 120031, 10, -4 }, { 120031, 10, -4 }, { 11137, 10, -3 }, { 10271, 10, -3 }, { 11137, 10, -3 }, { 138031, 10, -4 }, { 138031, 10, -4 }, { 8539, 10, -3 }, { 7673, 10, -3 }, { 68069, 10, -4 }, { 35, 10, -1 }, { 4, 10, 0 }, { 50749, 10, -4 }, { 59409, 10, -4 }, { 25, 10, -1 }, { 35, 10, -1 }, { 2, 10, 0 }, { 25, 10, -1 }, { 90065, 10, -4 }, { 98035, 10, -4 }, { 11137, 10, -3 }, { 97341, 10, -4 }, { 11137, 10, -3 }, { 140121, 10, -4 }, { 144139, 10, -4 }, { 144139, 10, -4 }, { 140121, 10, -4 }, { 9159, 10, -3 }, { 8539, 10, -3 }, { 7919, 10, -3 }, { 68069, 10, -4 }, { 59409, 10, -4 }, { 219, 10, -2 }, { 381, 10, -2 }, { 138, 10, -2 }, { 219, 10, -2 } }, y { { -6871, 10, -4 }, { -8166, 10, -4 }, { 12527, 10, -4 }, { -1782, 10, -3 }, { -282, 10, -3 }, { 7067, 10, -4 }, { -282, 10, -3 }, { -782, 10, -3 }, { -282, 10, -3 }, { 718, 10, -3 }, { -782, 10, -3 }, { 718, 10, -3 }, { 1218, 10, -3 }, { -3028, 10, -4 }, { 7388, 10, -4 }, { 718, 10, -3 }, { -782, 10, -3 }, { -282, 10, -3 }, { 499, 10, -4 }, { 916, 10, -3 }, { -282, 10, -3 }, { -782, 10, -3 }, { 499, 10, -4 }, { 1782, 10, -3 }, { 916, 10, -3 }, { 1782, 10, -3 }, { -12569, 10, -4 }, { -12569, 10, -4 }, { -1402, 10, -3 }, { 1028, 10, -3 }, { 1838, 10, -3 }, { -8865, 10, -4 }, { -1967, 10, -4 }, { 6327, 10, -4 }, { 13225, 10, -4 }, { 718, 10, -3 }, { 1338, 10, -3 }, { 718, 10, -3 }, { 338, 10, -3 }, { -1402, 10, -3 }, { -487, 10, -3 }, { 23189, 10, -4 }, { 916, 10, -3 }, { 23189, 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, 9, 9, 10, 12, 19, 19, 20, 23, 24, 25 }, aid2 { 19, 21, 20, 21, 11, 12, 10, 11, 13, 13, 20, 23, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 529, 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 4 }, { 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 '00000371E07B30004000000000000000000000000001600000003460 8000000000005891F400001E04000000000C0CE1DE0632C7B3081408AC032572540083F8A0612A 3848983C3EECD80D26A2E4B19B86382AE4C611EAE987B0D0120E20000100000041004000020000 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 "(E)-3-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro-1,4-benzodiox in-6-ylmethyl)-N-methyl-prop-2-enamide" }, { 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 "(E)-3-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro-1,4-benzodiox in-6-ylmethyl)-N-methyl-2-propenamide" }, { 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 "(E)-3-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro -1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide" }, { 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 "(E)-3-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro-1,4-benzodiox in-6-ylmethyl)-N-methylprop-2-enamide" }, { 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 "(E)-3-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro-1,4-benzodiox in-6-ylmethyl)-N-methyl-prop-2-enamide" }, { 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 "(E)-3-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro-1,4-benzodiox in-6-ylmethyl)-N-methyl-acrylamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H18N2O3S/c1-22(13-14-6-7-16-17(12-14)25-11-10- 24-16)20(23)9-8-19-21-15-4-2-3-5-18(15)26-19/h2-9,12H,10-11,13H2,1H3/b9-8+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IDBIPJWEJBXEML-CMDGGOBGSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 35, 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 "366.10381361" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H18N2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "366.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(CC1=CC2=C(C=C1)OCCO2)C(=O)C=CC3=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 "CN(CC1=CC2=C(C=C1)OCCO2)C(=O)/C=C/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 { 799, 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 "366.10381361" } }, 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 } } }