PC-Compounds ::= { { id { id cid 25699331 }, 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, 52, 53, 54 }, element { s, o, o, 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, c, c, c, h, h, h, h, h, h, h, h, h, 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, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 13, 13, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 26, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 12, 18, 16, 23, 13, 26, 27, 27, 28, 12, 19, 28, 29, 48, 11, 12, 15, 11, 14, 17, 32, 14, 16, 33, 27, 34, 35, 20, 20, 36, 19, 21, 22, 37, 24, 38, 25, 39, 28, 40, 41, 25, 42, 43, 30, 44, 45, 31, 46, 47, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 12, lbottom 15, right 11, rtop 32, rbottom 10, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 46783, 10, -4 }, { 107619, 10, -4 }, { 97619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 127619, 10, -4 }, { 46783, 10, -4 }, { 127619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 92619, 10, -4 }, { 82619, 10, -4 }, { 67619, 10, -4 }, { 97619, 10, -4 }, { 82619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 92619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 112619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 92619, 10, -4 }, { 62619, 10, -4 }, { 122619, 10, -4 }, { 137619, 10, -4 }, { 97619, 10, -4 }, { 142619, 10, -4 }, { 64519, 10, -4 }, { 79519, 10, -4 }, { 72368, 10, -4 }, { 72368, 10, -4 }, { 79519, 10, -4 }, { 95719, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 113695, 10, -4 }, { 106793, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 87869, 10, -4 }, { 87869, 10, -4 }, { 136542, 10, -4 }, { 143445, 10, -4 }, { 124519, 10, -4 }, { 92249, 10, -4 }, { 100719, 10, -4 }, { 102988, 10, -4 }, { 147988, 10, -4 }, { 145719, 10, -4 }, { 137249, 10, -4 } }, y { { 16708, 10, -4 }, { -0, 10, 0 }, { -1732, 10, -3 }, { 34641, 10, -4 }, { 25981, 10, -4 }, { -0, 10, 0 }, { 613, 10, -4 }, { 1732, 10, -3 }, { 866, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 866, 10, -3 }, { -866, 10, -3 }, { -866, 10, -3 }, { 1732, 10, -3 }, { -0, 10, 0 }, { 866, 10, -3 }, { 1366, 10, -3 }, { 366, 10, -3 }, { 866, 10, -3 }, { 1866, 10, -3 }, { -134, 10, -3 }, { 866, 10, -3 }, { 1366, 10, -3 }, { 366, 10, -3 }, { -25981, 10, -4 }, { 25981, 10, -4 }, { 866, 10, -3 }, { 1732, 10, -3 }, { -34641, 10, -4 }, { 25981, 10, -4 }, { -5369, 10, -4 }, { -1403, 10, -3 }, { 13335, 10, -4 }, { 21306, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 2486, 10, -3 }, { -754, 10, -3 }, { 14766, 10, -4 }, { 10781, 10, -4 }, { 1676, 10, -3 }, { 56, 10, -3 }, { -21996, 10, -4 }, { -29966, 10, -4 }, { 11215, 10, -4 }, { 152, 10, -2 }, { 2269, 10, -3 }, { -37741, 10, -4 }, { -4001, 10, -3 }, { -31541, 10, -4 }, { 22881, 10, -4 }, { 3135, 10, -3 }, { 29081, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 10, 10, 13, 13, 16, 17, 18, 18, 19, 21, 22, 24 }, aid2 { 12, 18, 12, 19, 14, 17, 14, 16, 20, 20, 19, 21, 22, 24, 25, 25 } } } } } }, 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 { 638, 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 7 }, { 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 1 }, { 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 9 }, { 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 '00000371E07B38004000000000000000000000000001600000003060 0000000000005801F400001E04100000000C0CE1DE0632CFB2C81408AC0325F25C0283F8A0612A 384898BD7EEC980F26B2E4B19F87382AE4D611FAE807B4C0100E20000100000041004000020000 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)-4-[3-ethoxy-4-[2-(ethylamino )-2-oxo-ethoxy]phenyl]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 "(E)-3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-(ethylamino )-2-oxoethoxy]phenyl]-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 "(E)-3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-(eth ylamino)-2-oxoethoxy]phenyl]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 "(E)-3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-(ethylamino )-2-oxoethoxy]phenyl]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 "(E)-3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-(ethylamino )-2-oxidanylidene-ethoxy]phenyl]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 "(E)-3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-(ethylamino )-2-keto-ethoxy]phenyl]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/C23H24N2O5S/c1-3-24-21(26)14-30-18-10-9-15(12-19( 18)29-4-2)11-16(13-22(27)28)23-25-17-7-5-6-8-20(17)31-23/h5-12H,3-4,13-14H2,1- 2H3,(H,24,26)(H,27,28)/p-1/b16-11+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WPJRQKGAJSPVTD-LFIBNONCSA-M" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 51, 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 "439.13276801" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H23N2O5S-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "439.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCNC(=O)COC1=C(C=C(C=C1)C=C(CC(=O)[O-])C2=NC3=CC=CC=C3S2)O CC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCNC(=O)COC1=C(C=C(C=C1)/C=C(\CC(=O)[O-])/C2=NC3=CC=CC=C3S 2)OCC" }, { 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 { 129, 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 "439.13276801" } }, count { heavy-atom 31, 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 } } }