PC-Compounds ::= { { id { id cid 21215037 }, 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, 55, 56 }, element { s, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 13, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 10, 11, 12, 25, 29, 23, 30, 31, 9, 10, 12, 10, 14, 31, 55, 56, 18, 32, 33, 12, 15, 14, 16, 19, 20, 17, 34, 24, 35, 36, 21, 22, 37, 38, 39, 26, 40, 27, 41, 23, 42, 28, 43, 25, 44, 45, 46, 28, 27, 47, 48, 49, 31, 50, 51, 52, 53, 54 }, order { single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 1, lbottom 12, right 15, rtop 34, rbottom 17, 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, 55, 56 }, conformers { { x { { 55686, 10, -4 }, { 65856, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 70468, 10, -4 }, { 69535, 10, -4 }, { 63301, 10, -4 }, { 80413, 10, -4 }, { 65468, 10, -4 }, { 54641, 10, -4 }, { 63776, 10, -4 }, { 67725, 10, -4 }, { 63657, 10, -4 }, { 45981, 10, -4 }, { 7767, 10, -3 }, { 45981, 10, -4 }, { 86291, 10, -4 }, { 61847, 10, -4 }, { 53712, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 81737, 10, -4 }, { 45981, 10, -4 }, { 51902, 10, -4 }, { 47834, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 78704, 10, -4 }, { 85986, 10, -4 }, { 40611, 10, -4 }, { 77237, 10, -4 }, { 83686, 10, -4 }, { 91307, 10, -4 }, { 89935, 10, -4 }, { 81275, 10, -4 }, { 64369, 10, -4 }, { 5119, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 87401, 10, -4 }, { 84259, 10, -4 }, { 76073, 10, -4 }, { 48257, 10, -4 }, { 41668, 10, -4 }, { 6001, 10, -3 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 63301, 10, -4 }, { 68671, 10, -4 } }, y { { 21262, 10, -4 }, { -2532, 10, -4 }, { -33683, 10, -4 }, { -23683, 10, -4 }, { -53683, 10, -4 }, { 14681, 10, -4 }, { 32477, 10, -4 }, { -53683, 10, -4 }, { 13636, 10, -4 }, { 23341, 10, -4 }, { 11317, 10, -4 }, { 725, 10, -3 }, { 49702, 10, -4 }, { 40567, 10, -4 }, { 6317, 10, -4 }, { 50748, 10, -4 }, { -3683, 10, -4 }, { 21726, 10, -4 }, { 57792, 10, -4 }, { 39522, 10, -4 }, { -8683, 10, -4 }, { -8683, 10, -4 }, { -18683, 10, -4 }, { 59883, 10, -4 }, { -23683, 10, -4 }, { 56747, 10, -4 }, { 47612, 10, -4 }, { -18683, 10, -4 }, { -38683, 10, -4 }, { -18683, 10, -4 }, { -48683, 10, -4 }, { 7676, 10, -4 }, { 10918, 10, -4 }, { 9417, 10, -4 }, { 44563, 10, -4 }, { 49248, 10, -4 }, { 18082, 10, -4 }, { 26742, 10, -4 }, { 2537, 10, -3 }, { 63456, 10, -4 }, { 33858, 10, -4 }, { -5583, 10, -4 }, { -5583, 10, -4 }, { 57361, 10, -4 }, { 65547, 10, -4 }, { 62405, 10, -4 }, { 61763, 10, -4 }, { 46964, 10, -4 }, { -21783, 10, -4 }, { -3976, 10, -3 }, { -32857, 10, -4 }, { -13314, 10, -4 }, { -15583, 10, -4 }, { -24052, 10, -4 }, { -59883, 10, -4 }, { -50583, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 17, 17, 19, 20, 21, 22, 23, 25, 26 }, aid2 { 14, 19, 20, 21, 22, 26, 27, 23, 28, 25, 28, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 711, 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 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 8 }, { 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 00000000000000014000001E04100000000C0CE1D80633C683400408A802255274028218016022 100988004EECC80F262284B99F833822E4D6118AE98790C0900E20000100000240004000020000 048000000000000000'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 "2-[4-[(E)-[3-ethyl-2-(2-ethylphenyl)imino-4-oxo-thiazolidi n-5-ylidene]methyl]-2-methoxy-phenoxy]acetamide" }, { 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 "2-[4-[(E)-[3-ethyl-2-(2-ethylphenyl)imino-4-oxo-5-thiazoli dinylidene]methyl]-2-methoxyphenoxy]acetamide" }, { 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 "2-[4-[(E)-[3-ethyl-2-(2-ethylphenyl)imino-4-oxo-1,3 -thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide" }, { 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 "2-[4-[(E)-[3-ethyl-2-(2-ethylphenyl)imino-4-oxo-1,3-thiazo lidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide" }, { 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 "2-[4-[(E)-[3-ethyl-2-(2-ethylphenyl)imino-4-oxidanylidene- 1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy]ethanamide" }, { 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 "2-[4-[(E)-[3-ethyl-2-(2-ethylphenyl)imino-4-keto-thiazolid in-5-ylidene]methyl]-2-methoxy-phenoxy]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H25N3O4S/c1-4-16-8-6-7-9-17(16)25-23-26(5-2)22 (28)20(31-23)13-15-10-11-18(19(12-15)29-3)30-14-21(24)27/h6-13H,4-5,14H2,1-3H3 ,(H2,24,27)/b20-13+,25-23?" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XDLJSTXCPFOWTF-UFDKDONYSA-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 "439.15657746" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H25N3O4S" }, { 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 "CCC1=CC=CC=C1N=C2N(C(=O)C(=CC3=CC(=C(C=C3)OCC(=O)N)OC)S2)CC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=CC=CC=C1N=C2N(C(=O)/C(=C\C3=CC(=C(C=C3)OCC(=O)N)OC)/S 2)CC" }, { 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 { 12, 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 "439.15657746" } }, 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 } } }