PC-Compounds ::= { { id { id cid 56697553 }, 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 }, 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, 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, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 13, 13, 13, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 10, 12, 16, 22, 19, 25, 11, 30, 9, 11, 12, 12, 21, 30, 52, 53, 17, 31, 32, 11, 14, 14, 15, 18, 33, 16, 34, 19, 35, 36, 37, 20, 38, 20, 39, 23, 24, 26, 40, 41, 27, 42, 28, 43, 30, 44, 45, 46, 47, 48, 29, 49, 29, 50, 51 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 10, ltop 1, lbottom 11, right 14, rtop 13, rbottom 33, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 72437, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 56915, 10, -4 }, { 54641, 10, -4 }, { 74128, 10, -4 }, { 89073, 10, -4 }, { 71962, 10, -4 }, { 78195, 10, -4 }, { 63301, 10, -4 }, { 64347, 10, -4 }, { 79128, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 72318, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 94951, 10, -4 }, { 2866, 10, -3 }, { 104896, 10, -4 }, { 90884, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 110774, 10, -4 }, { 96762, 10, -4 }, { 106707, 10, -4 }, { 63301, 10, -4 }, { 83335, 10, -4 }, { 82502, 10, -4 }, { 49272, 10, -4 }, { 40611, 10, -4 }, { 77334, 10, -4 }, { 68673, 10, -4 }, { 67302, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 107418, 10, -4 }, { 84718, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 11694, 10, -3 }, { 9424, 10, -3 }, { 110351, 10, -4 }, { 71962, 10, -4 }, { 77331, 10, -4 } }, y { { 16908, 10, -4 }, { -14025, 10, -4 }, { -24025, 10, -4 }, { 37612, 10, -4 }, { -44025, 10, -4 }, { 32999, 10, -4 }, { 23294, 10, -4 }, { -44025, 10, -4 }, { 42135, 10, -4 }, { 20975, 10, -4 }, { 3092, 10, -3 }, { 24339, 10, -4 }, { 5975, 10, -4 }, { 15975, 10, -4 }, { 975, 10, -4 }, { -9025, 10, -4 }, { 50225, 10, -4 }, { 975, 10, -4 }, { -14025, 10, -4 }, { -9025, 10, -4 }, { 31384, 10, -4 }, { -9025, 10, -4 }, { 30339, 10, -4 }, { 40519, 10, -4 }, { -29025, 10, -4 }, { -14025, 10, -4 }, { 38429, 10, -4 }, { 4861, 10, -3 }, { 47564, 10, -4 }, { -39025, 10, -4 }, { 38668, 10, -4 }, { 46595, 10, -4 }, { 19075, 10, -4 }, { 4075, 10, -4 }, { 53869, 10, -4 }, { 55241, 10, -4 }, { 46581, 10, -4 }, { 4075, 10, -4 }, { -12125, 10, -4 }, { -4276, 10, -4 }, { -4276, 10, -4 }, { 24675, 10, -4 }, { 41168, 10, -4 }, { -30102, 10, -4 }, { -23199, 10, -4 }, { -8656, 10, -4 }, { -17125, 10, -4 }, { -19394, 10, -4 }, { 37781, 10, -4 }, { 54274, 10, -4 }, { 5258, 10, -3 }, { -50225, 10, -4 }, { -40925, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 15, 16, 18, 19, 21, 21, 23, 24, 27, 28 }, aid2 { 15, 18, 16, 19, 20, 20, 23, 24, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 675, 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 100988004EECC80F262284B99F833822E4D6118AE98790C0100E20000100000040004000020000 008000000000000000'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-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-phenylimino-thiazolidi n-5-ylidene)methyl]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-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-phenylimino-5-thiazoli dinylidene)methyl]phenoxy]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-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-phenylimino-1,3 -thiazolidin-5-ylidene)methyl]phenoxy]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-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-phenylimino-1,3-thiazo lidin-5-ylidene)methyl]phenoxy]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-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxidanylidene-2-phenylimino- 1,3-thiazolidin-5-ylidene)methyl]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-[2-ethoxy-4-[(Z)-(3-ethyl-4-keto-2-phenylimino-thiazolid in-5-ylidene)methyl]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/C22H23N3O4S/c1-3-25-21(27)19(30-22(25)24-16-8-6-5 -7-9-16)13-15-10-11-17(29-14-20(23)26)18(12-15)28-4-2/h5-13H,3-4,14H2,1-2H3,(H 2,23,26)/b19-13-,24-22?" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OFTAZRVCBGBFIM-GIFQUSADSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 38, 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 "425.14092740" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H23N3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "425.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C(=O)C(=CC2=CC(=C(C=C2)OCC(=O)N)OCC)SC1=NC3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C(=O)/C(=C/C2=CC(=C(C=C2)OCC(=O)N)OCC)/SC1=NC3=CC=CC=C3" }, { 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 "425.14092740" } }, count { heavy-atom 30, 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 } } }