PC-Compounds ::= { { id { id cid 44039351 }, 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 }, element { s, s, o, 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, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 17, 18, 20, 20, 20, 21, 21, 22, 23, 25, 25, 26, 26, 27, 27, 28, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 12, 20, 19, 23, 17, 30, 18, 31, 27, 32, 16, 24, 16, 19, 40, 21, 24, 42, 13, 19, 14, 15, 16, 13, 33, 34, 23, 18, 35, 17, 36, 22, 22, 24, 37, 38, 25, 26, 39, 41, 28, 43, 29, 44, 28, 29, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 3917, 10, -3 }, { 54071, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 47751, 10, -4 }, { 2866, 10, -3 }, { 47305, 10, -4 }, { 45981, 10, -4 }, { 31482, 10, -4 }, { 37891, 10, -4 }, { 3732, 10, -3 }, { 35103, 10, -4 }, { 40981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 33292, 10, -4 }, { 35549, 10, -4 }, { 3732, 10, -3 }, { 50981, 10, -4 }, { 3736, 10, -3 }, { 45494, 10, -4 }, { 29672, 10, -4 }, { 43684, 10, -4 }, { 49562, 10, -4 }, { 33739, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 41874, 10, -4 }, { 29963, 10, -4 }, { 30796, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 28152, 10, -4 }, { 28986, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 54625, 10, -4 }, { 25316, 10, -4 }, { 49139, 10, -4 }, { 23505, 10, -4 }, { 55728, 10, -4 }, { 30094, 10, -4 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 4689, 10, -3 }, { 38229, 10, -4 }, { 36858, 10, -4 } }, y { { 8833, 10, -4 }, { -17903, 10, -4 }, { -68781, 10, -4 }, { -68781, 10, -4 }, { 70691, 10, -4 }, { -33781, 10, -4 }, { 27104, 10, -4 }, { -33781, 10, -4 }, { 34149, 10, -4 }, { -17903, 10, -4 }, { -48781, 10, -4 }, { -302, 10, -4 }, { -8392, 10, -4 }, { -53781, 10, -4 }, { -53781, 10, -4 }, { -38781, 10, -4 }, { -63781, 10, -4 }, { -63781, 10, -4 }, { -23781, 10, -4 }, { 16923, 10, -4 }, { 43284, 10, -4 }, { -68781, 10, -4 }, { -8392, 10, -4 }, { 26059, 10, -4 }, { 4433, 10, -3 }, { 51374, 10, -4 }, { 61555, 10, -4 }, { 53465, 10, -4 }, { 6051, 10, -3 }, { -78781, 10, -4 }, { -78781, 10, -4 }, { 78781, 10, -4 }, { 3165, 10, -4 }, { -4762, 10, -4 }, { -50681, 10, -4 }, { -50681, 10, -4 }, { 2039, 10, -3 }, { 12463, 10, -4 }, { -74981, 10, -4 }, { -36881, 10, -4 }, { -3377, 10, -4 }, { 33501, 10, -4 }, { 39314, 10, -4 }, { 50726, 10, -4 }, { 54113, 10, -4 }, { 65526, 10, -4 }, { -78781, 10, -4 }, { -84981, 10, -4 }, { -78781, 10, -4 }, { -78781, 10, -4 }, { -84981, 10, -4 }, { -78781, 10, -4 }, { 82425, 10, -4 }, { 83797, 10, -4 }, { 75137, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 10, 10, 11, 11, 13, 14, 15, 17, 18, 21, 21, 25, 26, 27, 27 }, aid2 { 19, 23, 13, 19, 14, 15, 23, 18, 17, 22, 22, 25, 26, 28, 29, 28, 29 } } } } } }, 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 { 594, 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 8 }, { 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 2 }, { 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 10 }, { 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 '00000371E07B38006000000000000000000000000001600000003060 0000000000000001D000001E04100000000C0C85DE02B3D792C81408AC032572740082F8A9652A 39098815166CC88C2732E4BD9B8431286DD517E8E9A7BAE81C8E00400108000000000080021000 000000000000000000'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 "3,5-dimethoxy-N-[4-[[2-(4-methoxyanilino)-2-oxo-ethyl]sulf anylmethyl]thiazol-2-yl]benzamide" }, { 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 "3,5-dimethoxy-N-[4-[[[2-(4-methoxyanilino)-2-oxoethyl]thio ]methyl]-2-thiazolyl]benzamide" }, { 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 "3,5-dimethoxy-N-[4-[[2-(4-methoxyanilino)-2-oxoethy l]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide" }, { 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 "3,5-dimethoxy-N-[4-[[2-(4-methoxyanilino)-2-oxoethyl]sulfa nylmethyl]-1,3-thiazol-2-yl]benzamide" }, { 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 "3,5-dimethoxy-N-[4-[[2-[(4-methoxyphenyl)amino]-2-oxidanyl idene-ethyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide" }, { 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 "N-[4-[[[2-keto-2-(p-anisidino)ethyl]thio]methyl]thiazol-2- yl]-3,5-dimethoxy-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H23N3O5S2/c1-28-17-6-4-15(5-7-17)23-20(26)13-3 1-11-16-12-32-22(24-16)25-21(27)14-8-18(29-2)10-19(9-14)30-3/h4-10,12H,11,13H2 ,1-3H3,(H,23,26)(H,24,25,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AJTAVJXDTQOIJQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 34, 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 "473.10791319" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H23N3O5S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "473.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)NC(=O)CSCC2=CSC(=N2)NC(=O)C3=CC(=CC(=C3)OC) OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)NC(=O)CSCC2=CSC(=N2)NC(=O)C3=CC(=CC(=C3)OC) OC" }, { 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 { 152, 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 "473.10791319" } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }