PC-Compounds ::= { { id { id cid 25806326 }, 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 }, 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 }, charge { { aid 4, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 29 }, aid2 { 14, 17, 20, 28, 29, 30, 30, 9, 10, 13, 11, 12, 14, 14, 20, 11, 31, 32, 12, 33, 34, 35, 36, 37, 38, 15, 16, 18, 39, 19, 40, 20, 22, 21, 41, 21, 42, 43, 23, 44, 24, 25, 26, 45, 27, 46, 28, 47, 28, 48, 30, 49, 50 }, order { single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 1, lbottom 20, right 22, rtop 23, rbottom 44, 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 }, conformers { { x { { 8427, 10, -3 }, { 103238, 10, -4 }, { 41701, 10, -4 }, { 2, 10, 0 }, { 2181, 10, -3 }, { 9236, 10, -3 }, { 9236, 10, -3 }, { 10045, 10, -3 }, { 83699, 10, -4 }, { 10102, 10, -3 }, { 83699, 10, -4 }, { 10102, 10, -3 }, { 9236, 10, -3 }, { 9236, 10, -3 }, { 83699, 10, -4 }, { 10102, 10, -3 }, { 8736, 10, -3 }, { 83699, 10, -4 }, { 10102, 10, -3 }, { 9736, 10, -3 }, { 9236, 10, -3 }, { 81482, 10, -4 }, { 71537, 10, -4 }, { 65659, 10, -4 }, { 67469, 10, -4 }, { 55714, 10, -4 }, { 57524, 10, -4 }, { 51646, 10, -4 }, { 35823, 10, -4 }, { 25878, 10, -4 }, { 81579, 10, -4 }, { 77594, 10, -4 }, { 107126, 10, -4 }, { 10314, 10, -3 }, { 77594, 10, -4 }, { 81579, 10, -4 }, { 10314, 10, -3 }, { 107126, 10, -4 }, { 7833, 10, -3 }, { 106389, 10, -4 }, { 7833, 10, -3 }, { 106389, 10, -4 }, { 9236, 10, -3 }, { 84004, 10, -4 }, { 6818, 10, -3 }, { 71114, 10, -4 }, { 52069, 10, -4 }, { 55002, 10, -4 }, { 34114, 10, -4 }, { 41396, 10, -4 } }, y { { -18662, 10, -4 }, { -36262, 10, -4 }, { -32081, 10, -4 }, { -47216, 10, -4 }, { -29991, 10, -4 }, { 17216, 10, -4 }, { -2784, 10, -4 }, { -18662, 10, -4 }, { 12216, 10, -4 }, { 12216, 10, -4 }, { 2216, 10, -4 }, { 2216, 10, -4 }, { 27216, 10, -4 }, { -12784, 10, -4 }, { 32216, 10, -4 }, { 32216, 10, -4 }, { -28172, 10, -4 }, { 42216, 10, -4 }, { 42216, 10, -4 }, { -28172, 10, -4 }, { 47216, 10, -4 }, { -36262, 10, -4 }, { -35217, 10, -4 }, { -43307, 10, -4 }, { -26082, 10, -4 }, { -42262, 10, -4 }, { -25036, 10, -4 }, { -33126, 10, -4 }, { -40171, 10, -4 }, { -39126, 10, -4 }, { 18042, 10, -4 }, { 1114, 10, -3 }, { 1114, 10, -3 }, { 18042, 10, -4 }, { 3293, 10, -4 }, { -361, 10, -3 }, { -361, 10, -3 }, { 3293, 10, -4 }, { 29116, 10, -4 }, { 29116, 10, -4 }, { 45316, 10, -4 }, { 45316, 10, -4 }, { 53416, 10, -4 }, { -41926, 10, -4 }, { -48971, 10, -4 }, { -21066, 10, -4 }, { -47278, 10, -4 }, { -19372, 10, -4 }, { -46131, 10, -4 }, { -42889, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 15, 16, 18, 19, 23, 23, 24, 25, 26, 27 }, aid2 { 15, 16, 18, 19, 21, 21, 24, 25, 26, 27, 28, 28 } } } } } }, 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 { 683, 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 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 5 }, { 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 '00000371E07B38004000000000000000000000000001000000003C60 80000000000000014000001E04000000000C0CE1D80631CE83000408A80225D27C028218016122 100988004E6CC80D6622C4B99F963828E4C011CAE98790C0000E20000000000000004000000000 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 "2-[4-[(Z)-[4-oxo-2-(4-phenylpiperazin-1-yl)thiazol-5-ylide ne]methyl]phenoxy]acetate" }, { 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-[(Z)-[4-oxo-2-(4-phenyl-1-piperazinyl)-5-thiazolylide ne]methyl]phenoxy]acetate" }, { 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-[(Z)-[4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-thi azol-5-ylidene]methyl]phenoxy]acetate" }, { 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-[(Z)-[4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5- ylidene]methyl]phenoxy]acetate" }, { 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-[(Z)-[4-oxidanylidene-2-(4-phenylpiperazin-1-yl)-1,3- thiazol-5-ylidene]methyl]phenoxy]ethanoate" }, { 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-[(Z)-[4-keto-2-(4-phenylpiperazino)-2-thiazolin-5-yli dene]methyl]phenoxy]acetate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H21N3O4S/c26-20(27)15-29-18-8-6-16(7-9-18)14-1 9-21(28)23-22(30-19)25-12-10-24(11-13-25)17-4-2-1-3-5-17/h1-9,14H,10-13,15H2,( H,26,27)/p-1/b19-14-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UITMIJXZWKTMHF-RGEXLXHISA-M" }, { 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 "422.11745230" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H20N3O4S-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "422.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCN1C2=CC=CC=C2)C3=NC(=O)C(=CC4=CC=C(C=C4)OCC(=O)[O-] )S3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCN1C2=CC=CC=C2)C3=NC(=O)/C(=C/C4=CC=C(C=C4)OCC(=O)[O -])/S3" }, { 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 { 111, 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 "422.11745230" } }, 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 } } }