PC-Compounds ::= { { id { id cid 9595032 }, 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 { cl, s, o, o, o, o, n, 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, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 19, 20, 20, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 30, 31, 31, 33, 34, 34, 34 }, aid2 { 32, 18, 19, 25, 34, 21, 35, 54, 35, 12, 18, 18, 20, 41, 10, 21, 48, 33, 12, 14, 15, 19, 16, 17, 21, 16, 36, 17, 37, 38, 39, 40, 23, 24, 26, 27, 33, 30, 42, 31, 43, 28, 29, 28, 44, 29, 45, 46, 47, 32, 49, 32, 50, 51, 35, 52, 53 }, order { single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop -1, lbottom 9, right 33, rtop 22, rbottom 51, 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, 54 }, conformers { { x { { 42436, 10, -4 }, { 42044, 10, -4 }, { 54364, 10, -4 }, { 28384, 10, -4 }, { 71685, 10, -4 }, { 54364, 10, -4 }, { 28954, 10, -4 }, { 26166, 10, -4 }, { 45704, 10, -4 }, { 45704, 10, -4 }, { 37044, 10, -4 }, { 37044, 10, -4 }, { 37044, 10, -4 }, { 28384, 10, -4 }, { 45704, 10, -4 }, { 28384, 10, -4 }, { 45704, 10, -4 }, { 32044, 10, -4 }, { 45134, 10, -4 }, { 30233, 10, -4 }, { 37044, 10, -4 }, { 54364, 10, -4 }, { 40179, 10, -4 }, { 24356, 10, -4 }, { 54364, 10, -4 }, { 63025, 10, -4 }, { 45704, 10, -4 }, { 63025, 10, -4 }, { 45704, 10, -4 }, { 44246, 10, -4 }, { 28423, 10, -4 }, { 38368, 10, -4 }, { 54364, 10, -4 }, { 63025, 10, -4 }, { 63025, 10, -4 }, { 23014, 10, -4 }, { 51074, 10, -4 }, { 23014, 10, -4 }, { 51074, 10, -4 }, { 51031, 10, -4 }, { 2, 10, 0 }, { 43823, 10, -4 }, { 1819, 10, -3 }, { 68394, 10, -4 }, { 40335, 10, -4 }, { 68394, 10, -4 }, { 40335, 10, -4 }, { 51074, 10, -4 }, { 50412, 10, -4 }, { 24779, 10, -4 }, { 59734, 10, -4 }, { 6913, 10, -3 }, { 65145, 10, -4 }, { 71685, 10, -4 } }, y { { 9311, 10, -3 }, { 48478, 10, -4 }, { -6691, 10, -3 }, { -1191, 10, -3 }, { -8691, 10, -3 }, { -8691, 10, -3 }, { 38968, 10, -4 }, { 56568, 10, -4 }, { -1191, 10, -3 }, { -2191, 10, -3 }, { 2309, 10, -3 }, { 3309, 10, -3 }, { 309, 10, -3 }, { 1809, 10, -3 }, { 1809, 10, -3 }, { 809, 10, -3 }, { 809, 10, -3 }, { 48478, 10, -4 }, { 38968, 10, -4 }, { 65704, 10, -4 }, { -691, 10, -3 }, { -3691, 10, -3 }, { 66749, 10, -4 }, { 73794, 10, -4 }, { -5691, 10, -3 }, { -4191, 10, -3 }, { -4191, 10, -3 }, { -5191, 10, -3 }, { -5191, 10, -3 }, { 75885, 10, -4 }, { 8293, 10, -3 }, { 83975, 10, -4 }, { -2691, 10, -3 }, { -7191, 10, -3 }, { -8191, 10, -3 }, { 2119, 10, -3 }, { 2119, 10, -3 }, { 499, 10, -3 }, { 499, 10, -3 }, { 37052, 10, -4 }, { 5592, 10, -3 }, { 61733, 10, -4 }, { 73146, 10, -4 }, { -3881, 10, -3 }, { -3881, 10, -3 }, { -5501, 10, -3 }, { -5501, 10, -3 }, { -881, 10, -3 }, { 76533, 10, -4 }, { 87945, 10, -4 }, { -2381, 10, -3 }, { -72987, 10, -4 }, { -66084, 10, -4 }, { -9311, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 7, 7, 11, 11, 12, 13, 13, 14, 15, 20, 20, 22, 22, 23, 24, 25, 25, 26, 27, 30, 31 }, aid2 { 18, 19, 12, 18, 14, 15, 19, 16, 17, 16, 17, 23, 24, 26, 27, 30, 31, 28, 29, 28, 29, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 72, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07BB8004400000000000000000000000001600000003060 C000000000000001D400001E06180800000C0EE5DE26B1DF92EA1608AC0335F37C0292F8A9652F 391B8835766ED88D26B2E5BF9F863928ECD8134BE9A798C8C08E6000400000000000C000800000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[(E)-[[4-[2-(4-chloroanilino)thiazol-4-yl]benzoyl]hyd razono]methyl]phenoxy]acetic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[(E)-[[[4-[2-(4-chloroanilino)-4-thiazolyl]phenyl]-ox omethyl]hydrazinylidene]methyl]phenoxy]acetic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[(E)-[[4-[2-(4-chloroanilino)-1,3-thiazol-4-yl ]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[(E)-[[4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]benzoy l]hydrazinylidene]methyl]phenoxy]acetic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[(E)-[[4-[2-[(4-chlorophenyl)amino]-1,3-thiazol-4-yl] phenyl]carbonylhydrazinylidene]methyl]phenoxy]ethanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[(E)-[[4-[2-(4-chloroanilino)thiazol-4-yl]benzoyl]hyd razono]methyl]phenoxy]acetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H19ClN4O4S/c26-19-7-9-20(10-8-19)28-25-29-22(1 5-35-25)17-3-5-18(6-4-17)24(33)30-27-13-16-1-11-21(12-2-16)34-14-23(31)32/h1-1 3,15H,14H2,(H,28,29)(H,30,33)(H,31,32)/b27-13+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "TXWSATBBJRPVTL-UVHMKAGCSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 56, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "506.0815540" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H19ClN4O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "507.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=CC=C1C=NNC(=O)C2=CC=C(C=C2)C3=CSC(=N3)NC4=CC=C(C=C4 )Cl)OCC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=CC=C1/C=N/NC(=O)C2=CC=C(C=C2)C3=CSC(=N3)NC4=CC=C(C= C4)Cl)OCC(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 141, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "506.0815540" } }, count { heavy-atom 35, 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 } } }