PC-Compounds ::= { { id { id cid 20111442 }, 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, 57, 58 }, element { s, f, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 13, 16, 14, 19, 25, 28, 8, 9, 12, 10, 11, 13, 13, 19, 10, 35, 36, 11, 37, 38, 39, 40, 41, 42, 14, 15, 17, 18, 43, 19, 21, 20, 44, 20, 45, 46, 22, 47, 23, 24, 26, 48, 27, 49, 26, 27, 50, 51, 29, 52, 53, 30, 31, 32, 54, 33, 55, 34, 56, 34, 57, 58 }, order { single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 16, ltop 1, lbottom 19, right 21, rtop 22, rbottom 47, 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, 55, 56, 57, 58 }, conformers { { x { { 98282, 10, -4 }, { 89052, 10, -4 }, { 11725, 10, -3 }, { 55714, 10, -4 }, { 106372, 10, -4 }, { 106372, 10, -4 }, { 114462, 10, -4 }, { 97712, 10, -4 }, { 115032, 10, -4 }, { 97712, 10, -4 }, { 115032, 10, -4 }, { 106372, 10, -4 }, { 106372, 10, -4 }, { 97712, 10, -4 }, { 115032, 10, -4 }, { 101372, 10, -4 }, { 97712, 10, -4 }, { 115032, 10, -4 }, { 111372, 10, -4 }, { 106372, 10, -4 }, { 95494, 10, -4 }, { 85549, 10, -4 }, { 81482, 10, -4 }, { 79671, 10, -4 }, { 65659, 10, -4 }, { 71537, 10, -4 }, { 69726, 10, -4 }, { 49836, 10, -4 }, { 3989, 10, -3 }, { 34013, 10, -4 }, { 35823, 10, -4 }, { 24067, 10, -4 }, { 25878, 10, -4 }, { 2, 10, 0 }, { 95592, 10, -4 }, { 91606, 10, -4 }, { 121138, 10, -4 }, { 117153, 10, -4 }, { 91606, 10, -4 }, { 95592, 10, -4 }, { 117153, 10, -4 }, { 121138, 10, -4 }, { 120402, 10, -4 }, { 92343, 10, -4 }, { 120402, 10, -4 }, { 106372, 10, -4 }, { 98016, 10, -4 }, { 85126, 10, -4 }, { 82193, 10, -4 }, { 69015, 10, -4 }, { 66082, 10, -4 }, { 48127, 10, -4 }, { 55408, 10, -4 }, { 36534, 10, -4 }, { 39467, 10, -4 }, { 20423, 10, -4 }, { 23356, 10, -4 }, { 13834, 10, -4 } }, y { { -18662, 10, -4 }, { 27216, 10, -4 }, { -36262, 10, -4 }, { -32081, 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 }, { -26082, 10, -4 }, { -43307, 10, -4 }, { -33126, 10, -4 }, { -25036, 10, -4 }, { -42262, 10, -4 }, { -40171, 10, -4 }, { -39126, 10, -4 }, { -47216, 10, -4 }, { -29991, 10, -4 }, { -46171, 10, -4 }, { -28945, 10, -4 }, { -37036, 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 }, { 45316, 10, -4 }, { 45316, 10, -4 }, { 53416, 10, -4 }, { -41926, 10, -4 }, { -21066, 10, -4 }, { -48971, 10, -4 }, { -19372, 10, -4 }, { -47278, 10, -4 }, { -46131, 10, -4 }, { -42889, 10, -4 }, { -5288, 10, -3 }, { -24975, 10, -4 }, { -51187, 10, -4 }, { -23281, 10, -4 }, { -36387, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 14, 15, 17, 18, 22, 22, 23, 24, 25, 25, 29, 29, 30, 31, 32, 33 }, aid2 { 14, 15, 17, 18, 20, 20, 23, 24, 26, 27, 26, 27, 30, 31, 32, 33, 34, 34 } } } } } }, 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 { 753, 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 "2021.10.14" }, value ival 5 }, { 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 0 }, { 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 6 }, { 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 '00000371E07B31004000000000000000000000000001000000003C60 C1000000000000015000001F04000000000C0CE1D80E31C683000408A802255274008218016122 100988000E6CC80C6622C4B99B963828E4C011C8E98790C0200E20000000000000004000000000 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 "(5Z)-5-[(4-benzyloxyphenyl)methylene]-2-[4-(2-fluorophenyl )piperazin-1-yl]thiazol-4-one" }, { 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 "(5Z)-2-[4-(2-fluorophenyl)-1-piperazinyl]-5-[(4-phenylmeth oxyphenyl)methylidene]-4-thiazolone" }, { 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 "(5Z)-2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(4-phe nylmethoxyphenyl)methylidene]-1,3-thiazol-4-one" }, { 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 "(5Z)-2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(4-phenylmeth oxyphenyl)methylidene]-1,3-thiazol-4-one" }, { 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 "(5Z)-2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(4-phenylmeth oxyphenyl)methylidene]-1,3-thiazol-4-one" }, { 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 "(5Z)-5-(4-benzoxybenzylidene)-2-[4-(2-fluorophenyl)piperaz ino]-2-thiazolin-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H24FN3O2S/c28-23-8-4-5-9-24(23)30-14-16-31(17- 15-30)27-29-26(32)25(34-27)18-20-10-12-22(13-11-20)33-19-21-6-2-1-3-7-21/h1-13 ,18H,14-17,19H2/b25-18-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WYKWAFQIQFBWAB-BWAHOGKJSA-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 "473.15732635" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H24FN3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "473.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1C2=CC=CC=C2F)C3=NC(=O)C(=CC4=CC=C(C=C4)OCC5=CC=CC =C5)S3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1C2=CC=CC=C2F)C3=NC(=O)/C(=C/C4=CC=C(C=C4)OCC5=CC= CC=C5)/S3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 704, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "473.15732635" } }, count { heavy-atom 34, 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 } } }