PC-Compounds ::= { { id { id cid 18850703 }, 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 }, 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, 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, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 29 }, aid2 { 13, 16, 14, 17, 28, 29, 8, 9, 12, 10, 11, 13, 13, 17, 10, 30, 31, 11, 32, 33, 34, 35, 36, 37, 14, 15, 19, 20, 38, 17, 18, 22, 23, 21, 39, 21, 40, 41, 24, 25, 42, 43, 44, 26, 45, 27, 46, 28, 47, 28, 48, 49, 50, 51 }, 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, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 16, ltop 1, lbottom 17, right 18, rtop 22, rbottom 23, 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 }, conformers { { x { { 68446, 10, -4 }, { 59216, 10, -4 }, { 87414, 10, -4 }, { 25878, 10, -4 }, { 76537, 10, -4 }, { 76537, 10, -4 }, { 84627, 10, -4 }, { 67876, 10, -4 }, { 85197, 10, -4 }, { 67876, 10, -4 }, { 85197, 10, -4 }, { 76537, 10, -4 }, { 76537, 10, -4 }, { 67876, 10, -4 }, { 85197, 10, -4 }, { 71537, 10, -4 }, { 81537, 10, -4 }, { 65659, 10, -4 }, { 67876, 10, -4 }, { 85197, 10, -4 }, { 76537, 10, -4 }, { 55714, 10, -4 }, { 69726, 10, -4 }, { 51646, 10, -4 }, { 49836, 10, -4 }, { 41701, 10, -4 }, { 3989, 10, -3 }, { 35823, 10, -4 }, { 2, 10, 0 }, { 65756, 10, -4 }, { 61771, 10, -4 }, { 91303, 10, -4 }, { 87317, 10, -4 }, { 61771, 10, -4 }, { 65756, 10, -4 }, { 87317, 10, -4 }, { 91303, 10, -4 }, { 90566, 10, -4 }, { 62507, 10, -4 }, { 90566, 10, -4 }, { 76537, 10, -4 }, { 64062, 10, -4 }, { 72248, 10, -4 }, { 7539, 10, -3 }, { 5529, 10, -3 }, { 52357, 10, -4 }, { 39179, 10, -4 }, { 36246, 10, -4 }, { 14984, 10, -4 }, { 16356, 10, -4 }, { 25016, 10, -4 } }, y { { -19571, 10, -4 }, { 26307, 10, -4 }, { -37172, 10, -4 }, { -3299, 10, -3 }, { 16307, 10, -4 }, { -3693, 10, -4 }, { -19571, 10, -4 }, { 11307, 10, -4 }, { 11307, 10, -4 }, { 1307, 10, -4 }, { 1307, 10, -4 }, { 26307, 10, -4 }, { -13693, 10, -4 }, { 31307, 10, -4 }, { 31307, 10, -4 }, { -29081, 10, -4 }, { -29081, 10, -4 }, { -37172, 10, -4 }, { 41307, 10, -4 }, { 41307, 10, -4 }, { 46307, 10, -4 }, { -36126, 10, -4 }, { -46307, 10, -4 }, { -26991, 10, -4 }, { -44216, 10, -4 }, { -25946, 10, -4 }, { -43171, 10, -4 }, { -34036, 10, -4 }, { -41081, 10, -4 }, { 17133, 10, -4 }, { 1023, 10, -3 }, { 1023, 10, -3 }, { 17133, 10, -4 }, { 2384, 10, -4 }, { -4519, 10, -4 }, { -4519, 10, -4 }, { 2384, 10, -4 }, { 28207, 10, -4 }, { 44407, 10, -4 }, { 44407, 10, -4 }, { 52507, 10, -4 }, { -48829, 10, -4 }, { -51971, 10, -4 }, { -43785, 10, -4 }, { -21975, 10, -4 }, { -4988, 10, -3 }, { -20282, 10, -4 }, { -48187, 10, -4 }, { -37436, 10, -4 }, { -46096, 10, -4 }, { -44725, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 14, 15, 19, 20, 22, 22, 24, 25, 26, 27 }, aid2 { 14, 15, 19, 20, 21, 21, 24, 25, 26, 27, 28, 28 } } } } } }, 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 { 667, 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 4 }, { 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 80000000000000014000001F04000000000C0CC1D80E33C683000408A802255274008218016122 100988000E6CC80C6622C4B99B94302864C011C8E90790C0800E20000000000000004000000000 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)-2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[1-(4-methoxyp henyl)ethylidene]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-[1-(4-methoxyp henyl)ethylidene]-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-[1-(4-m ethoxyphenyl)ethylidene]-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-[1-(4-methoxyp henyl)ethylidene]-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-[1-(4-methoxyp henyl)ethylidene]-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)-2-[4-(2-fluorophenyl)piperazino]-5-[1-(4-methoxypheny l)ethylidene]-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/C22H22FN3O2S/c1-15(16-7-9-17(28-2)10-8-16)20-21(2 7)24-22(29-20)26-13-11-25(12-14-26)19-6-4-3-5-18(19)23/h3-10H,11-14H2,1-2H3/b2 0-15-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IQLFKJHIUOEUDD-HKWRFOASSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 47, 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 "411.14167629" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H22FN3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "411.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=C1C(=O)N=C(S1)N2CCN(CC2)C3=CC=CC=C3F)C4=CC=C(C=C4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C/C(=C/1\C(=O)N=C(S1)N2CCN(CC2)C3=CC=CC=C3F)/C4=CC=C(C=C4) OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "411.14167629" } }, count { heavy-atom 29, 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 } } }