PC-Compounds ::= { { id { id cid 1517824 }, 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, f, f, f, 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, 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, 2, 3, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 22, 22, 23, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29, 29, 29, 31, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 21, 20, 36, 36, 36, 24, 30, 58, 30, 13, 14, 17, 15, 16, 21, 19, 25, 26, 21, 28, 50, 15, 37, 38, 16, 39, 40, 41, 42, 43, 44, 18, 20, 19, 45, 22, 23, 23, 24, 46, 27, 29, 47, 48, 27, 49, 30, 31, 32, 51, 52, 53, 33, 54, 34, 55, 35, 36, 35, 56, 57 }, order { double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, 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, 56, 57, 58 }, conformers { { x { { 55923, 10, -4 }, { 81807, 10, -4 }, { 30038, 10, -4 }, { 2, 10, 0 }, { 4, 10, 0 }, { 117108, 10, -4 }, { 143089, 10, -4 }, { 134429, 10, -4 }, { 81807, 10, -4 }, { 64525, 10, -4 }, { 117108, 10, -4 }, { 47205, 10, -4 }, { 81845, 10, -4 }, { 73127, 10, -4 }, { 73204, 10, -4 }, { 64486, 10, -4 }, { 90448, 10, -4 }, { 99509, 10, -4 }, { 108448, 10, -4 }, { 90448, 10, -4 }, { 55884, 10, -4 }, { 108448, 10, -4 }, { 99509, 10, -4 }, { 117108, 10, -4 }, { 117108, 10, -4 }, { 125768, 10, -4 }, { 125768, 10, -4 }, { 38564, 10, -4 }, { 125768, 10, -4 }, { 134429, 10, -4 }, { 38602, 10, -4 }, { 29884, 10, -4 }, { 29961, 10, -4 }, { 21243, 10, -4 }, { 21282, 10, -4 }, { 3, 10, 0 }, { 83988, 10, -4 }, { 87947, 10, -4 }, { 77094, 10, -4 }, { 69124, 10, -4 }, { 69238, 10, -4 }, { 77208, 10, -4 }, { 62344, 10, -4 }, { 58385, 10, -4 }, { 9958, 10, -3 }, { 9958, 10, -3 }, { 111002, 10, -4 }, { 114988, 10, -4 }, { 131138, 10, -4 }, { 47181, 10, -4 }, { 122668, 10, -4 }, { 131138, 10, -4 }, { 128868, 10, -4 }, { 43984, 10, -4 }, { 2986, 10, -3 }, { 15862, 10, -4 }, { 15925, 10, -4 }, { 148458, 10, -4 } }, y { { -15121, 10, -4 }, { 30462, 10, -4 }, { -40221, 10, -4 }, { -30259, 10, -4 }, { -30182, 10, -4 }, { 40221, 10, -4 }, { 25221, 10, -4 }, { 40221, 10, -4 }, { 9979, 10, -4 }, { -87, 10, -4 }, { 10221, 10, -4 }, { -154, 10, -4 }, { -21, 10, -4 }, { 14946, 10, -4 }, { -5054, 10, -4 }, { 9912, 10, -4 }, { 15013, 10, -4 }, { 9874, 10, -4 }, { 15221, 10, -4 }, { 25429, 10, -4 }, { -5121, 10, -4 }, { 25221, 10, -4 }, { 30567, 10, -4 }, { 30221, 10, -4 }, { 221, 10, -4 }, { 15221, 10, -4 }, { 25221, 10, -4 }, { -5188, 10, -4 }, { -4779, 10, -4 }, { 30221, 10, -4 }, { -15188, 10, -4 }, { -221, 10, -4 }, { -20221, 10, -4 }, { -5254, 10, -4 }, { -15254, 10, -4 }, { -30221, 10, -4 }, { -5839, 10, -4 }, { 1079, 10, -4 }, { 19711, 10, -4 }, { 1968, 10, -3 }, { -9819, 10, -4 }, { -9788, 10, -4 }, { 1573, 10, -3 }, { 8812, 10, -4 }, { 3675, 10, -4 }, { 36767, 10, -4 }, { 1297, 10, -4 }, { -5605, 10, -4 }, { 12121, 10, -4 }, { 6046, 10, -4 }, { -10149, 10, -4 }, { -7879, 10, -4 }, { 59, 10, -3 }, { -18267, 10, -4 }, { 5979, 10, -4 }, { -2175, 10, -4 }, { -18375, 10, -4 }, { 28321, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 17, 17, 18, 19, 20, 22, 22, 24, 26, 28, 28, 31, 32, 33, 34 }, aid2 { 19, 26, 18, 20, 19, 22, 23, 23, 24, 27, 27, 31, 32, 33, 34, 35, 35 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 893, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07BB1C04000000000000000000000000000000000003C60 81000000000000814000001F04100800000C0CC1981C33C883C002008C02A4D648008200002502 090888010864C888643EC8D5D19461886CB002C8D9E798D9A39E08000040040200001000008008 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-ethyl-6-fluoro-4-oxo-7-[4-[[3-(trifluoromethyl)phenyl]ca rbamothioyl]piperazin-1-yl]quinoline-3-carboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-ethyl-6-fluoro-4-oxo-7-[4-[sulfanylidene-[3-(trifluorome thyl)anilino]methyl]-1-piperazinyl]-3-quinolinecarboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-ethyl-6-fluoro-4-oxo-7-[4-[[3-(trifluoromethyl)phenyl]ca rbamothioyl]piperazin-1-yl]quinoline-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-ethyl-6-fluoro-4-oxo-7-[4-[[3-(trifluoromethyl)phenyl]ca rbamothioyl]piperazin-1-yl]quinoline-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-ethyl-6-fluoranyl-4-oxidanylidene-7-[4-[[3-(trifluoromet hyl)phenyl]carbamothioyl]piperazin-1-yl]quinoline-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-ethyl-6-fluoro-4-keto-7-[4-[[3-(trifluoromethyl)phenyl]t hiocarbamoyl]piperazino]quinoline-3-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C24H22F4N4O3S/c1-2-30-13-17(22(34)35)21(33)16-11- 18(25)20(12-19(16)30)31-6-8-32(9-7-31)23(36)29-15-5-3-4-14(10-15)24(26,27)28/h 3-5,10-13H,2,6-9H2,1H3,(H,29,36)(H,34,35)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "NVVFYXZOZIFYAE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "522.13487440" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H22F4N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "522.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C(=S)NC4=CC=CC(=C4)C (F)(F)F)F)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C(=S)NC4=CC=CC(=C4)C (F)(F)F)F)C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 108, 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 "522.13487440" } }, count { heavy-atom 36, 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 } } }