PC-Compounds ::= { { id { id cid 9566138 }, 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 }, element { s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 27, 24, 11, 15, 7, 7, 20, 27, 37, 17, 9, 21, 27, 40, 11, 12, 13, 14, 18, 28, 19, 29, 16, 30, 16, 21, 31, 18, 19, 32, 33, 22, 23, 34, 24, 35, 25, 36, 26, 26, 38, 39 }, order { double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 8, ltop -1, lbottom 9, right 21, rtop 15, rbottom 34, 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 }, conformers { { x { { 41989, 10, -4 }, { 54191, 10, -4 }, { 32575, 10, -4 }, { 49325, 10, -4 }, { 32005, 10, -4 }, { 26166, 10, -4 }, { 40665, 10, -4 }, { 33854, 10, -4 }, { 27976, 10, -4 }, { 40665, 10, -4 }, { 40665, 10, -4 }, { 32005, 10, -4 }, { 49325, 10, -4 }, { 48755, 10, -4 }, { 35665, 10, -4 }, { 45665, 10, -4 }, { 40665, 10, -4 }, { 32005, 10, -4 }, { 49325, 10, -4 }, { 30233, 10, -4 }, { 29787, 10, -4 }, { 40179, 10, -4 }, { 24356, 10, -4 }, { 44246, 10, -4 }, { 28423, 10, -4 }, { 38368, 10, -4 }, { 32044, 10, -4 }, { 26635, 10, -4 }, { 54694, 10, -4 }, { 54652, 10, -4 }, { 49309, 10, -4 }, { 26635, 10, -4 }, { 54694, 10, -4 }, { 23621, 10, -4 }, { 43823, 10, -4 }, { 1819, 10, -3 }, { 2, 10, 0 }, { 24779, 10, -4 }, { 4089, 10, -3 }, { 2181, 10, -3 } }, y { { 30717, 10, -4 }, { 58123, 10, -4 }, { -1429, 10, -3 }, { -65168, 10, -4 }, { -65168, 10, -4 }, { 37762, 10, -4 }, { -60168, 10, -4 }, { 12446, 10, -4 }, { 20536, 10, -4 }, { -30168, 10, -4 }, { -20168, 10, -4 }, { -35168, 10, -4 }, { -35168, 10, -4 }, { -1429, 10, -3 }, { -478, 10, -3 }, { -478, 10, -3 }, { -50168, 10, -4 }, { -45168, 10, -4 }, { -45168, 10, -4 }, { 46897, 10, -4 }, { 331, 10, -3 }, { 47942, 10, -4 }, { 54987, 10, -4 }, { 57078, 10, -4 }, { 64123, 10, -4 }, { 65168, 10, -4 }, { 29672, 10, -4 }, { -32068, 10, -4 }, { -32068, 10, -4 }, { -16206, 10, -4 }, { 236, 10, -4 }, { -48268, 10, -4 }, { -48268, 10, -4 }, { 2662, 10, -4 }, { 42927, 10, -4 }, { 54339, 10, -4 }, { 37114, 10, -4 }, { 69139, 10, -4 }, { 70832, 10, -4 }, { 19888, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 10, 10, 11, 12, 13, 14, 15, 17, 17, 20, 20, 22, 23, 24, 25 }, aid2 { 11, 15, 12, 13, 14, 18, 19, 16, 16, 18, 19, 22, 23, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 551, 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 2 }, { 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 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 "2021.05.07" }, value binary '00000371C07BB1004000000000000000000000000001200000003060 0000000000000001D000001F041C0000000C0CC1980C31C482F24440AD02B47343049208002522 092C8801266CDA8C26B2C4B59B863928F4D81348E9A798D9F19E08000000000000001000000000 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 "1-(3-fluorophenyl)-3-[(E)-[5-(4-nitrophenyl)-2-furyl]methy leneamino]thiourea" }, { 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 "1-(3-fluorophenyl)-3-[(E)-[5-(4-nitrophenyl)-2-furanyl]met hylideneamino]thiourea" }, { 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 "1-(3-fluorophenyl)-3-[(E)-[5-(4-nitrophenyl)furan-2 -yl]methylideneamino]thiourea" }, { 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 "1-(3-fluorophenyl)-3-[(E)-[5-(4-nitrophenyl)furan-2-yl]met hylideneamino]thiourea" }, { 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 "1-(3-fluorophenyl)-3-[(E)-[5-(4-nitrophenyl)furan-2-yl]met hylideneamino]thiourea" }, { 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 "1-(3-fluorophenyl)-3-[(E)-[5-(4-nitrophenyl)-2-furyl]methy leneamino]thiourea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H13FN4O3S/c19-13-2-1-3-14(10-13)21-18(27)22-20 -11-16-8-9-17(26-16)12-4-6-15(7-5-12)23(24)25/h1-11H,(H2,21,22,27)/b20-11+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XWYHGSPVUGDYGI-RGVLZGJSSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 41, 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 "384.06923963" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H13FN4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "384.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC(=C1)F)NC(=S)NN=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O) [O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC(=C1)F)NC(=S)N/N=C/C2=CC=C(O2)C3=CC=C(C=C3)[N+](= 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 "2021.05.07" }, value fval { 128, 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 "384.06923963" } }, count { heavy-atom 27, 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 } } }