PC-Compounds ::= { { id { id cid 19650505 }, 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, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19 }, aid2 { 13, 17, 5, 13, 35, 13, 14, 36, 6, 7, 20, 8, 21, 22, 9, 23, 24, 10, 25, 26, 11, 27, 28, 12, 29, 30, 12, 31, 32, 33, 34, 15, 16, 17, 37, 18, 38, 19, 19, 39, 40 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, 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 }, conformers { { x { { 38263, 10, -4 }, { 2, 10, 0 }, { 54265, 10, -4 }, { 52004, 10, -4 }, { 50438, 10, -4 }, { 40438, 10, -4 }, { 57509, 10, -4 }, { 33367, 10, -4 }, { 57509, 10, -4 }, { 33367, 10, -4 }, { 50438, 10, -4 }, { 40438, 10, -4 }, { 48177, 10, -4 }, { 45916, 10, -4 }, { 36002, 10, -4 }, { 49743, 10, -4 }, { 29914, 10, -4 }, { 43656, 10, -4 }, { 33741, 10, -4 }, { 46994, 10, -4 }, { 35069, 10, -4 }, { 42043, 10, -4 }, { 60609, 10, -4 }, { 63498, 10, -4 }, { 27378, 10, -4 }, { 30267, 10, -4 }, { 63498, 10, -4 }, { 60609, 10, -4 }, { 30267, 10, -4 }, { 27378, 10, -4 }, { 55807, 10, -4 }, { 48833, 10, -4 }, { 42043, 10, -4 }, { 35069, 10, -4 }, { 60412, 10, -4 }, { 58151, 10, -4 }, { 33629, 10, -4 }, { 5589, 10, -3 }, { 46028, 10, -4 }, { 29967, 10, -4 } }, y { { -218, 10, -3 }, { -2598, 10, -3 }, { 4449, 10, -4 }, { -12724, 10, -4 }, { 13687, 10, -4 }, { 13687, 10, -4 }, { 20758, 10, -4 }, { 20758, 10, -4 }, { 30758, 10, -4 }, { 30758, 10, -4 }, { 3783, 10, -3 }, { 3783, 10, -3 }, { -3485, 10, -4 }, { -20657, 10, -4 }, { -19352, 10, -4 }, { -29896, 10, -4 }, { -27285, 10, -4 }, { -3783, 10, -3 }, { -36524, 10, -4 }, { 8532, 10, -4 }, { 10587, 10, -4 }, { 7699, 10, -4 }, { 15389, 10, -4 }, { 22363, 10, -4 }, { 22363, 10, -4 }, { 15389, 10, -4 }, { 29154, 10, -4 }, { 36128, 10, -4 }, { 36128, 10, -4 }, { 29154, 10, -4 }, { 4093, 10, -3 }, { 43818, 10, -4 }, { 43818, 10, -4 }, { 4093, 10, -3 }, { 3639, 10, -4 }, { -13533, 10, -4 }, { -13624, 10, -4 }, { -30705, 10, -4 }, { -43558, 10, -4 }, { -41443, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 16, 17, 18 }, aid2 { 15, 16, 17, 18, 19, 19 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 277, 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 2 }, { 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 2 }, { 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 '00000371E07301004000000000000000000000000000000000003000 00000000180000010000001D04100000000828C1100C31C082C000008400244240008200002102 09088880086488882022C0919184200868900248C8271080800000000000000000000000000000 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-cyclooctyl-3-(3-fluorophenyl)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-cyclooctyl-3-(3-fluorophenyl)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-cyclooctyl-3-(3-fluorophenyl)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-cyclooctyl-3-(3-fluorophenyl)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-cyclooctyl-3-(3-fluorophenyl)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-cyclooctyl-3-(3-fluorophenyl)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/C15H21FN2S/c16-12-7-6-10-14(11-12)18-15(19)17-13- 8-4-2-1-3-5-9-13/h6-7,10-11,13H,1-5,8-9H2,(H2,17,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JJIGUILFLPMMBQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 45, 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 "280.14094801" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H21FN2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "280.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCCC(CCC1)NC(=S)NC2=CC(=CC=C2)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCCC(CCC1)NC(=S)NC2=CC(=CC=C2)F" }, { 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 { 562, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "280.14094801" } }, count { heavy-atom 19, 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 } } }