PC-Compounds ::= { { id { id cid 44554592 }, 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 }, element { f, f, f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 21, 21, 22 }, aid2 { 20, 20, 20, 12, 10, 12, 26, 7, 11, 8, 9, 12, 23, 24, 13, 15, 11, 16, 17, 14, 25, 18, 20, 19, 27, 21, 28, 22, 29, 19, 30, 31, 22, 32, 33 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, double, single, single, single, 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 }, conformers { { x { { 2, 10, 0 }, { 28398, 10, -4 }, { 31379, 10, -4 }, { 559, 10, -2 }, { 71884, 10, -4 }, { 71884, 10, -4 }, { 62135, 10, -4 }, { 57796, 10, -4 }, { 559, 10, -2 }, { 79702, 10, -4 }, { 79702, 10, -4 }, { 62135, 10, -4 }, { 46011, 10, -4 }, { 39777, 10, -4 }, { 59553, 10, -4 }, { 88642, 10, -4 }, { 88642, 10, -4 }, { 4343, 10, -3 }, { 53318, 10, -4 }, { 29888, 10, -4 }, { 97702, 10, -4 }, { 97702, 10, -4 }, { 52948, 10, -4 }, { 52948, 10, -4 }, { 43746, 10, -4 }, { 73264, 10, -4 }, { 65684, 10, -4 }, { 8857, 10, -3 }, { 8857, 10, -3 }, { 39564, 10, -4 }, { 55583, 10, -4 }, { 10306, 10, -3 }, { 10306, 10, -3 } }, y { { -11837, 10, -4 }, { -23216, 10, -4 }, { -3439, 10, -4 }, { 25166, 10, -4 }, { 19573, 10, -4 }, { -2897, 10, -4 }, { -672, 10, -4 }, { 8338, 10, -4 }, { -849, 10, -3 }, { 13338, 10, -4 }, { 3338, 10, -4 }, { 17348, 10, -4 }, { -7, 10, -1 }, { -14818, 10, -4 }, { -17799, 10, -4 }, { 18684, 10, -4 }, { -2009, 10, -4 }, { -24127, 10, -4 }, { -25617, 10, -4 }, { -13328, 10, -4 }, { 13546, 10, -4 }, { 313, 10, -3 }, { 12203, 10, -4 }, { 4472, 10, -4 }, { -1228, 10, -4 }, { 25617, 10, -4 }, { -18723, 10, -4 }, { 24884, 10, -4 }, { -8208, 10, -4 }, { -28974, 10, -4 }, { -31389, 10, -4 }, { 16667, 10, -4 }, { 9, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 11, 13, 14, 15, 16, 17, 18, 21 }, aid2 { 13, 15, 11, 16, 17, 14, 18, 19, 21, 22, 19, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 461, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { 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 1 }, { 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 '00000371C07B21800000000000000000000000000000000000003060 00000400000000014000001F00100000000C0881981030C082C00000A803257254008200002102 000888013074980860B2C09191942008609400C8C8071888C08E00000200000000200000040000 000040000000000000'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 "4-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,5-benzodiazepi n-2-one" }, { 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 "4-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,5-benzodiazepi n-2-one" }, { 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 "4-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,5-benzodiazepi n-2-one" }, { 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 "4-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,5-benzodiazepi n-2-one" }, { 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 "4-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,5-benzodiazepi n-2-one" }, { 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 "4-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,5-benzodiazepi n-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H11F3N2O/c17-16(18,19)11-5-3-4-10(8-11)14-9-15 (22)21-13-7-2-1-6-12(13)20-14/h1-8H,9H2,(H,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WHPYBXIVJQKEER-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 { 33, 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 "304.08234746" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H11F3N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "304.27" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C(=NC2=CC=CC=C2NC1=O)C3=CC(=CC=C3)C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C(=NC2=CC=CC=C2NC1=O)C3=CC(=CC=C3)C(F)(F)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 { 415, 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 "304.08234746" } }, count { heavy-atom 22, 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 } } }