PC-Compounds ::= { { id { id cid 70697687 }, 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 }, element { br, br, cl, f, f, f, o, o, n, n, n, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 29 }, aid2 { 27, 28, 24, 30, 30, 30, 20, 21, 15, 16, 19, 17, 18, 20, 13, 14, 20, 21, 22, 41, 27, 28, 17, 31, 32, 18, 33, 34, 35, 36, 37, 38, 21, 39, 40, 23, 24, 25, 42, 26, 29, 30, 29, 43, 28, 44 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, 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, 41, 42, 43, 44 }, conformers { { x { { 2, 10, 0 }, { 41756, 10, -4 }, { 915, 10, -2 }, { 48198, 10, -4 }, { 61859, 10, -4 }, { 51859, 10, -4 }, { 22218, 10, -4 }, { 56859, 10, -4 }, { 56859, 10, -4 }, { 39538, 10, -4 }, { 30878, 10, -4 }, { 74179, 10, -4 }, { 22788, 10, -4 }, { 38968, 10, -4 }, { 56859, 10, -4 }, { 48198, 10, -4 }, { 48198, 10, -4 }, { 39538, 10, -4 }, { 65519, 10, -4 }, { 30878, 10, -4 }, { 65519, 10, -4 }, { 74179, 10, -4 }, { 65519, 10, -4 }, { 82839, 10, -4 }, { 65519, 10, -4 }, { 82839, 10, -4 }, { 25878, 10, -4 }, { 35878, 10, -4 }, { 74179, 10, -4 }, { 56859, 10, -4 }, { 62964, 10, -4 }, { 58979, 10, -4 }, { 44213, 10, -4 }, { 52184, 10, -4 }, { 52184, 10, -4 }, { 44213, 10, -4 }, { 33432, 10, -4 }, { 37418, 10, -4 }, { 71625, 10, -4 }, { 67639, 10, -4 }, { 79548, 10, -4 }, { 6015, 10, -3 }, { 88209, 10, -4 }, { 74179, 10, -4 } }, y { { 53569, 10, -4 }, { 53569, 10, -4 }, { -24909, 10, -4 }, { -49909, 10, -4 }, { -53569, 10, -4 }, { -36249, 10, -4 }, { 15091, 10, -4 }, { -14909, 10, -4 }, { 5091, 10, -4 }, { 15091, 10, -4 }, { 30091, 10, -4 }, { -14909, 10, -4 }, { 35969, 10, -4 }, { 35969, 10, -4 }, { 15091, 10, -4 }, { 91, 10, -4 }, { 20091, 10, -4 }, { 5091, 10, -4 }, { 91, 10, -4 }, { 20091, 10, -4 }, { -9909, 10, -4 }, { -24909, 10, -4 }, { -29909, 10, -4 }, { -29909, 10, -4 }, { -39909, 10, -4 }, { -39909, 10, -4 }, { 45479, 10, -4 }, { 45479, 10, -4 }, { -44909, 10, -4 }, { -44909, 10, -4 }, { 14014, 10, -4 }, { 20917, 10, -4 }, { -4659, 10, -4 }, { -4659, 10, -4 }, { 2484, 10, -3 }, { 2484, 10, -3 }, { 6167, 10, -4 }, { -735, 10, -4 }, { -986, 10, -4 }, { 5917, 10, -4 }, { -11809, 10, -4 }, { -26809, 10, -4 }, { -43009, 10, -4 }, { -51109, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 13, 14, 22, 22, 23, 24, 25, 26, 27 }, aid2 { 13, 14, 27, 28, 23, 24, 25, 26, 29, 29, 28 } } } } } }, 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 { 631, 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 8 }, { 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 3 }, { 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 '00000371C07BB1800418000000000000000000000001600000003C40 0000000000000001C000001F02580000013C0AC19A3431C093C00000AA02257250009204042117 001E8800887688886022C193B1D42008609E02C8C8071080000E04000040000000100800008000 000020000000000000'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 "N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(4,5-dibromotr iazole-2-carbonyl)piperazin-1-yl]acetamide" }, { 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 "N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[(4,5-dibromo- 2-triazolyl)-oxomethyl]-1-piperazinyl]acetamide" }, { 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 "N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(4,5-di bromotriazole-2-carbonyl)piperazin-1-yl]acetamide" }, { 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 "N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(4,5-dibromotr iazole-2-carbonyl)piperazin-1-yl]acetamide" }, { 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 "2-[4-[[4,5-bis(bromanyl)-1,2,3-triazol-2-yl]carbonyl]piper azin-1-yl]-N-[2-chloranyl-5-(trifluoromethyl)phenyl]ethanamide" }, { 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 "N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(4,5-dibromotr iazole-2-carbonyl)piperazino]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H14Br2ClF3N6O2/c17-13-14(18)25-28(24-13)15(30) 27-5-3-26(4-6-27)8-12(29)23-11-7-9(16(20,21)22)1-2-10(11)19/h1-2,7H,3-6,8H2,(H ,23,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KEBRMXCHSKDDBI-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 { 44, 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 "573.91651" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H14Br2ClF3N6O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "574.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCN1CC(=O)NC2=C(C=CC(=C2)C(F)(F)F)Cl)C(=O)N3N=C(C(=N3 )Br)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCN1CC(=O)NC2=C(C=CC(=C2)C(F)(F)F)Cl)C(=O)N3N=C(C(=N3 )Br)Br" }, { 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 { 834, 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 "571.91856" } }, count { heavy-atom 30, 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 } } }