PC-Compounds ::= { { id { id cid 42608819 }, 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 { f, f, f, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 33, 33, 33, 15, 9, 24, 10, 11, 14, 12, 13, 15, 24, 26, 26, 12, 34, 35, 13, 36, 37, 38, 39, 40, 41, 16, 18, 17, 21, 22, 19, 42, 43, 20, 44, 24, 45, 46, 23, 25, 23, 47, 48, 49, 50, 51, 52, 53, 54, 27, 28, 29, 30, 55, 31, 56, 32, 33, 32, 57, 58 }, order { single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 25218, 10, -4 }, { 21558, 10, -4 }, { 35218, 10, -4 }, { 70172, 10, -4 }, { 42539, 10, -4 }, { 48025, 10, -4 }, { 5616, 10, -3 }, { 55629, 10, -4 }, { 39449, 10, -4 }, { 5797, 10, -3 }, { 42147, 10, -4 }, { 62038, 10, -4 }, { 46215, 10, -4 }, { 43958, 10, -4 }, { 60227, 10, -4 }, { 49836, 10, -4 }, { 54349, 10, -4 }, { 34013, 10, -4 }, { 58417, 10, -4 }, { 29945, 10, -4 }, { 45768, 10, -4 }, { 59781, 10, -4 }, { 35823, 10, -4 }, { 52539, 10, -4 }, { 2, 10, 0 }, { 47539, 10, -4 }, { 47539, 10, -4 }, { 38879, 10, -4 }, { 56199, 10, -4 }, { 38879, 10, -4 }, { 56199, 10, -4 }, { 47539, 10, -4 }, { 30218, 10, -4 }, { 63986, 10, -4 }, { 57538, 10, -4 }, { 3784, 10, -3 }, { 37007, 10, -4 }, { 66345, 10, -4 }, { 67178, 10, -4 }, { 40199, 10, -4 }, { 46647, 10, -4 }, { 50042, 10, -4 }, { 49209, 10, -4 }, { 30368, 10, -4 }, { 62724, 10, -4 }, { 63557, 10, -4 }, { 49413, 10, -4 }, { 59133, 10, -4 }, { 65947, 10, -4 }, { 60429, 10, -4 }, { 33301, 10, -4 }, { 20648, 10, -4 }, { 13834, 10, -4 }, { 19352, 10, -4 }, { 33509, 10, -4 }, { 61569, 10, -4 }, { 61569, 10, -4 }, { 47539, 10, -4 } }, y { { -49768, 10, -4 }, { -63428, 10, -4 }, { -67089, 10, -4 }, { 11231, 10, -4 }, { -1304, 10, -3 }, { 39682, 10, -4 }, { 21411, 10, -4 }, { -22551, 10, -4 }, { -22551, 10, -4 }, { 38637, 10, -4 }, { 31592, 10, -4 }, { 29502, 10, -4 }, { 22457, 10, -4 }, { 48818, 10, -4 }, { 12276, 10, -4 }, { 56908, 10, -4 }, { 4186, 10, -4 }, { 49863, 10, -4 }, { -495, 10, -3 }, { 58998, 10, -4 }, { 66043, 10, -4 }, { 55863, 10, -4 }, { 67089, 10, -4 }, { -1304, 10, -3 }, { 60044, 10, -4 }, { -28428, 10, -4 }, { -38428, 10, -4 }, { -43428, 10, -4 }, { -43428, 10, -4 }, { -53428, 10, -4 }, { -53428, 10, -4 }, { -58428, 10, -4 }, { -58428, 10, -4 }, { 40137, 10, -4 }, { 44822, 10, -4 }, { 36052, 10, -4 }, { 28125, 10, -4 }, { 25042, 10, -4 }, { 32968, 10, -4 }, { 20957, 10, -4 }, { 16272, 10, -4 }, { 8646, 10, -4 }, { 719, 10, -4 }, { 44847, 10, -4 }, { -941, 10, -3 }, { -1483, 10, -4 }, { 71059, 10, -4 }, { 49696, 10, -4 }, { 55214, 10, -4 }, { 62029, 10, -4 }, { 72753, 10, -4 }, { 6621, 10, -3 }, { 60692, 10, -4 }, { 53878, 10, -4 }, { -40328, 10, -4 }, { -40328, 10, -4 }, { -56528, 10, -4 }, { -64628, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 8, 8, 9, 14, 14, 16, 18, 20, 21, 27, 27, 28, 29, 30, 31 }, aid2 { 9, 24, 24, 26, 26, 16, 18, 21, 20, 23, 23, 28, 29, 30, 31, 32, 32 } } } } } }, 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 { 656, 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 0 }, { 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 5 }, { 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 '00000371E07BB1800000000000000000000000000001600000003C60 8000000000000001D000001F00040000000C08C19B1433D087181000A902277276008280092102 A02988213864988868B2C09991942008648702C8C8073780400E40000240000200008000048000 040000000000000000'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-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[3-[3-(trifluor omethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-1-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 "1-[4-(2,5-dimethylphenyl)-1-piperazinyl]-3-[3-[3-(trifluor omethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-propanone" }, { 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-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[3-[3-(trifluor omethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-1-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 "1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[3-[3-(trifluor omethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-1-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 "1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[3-[3-(trifluor omethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-1-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 "1-[4-(2,5-dimethylphenyl)piperazino]-3-[3-[3-(trifluoromet hyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-1-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/C24H25F3N4O2/c1-16-6-7-17(2)20(14-16)30-10-12-31( 13-11-30)22(32)9-8-21-28-23(29-33-21)18-4-3-5-19(15-18)24(25,26)27/h3-7,14-15H ,8-13H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MZIVXDQLDBSDCL-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 { 47, 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 "458.19296054" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H25F3N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "458.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=C(C=C1)C)N2CCN(CC2)C(=O)CCC3=NC(=NO3)C4=CC(=CC=C4) 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 "CC1=CC(=C(C=C1)C)N2CCN(CC2)C(=O)CCC3=NC(=NO3)C4=CC(=CC=C4) 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 { 625, 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 "458.19296054" } }, count { heavy-atom 33, 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 } } }