PC-Compounds ::= { { id { id cid 2973195 }, 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 }, element { f, f, f, o, o, o, o, 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, 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, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 33, 33, 33, 16, 17, 19, 20, 26, 11, 12, 19, 14, 18, 21, 26, 27, 49, 16, 34, 35, 17, 36, 37, 15, 18, 20, 15, 22, 23, 38, 39, 40, 41, 42, 20, 26, 43, 44, 24, 45, 25, 46, 25, 47, 48, 28, 29, 30, 50, 31, 51, 32, 33, 32, 53, 52 }, order { single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 79059, 10, -4 }, { 91671, 10, -4 }, { 9807, 10, -3 }, { 68994, 10, -4 }, { 66353, 10, -4 }, { 43211, 10, -4 }, { 66353, 10, -4 }, { 62781, 10, -4 }, { 46783, 10, -4 }, { 62781, 10, -4 }, { 56103, 10, -4 }, { 72566, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 59209, 10, -4 }, { 75673, 10, -4 }, { 52619, 10, -4 }, { 59674, 10, -4 }, { 49889, 10, -4 }, { 49889, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 59674, 10, -4 }, { 72566, 10, -4 }, { 75673, 10, -4 }, { 79244, 10, -4 }, { 85458, 10, -4 }, { 8903, 10, -3 }, { 92136, 10, -4 }, { 88564, 10, -4 }, { 50633, 10, -4 }, { 52277, 10, -4 }, { 72772, 10, -4 }, { 78704, 10, -4 }, { 59004, 10, -4 }, { 53071, 10, -4 }, { 81142, 10, -4 }, { 79498, 10, -4 }, { 58819, 10, -4 }, { 43751, 10, -4 }, { 49684, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 5864, 10, -3 }, { 71532, 10, -4 }, { 77318, 10, -4 }, { 98203, 10, -4 }, { 9317, 10, -3 } }, y { { -48546, 10, -4 }, { -54945, 10, -4 }, { -42333, 10, -4 }, { 54945, 10, -4 }, { 18986, 10, -4 }, { 3181, 10, -3 }, { -5357, 10, -4 }, { 35935, 10, -4 }, { -1233, 10, -4 }, { -22305, 10, -4 }, { 43378, 10, -4 }, { 37997, 10, -4 }, { 14862, 10, -4 }, { 1815, 10, -4 }, { 11815, 10, -4 }, { 52883, 10, -4 }, { 47502, 10, -4 }, { 6815, 10, -4 }, { 2643, 10, -3 }, { 24367, 10, -4 }, { -10738, 10, -4 }, { -3185, 10, -4 }, { 16815, 10, -4 }, { 1815, 10, -4 }, { 11815, 10, -4 }, { -128, 10, -2 }, { -24367, 10, -4 }, { -33872, 10, -4 }, { -16924, 10, -4 }, { -35935, 10, -4 }, { -18986, 10, -4 }, { -28492, 10, -4 }, { -4544, 10, -3 }, { 46298, 10, -4 }, { 38499, 10, -4 }, { 318, 10, -2 }, { 37123, 10, -4 }, { 59079, 10, -4 }, { 53756, 10, -4 }, { 44582, 10, -4 }, { 52381, 10, -4 }, { 6815, 10, -4 }, { -11611, 10, -4 }, { -16934, 10, -4 }, { -9385, 10, -4 }, { 23015, 10, -4 }, { -1285, 10, -4 }, { 14915, 10, -4 }, { -2692, 10, -3 }, { -38487, 10, -4 }, { -11031, 10, -4 }, { -2977, 10, -3 }, { -14372, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 13, 13, 14, 14, 15, 22, 23, 24, 27, 27, 28, 29, 30, 31 }, aid2 { 14, 18, 15, 18, 15, 22, 23, 24, 25, 25, 28, 29, 30, 31, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 741, 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 "2021.10.14" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07B39800000000000000000000000000001600000003C60 8000000000005801F400001F00100000000C0CE19E163CC0F3CC1400A803B57754008280203502 2008D821B864D80A60FAC095B1972188609600D8C9C71C89C09E80000040000200000000008000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[3-(2-morpholino-2-oxo-acetyl)indol-1-yl]-N-[3-(trifluor omethyl)phenyl]acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[3-[2-(4-morpholinyl)-1,2-dioxoethyl]-1-indolyl]-N-[3-(t rifluoromethyl)phenyl]acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[3-(2-morpholin-4-yl-2-oxoacetyl)indol-1-yl]-N-[3 -(trifluoromethyl)phenyl]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[3-(2-morpholin-4-yl-2-oxoacetyl)indol-1-yl]-N-[3-(trifl uoromethyl)phenyl]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[3-(2-morpholin-4-yl-2-oxidanylidene-ethanoyl)indol-1-yl ]-N-[3-(trifluoromethyl)phenyl]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[3-(2-keto-2-morpholino-acetyl)indol-1-yl]-N-[3-(trifluo romethyl)phenyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H20F3N3O4/c24-23(25,26)15-4-3-5-16(12-15)27-20 (30)14-29-13-18(17-6-1-2-7-19(17)29)21(31)22(32)28-8-10-33-11-9-28/h1-7,12-13H ,8-11,14H2,(H,27,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UKWMAFFSHBHETQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 29, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "459.14059061" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H20F3N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "459.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1COCCN1C(=O)C(=O)C2=CN(C3=CC=CC=C32)CC(=O)NC4=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 "2021.10.14" }, value sval "C1COCCN1C(=O)C(=O)C2=CN(C3=CC=CC=C32)CC(=O)NC4=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 "2021.10.14" }, value fval { 806, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "459.14059061" } }, 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 } } }