PC-Compounds ::= { { id { id cid 57525868 }, 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 { f, f, f, f, f, f, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27 }, aid2 { 28, 28, 28, 29, 29, 29, 17, 22, 15, 20, 29, 16, 12, 13, 15, 14, 18, 17, 30, 31, 16, 19, 16, 32, 33, 21, 34, 20, 35, 21, 36, 23, 24, 26, 37, 27, 38, 26, 27, 28, 39, 40 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 137687, 10, -4 }, { 12584, 10, -3 }, { 129964, 10, -4 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 88762, 10, -4 }, { 886, 10, -2 }, { 3732, 10, -3 }, { 7587, 10, -3 }, { 72764, 10, -4 }, { 63301, 10, -4 }, { 7587, 10, -3 }, { 63301, 10, -4 }, { 786, 10, -2 }, { 72764, 10, -4 }, { 85655, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 98547, 10, -4 }, { 101653, 10, -4 }, { 105225, 10, -4 }, { 118117, 10, -4 }, { 111439, 10, -4 }, { 11501, 10, -3 }, { 127902, 10, -4 }, { 2866, 10, -3 }, { 69732, 10, -4 }, { 75664, 10, -4 }, { 91793, 10, -4 }, { 85861, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 97513, 10, -4 }, { 103299, 10, -4 }, { 113365, 10, -4 }, { 119151, 10, -4 } }, y { { -2463, 10, -3 }, { -32353, 10, -4 }, { -12783, 10, -4 }, { 14801, 10, -4 }, { 28461, 10, -4 }, { 1114, 10, -3 }, { -14319, 10, -4 }, { 14801, 10, -4 }, { 24801, 10, -4 }, { 32353, 10, -4 }, { 6753, 10, -4 }, { 9801, 10, -4 }, { -2752, 10, -4 }, { 19801, 10, -4 }, { 14801, 10, -4 }, { 22848, 10, -4 }, { -4814, 10, -4 }, { 4801, 10, -4 }, { 24801, 10, -4 }, { 19801, 10, -4 }, { 9801, 10, -4 }, { -16382, 10, -4 }, { -25887, 10, -4 }, { -8938, 10, -4 }, { -20506, 10, -4 }, { -27949, 10, -4 }, { -11001, 10, -4 }, { -22568, 10, -4 }, { 19801, 10, -4 }, { -3625, 10, -4 }, { -8949, 10, -4 }, { -3941, 10, -4 }, { 1382, 10, -4 }, { -1399, 10, -4 }, { 31001, 10, -4 }, { 6701, 10, -4 }, { -30501, 10, -4 }, { -3045, 10, -4 }, { -33842, 10, -4 }, { -6386, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 14, 18, 19, 20, 22, 22, 23, 24, 25, 25 }, aid2 { 14, 18, 19, 21, 20, 21, 23, 24, 26, 27, 26, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 615, 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 10 }, { 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 '00000371C07A39C00000000000000000000000000001600000003060 00000000000058014000001F00000000000C0CE1981630C6830004008802A55250008208002522 000888018E6CC80E263AC4B5BB8739A8E4C611D8E9C7BEDCB2CE20400100000200004080020000 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 "5-(trifluoromethoxy)-1-[2-[4-(trifluoromethyl)phenoxy]ethy l]indoline-2,3-dione" }, { 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 "5-(trifluoromethoxy)-1-[2-[4-(trifluoromethyl)phenoxy]ethy l]indole-2,3-dione" }, { 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 "5-(trifluoromethoxy)-1-[2-[4-(trifluoromethyl)phenoxy]ethy l]indole-2,3-dione" }, { 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 "5-(trifluoromethoxy)-1-[2-[4-(trifluoromethyl)phenoxy]ethy l]indole-2,3-dione" }, { 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 "5-(trifluoromethyloxy)-1-[2-[4-(trifluoromethyl)phenoxy]et hyl]indole-2,3-dione" }, { 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 "5-(trifluoromethoxy)-1-[2-[4-(trifluoromethyl)phenoxy]ethy l]isatin" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H11F6NO4/c19-17(20,21)10-1-3-11(4-2-10)28-8-7- 25-14-6-5-12(29-18(22,23)24)9-13(14)15(26)16(25)27/h1-6,9H,7-8H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KQQVBMZVWJTEFB-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 { 46, 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 "419.05922680" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H11F6NO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "419.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC=C1C(F)(F)F)OCCN2C3=C(C=C(C=C3)OC(F)(F)F)C(=O)C2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC=C1C(F)(F)F)OCCN2C3=C(C=C(C=C3)OC(F)(F)F)C(=O)C2=O" }, { 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 { 558, 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 "419.05922680" } }, count { heavy-atom 29, 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 } } }