PC-Compounds ::= { { id { id cid 69462387 }, 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 }, element { f, f, f, o, o, o, 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, 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, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 32, 32, 32, 19, 49, 19, 31, 32, 9, 11, 12, 9, 10, 14, 15, 11, 13, 19, 18, 33, 34, 20, 35, 36, 16, 37, 17, 38, 17, 21, 39, 22, 23, 40, 41, 42, 24, 25, 26, 43, 27, 44, 28, 45, 29, 46, 30, 47, 30, 48, 31, 50, 31, 51, 52 }, order { single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { 2366, 10, -3 }, { 2, 10, 0 }, { 3366, 10, -3 }, { 11958, 10, -3 }, { 11958, 10, -3 }, { 3732, 10, -3 }, { 98744, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 98744, 10, -4 }, { 10458, 10, -3 }, { 101851, 10, -4 }, { 101851, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 95172, 10, -4 }, { 11458, 10, -3 }, { 95172, 10, -4 }, { 63301, 10, -4 }, { 85387, 10, -4 }, { 98279, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 78709, 10, -4 }, { 91601, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 81816, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 105676, 10, -4 }, { 10732, 10, -3 }, { 10732, 10, -3 }, { 105676, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 99787, 10, -4 }, { 91032, 10, -4 }, { 90558, 10, -4 }, { 83461, 10, -4 }, { 104346, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 72642, 10, -4 }, { 93527, 10, -4 }, { 12578, 10, -3 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 77675, 10, -4 } }, y { { 35302, 10, -4 }, { 21642, 10, -4 }, { 17982, 10, -4 }, { 15302, 10, -4 }, { -2018, 10, -4 }, { 31642, 10, -4 }, { -1406, 10, -4 }, { 11642, 10, -4 }, { 1642, 10, -4 }, { 14689, 10, -4 }, { 6642, 10, -4 }, { -10911, 10, -4 }, { 24194, 10, -4 }, { 16642, 10, -4 }, { -3358, 10, -4 }, { 11642, 10, -4 }, { 1642, 10, -4 }, { -18354, 10, -4 }, { 6642, 10, -4 }, { 31637, 10, -4 }, { 16642, 10, -4 }, { -16292, 10, -4 }, { -27859, 10, -4 }, { 26642, 10, -4 }, { 11642, 10, -4 }, { -23735, 10, -4 }, { -35302, 10, -4 }, { 31642, 10, -4 }, { 16642, 10, -4 }, { -3324, 10, -3 }, { 26642, 10, -4 }, { 26642, 10, -4 }, { -1579, 10, -3 }, { -7991, 10, -4 }, { 21274, 10, -4 }, { 29073, 10, -4 }, { 22842, 10, -4 }, { -9558, 10, -4 }, { -1458, 10, -4 }, { 35778, 10, -4 }, { 36252, 10, -4 }, { 27497, 10, -4 }, { -10398, 10, -4 }, { -29138, 10, -4 }, { 29742, 10, -4 }, { 5442, 10, -4 }, { -22456, 10, -4 }, { -41195, 10, -4 }, { 15302, 10, -4 }, { 37842, 10, -4 }, { 13542, 10, -4 }, { -37854, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 8, 9, 10, 14, 15, 16, 18, 18, 21, 21, 22, 23, 24, 25, 26, 27, 28, 29 }, aid2 { 9, 11, 9, 10, 14, 15, 11, 16, 17, 17, 22, 23, 24, 25, 26, 27, 28, 29, 30, 30, 31, 31 } } } } } }, 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 { 628, 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 6 }, { 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 6 }, { 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 '00000371E07A31800000000000000000000000000001600000003060 C000000000005801F400001F00000800000C0CC19E1432CEF30C1600A80324F24C048288202722 2008D821BE6CD80E26F2C4B5BB84712864C011D8F90798D9F39EA8000200000200005000040000 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-benzyl-3-ethyl-5-[4-(trifluoromethoxy)phenyl]indole-2-ca rboxylic acid" }, { 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 "3-ethyl-1-(phenylmethyl)-5-[4-(trifluoromethoxy)phenyl]-2- indolecarboxylic acid" }, { 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-benzyl-3-ethyl-5-[4-(trifluoromethoxy)phenyl]indole-2-ca rboxylic acid" }, { 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-benzyl-3-ethyl-5-[4-(trifluoromethoxy)phenyl]indole-2-ca rboxylic acid" }, { 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 "3-ethyl-1-(phenylmethyl)-5-[4-(trifluoromethyloxy)phenyl]i ndole-2-carboxylic acid" }, { 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-benzyl-3-ethyl-5-[4-(trifluoromethoxy)phenyl]indole-2-ca rboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H20F3NO3/c1-2-20-21-14-18(17-8-11-19(12-9-17)3 2-25(26,27)28)10-13-22(21)29(23(20)24(30)31)15-16-6-4-3-5-7-16/h3-14H,2,15H2,1 H3,(H,30,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BKUBHVPOFJTKGJ-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 { 71, 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 "439.13952799" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H20F3NO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "439.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=C(N(C2=C1C=C(C=C2)C3=CC=C(C=C3)OC(F)(F)F)CC4=CC=CC=C4 )C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=C(N(C2=C1C=C(C=C2)C3=CC=C(C=C3)OC(F)(F)F)CC4=CC=CC=C4 )C(=O)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 { 515, 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 "439.13952799" } }, count { heavy-atom 32, 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 } } }