PC-Compounds ::= { { id { id cid 46882987 }, 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 { cl, f, f, f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 21, 21, 23, 23, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30 }, aid2 { 31, 22, 22, 22, 20, 24, 49, 24, 12, 16, 20, 20, 26, 48, 11, 12, 13, 15, 14, 32, 33, 34, 35, 17, 36, 37, 16, 38, 39, 18, 19, 40, 41, 24, 42, 43, 21, 22, 23, 44, 25, 45, 25, 46, 47, 27, 28, 29, 50, 30, 51, 31, 52, 31, 53 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 13, below 15, parity any, type tetrahedral } }, 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 { { 105062, 10, -4 }, { 80917, 10, -4 }, { 86894, 10, -4 }, { 74077, 10, -4 }, { 79081, 10, -4 }, { 231, 10, -2 }, { 381, 10, -2 }, { 6176, 10, -3 }, { 7042, 10, -3 }, { 531, 10, -2 }, { 4444, 10, -3 }, { 6176, 10, -3 }, { 481, 10, -2 }, { 4444, 10, -3 }, { 581, 10, -2 }, { 531, 10, -2 }, { 381, 10, -2 }, { 681, 10, -2 }, { 531, 10, -2 }, { 7042, 10, -3 }, { 731, 10, -2 }, { 77497, 10, -4 }, { 581, 10, -2 }, { 331, 10, -2 }, { 681, 10, -2 }, { 79081, 10, -4 }, { 87741, 10, -4 }, { 79081, 10, -4 }, { 96401, 10, -4 }, { 87741, 10, -4 }, { 96401, 10, -4 }, { 42319, 10, -4 }, { 38334, 10, -4 }, { 67866, 10, -4 }, { 63881, 10, -4 }, { 53926, 10, -4 }, { 47023, 10, -4 }, { 38334, 10, -4 }, { 42319, 10, -4 }, { 49115, 10, -4 }, { 57085, 10, -4 }, { 32274, 10, -4 }, { 39177, 10, -4 }, { 469, 10, -2 }, { 793, 10, -2 }, { 55, 10, -1 }, { 712, 10, -2 }, { 65051, 10, -4 }, { 2, 10, 0 }, { 87741, 10, -4 }, { 73711, 10, -4 }, { 101771, 10, -4 }, { 87741, 10, -4 } }, y { { -3799, 10, -3 }, { 26647, 10, -4 }, { 13829, 10, -4 }, { 7853, 10, -4 }, { -299, 10, -3 }, { 2933, 10, -3 }, { 3799, 10, -3 }, { -299, 10, -3 }, { -1799, 10, -3 }, { 1201, 10, -3 }, { 701, 10, -3 }, { 701, 10, -3 }, { 2067, 10, -3 }, { -299, 10, -3 }, { 2067, 10, -3 }, { -799, 10, -3 }, { 2067, 10, -3 }, { 2067, 10, -3 }, { 2933, 10, -3 }, { -799, 10, -3 }, { 2933, 10, -3 }, { 1725, 10, -3 }, { 3799, 10, -3 }, { 2933, 10, -3 }, { 3799, 10, -3 }, { -2299, 10, -3 }, { -1799, 10, -3 }, { -3299, 10, -3 }, { -2299, 10, -3 }, { -3799, 10, -3 }, { -3299, 10, -3 }, { 12836, 10, -4 }, { 5933, 10, -4 }, { 5933, 10, -4 }, { 12836, 10, -4 }, { 2279, 10, -3 }, { 26776, 10, -4 }, { -1914, 10, -4 }, { -8816, 10, -4 }, { -1274, 10, -3 }, { -1274, 10, -3 }, { 18549, 10, -4 }, { 14564, 10, -4 }, { 2933, 10, -3 }, { 2933, 10, -3 }, { 4336, 10, -3 }, { 4336, 10, -3 }, { -2109, 10, -3 }, { 347, 10, -2 }, { -1179, 10, -3 }, { -3609, 10, -3 }, { -1989, 10, -3 }, { -4419, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 15, 15, 18, 19, 21, 23, 26, 26, 27, 28, 29, 30 }, aid2 { 13, 18, 19, 21, 23, 25, 25, 27, 28, 29, 30, 31, 31 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 64, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B31800400000000000000000000000000000000003C60 80000000000000014000001F02100800000E0AC1983431C883C00200880224D258008200002107 00088801086688882032C193918460086C9602C8C82798D9F28F80004000001000000000800000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[1-[(4-chlorophenyl)carbamoyl]-3-[2-(trifluoromethyl)phe nyl]-3-piperidyl]propanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[1-[(4-chloroanilino)-oxomethyl]-3-[2-(trifluoromethyl)p henyl]-3-piperidinyl]propanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[1-[(4-chlorophenyl)carbamoyl]-3-[2-(trifluoromethyl)phe nyl]piperidin-3-yl]propanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[1-[(4-chlorophenyl)carbamoyl]-3-[2-(trifluoromethyl)phe nyl]piperidin-3-yl]propanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[1-[(4-chlorophenyl)carbamoyl]-3-[2-(trifluoromethyl)phe nyl]piperidin-3-yl]propanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[1-[(4-chlorophenyl)carbamoyl]-3-[2-(trifluoromethyl)phe nyl]-3-piperidyl]propionic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H22ClF3N2O3/c23-15-6-8-16(9-7-15)27-20(31)28-1 3-3-11-21(14-28,12-10-19(29)30)17-4-1-2-5-18(17)22(24,25)26/h1-2,4-9H,3,10-14H 2,(H,27,31)(H,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WAFKWVRPHCVAGK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, 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 "454.1271047" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H22ClF3N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "454.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CC(CN(C1)C(=O)NC2=CC=C(C=C2)Cl)(CCC(=O)O)C3=CC=CC=C3C(F) (F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CC(CN(C1)C(=O)NC2=CC=C(C=C2)Cl)(CCC(=O)O)C3=CC=CC=C3C(F) (F)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 696, 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 "454.1271047" } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }