PC-Compounds ::= { { id { id cid 69993366 }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { f, f, f, o, 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 37, 37, 37, 19, 21, 30, 12, 18, 50, 17, 21, 54, 19, 57, 58, 24, 30, 65, 12, 14, 15, 16, 13, 38, 17, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 19, 51, 20, 52, 53, 22, 23, 24, 25, 55, 26, 56, 59, 60, 27, 61, 27, 62, 28, 29, 63, 64, 66, 67, 68, 31, 32, 33, 34, 69, 35, 70, 36, 37, 36, 71, 72 }, order { single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 7, top 11, bottom 13, below 38, parity any, type tetrahedral }, tetrahedral { center 17, above 8, top 13, bottom 19, below 51, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 99282, 10, -4 }, { 89282, 10, -4 }, { 79282, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 4269, 10, -3 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 28291, 10, -4 }, { 3676, 10, -3 }, { 3903, 10, -3 }, { 2903, 10, -3 }, { 2056, 10, -3 }, { 18291, 10, -4 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 49272, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 57932, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 34766, 10, -4 }, { 30781, 10, -4 }, { 77331, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 75252, 10, -4 }, { 89282, 10, -4 }, { 103312, 10, -4 }, { 103312, 10, -4 } }, y { { 3905, 10, -3 }, { 4905, 10, -3 }, { 3905, 10, -3 }, { -3095, 10, -3 }, { -2095, 10, -3 }, { 1405, 10, -3 }, { -2095, 10, -3 }, { -2095, 10, -3 }, { -4595, 10, -3 }, { -95, 10, -3 }, { -3595, 10, -3 }, { -3095, 10, -3 }, { -3595, 10, -3 }, { -4095, 10, -3 }, { -4461, 10, -3 }, { -2729, 10, -3 }, { -3095, 10, -3 }, { -1595, 10, -3 }, { -3595, 10, -3 }, { -595, 10, -3 }, { -1595, 10, -3 }, { -95, 10, -3 }, { -95, 10, -3 }, { -595, 10, -3 }, { 905, 10, -3 }, { 905, 10, -3 }, { 1405, 10, -3 }, { 2405, 10, -3 }, { 2905, 10, -3 }, { 905, 10, -3 }, { 1405, 10, -3 }, { 2405, 10, -3 }, { 905, 10, -3 }, { 2905, 10, -3 }, { 1405, 10, -3 }, { 2405, 10, -3 }, { 3905, 10, -3 }, { -2785, 10, -3 }, { -407, 10, -2 }, { -407, 10, -2 }, { -35581, 10, -4 }, { -4405, 10, -3 }, { -46319, 10, -4 }, { -4771, 10, -3 }, { -4998, 10, -3 }, { -4151, 10, -3 }, { -2419, 10, -3 }, { -2192, 10, -3 }, { -3039, 10, -3 }, { -1785, 10, -3 }, { -2785, 10, -3 }, { -14873, 10, -4 }, { -21776, 10, -4 }, { -1785, 10, -3 }, { -405, 10, -3 }, { -405, 10, -3 }, { -4905, 10, -3 }, { -4905, 10, -3 }, { -124, 10, -4 }, { -7027, 10, -4 }, { 1215, 10, -3 }, { 1215, 10, -3 }, { 22973, 10, -4 }, { 29876, 10, -4 }, { -405, 10, -3 }, { 34419, 10, -4 }, { 3215, 10, -3 }, { 23681, 10, -4 }, { 2715, 10, -3 }, { 285, 10, -3 }, { 1095, 10, -3 }, { 2715, 10, -3 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 17, 20, 20, 22, 23, 25, 26, 31, 31, 32, 33, 34, 35 }, aid2 { 13, 13, 22, 23, 25, 26, 27, 27, 32, 33, 34, 35, 36, 36 } } } } } }, 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 { 761, 10, 0 } }, { 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 7 }, { 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 4 }, { 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 12 }, { 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 '00000371F07BB1800000000000000000000000000000000000003060 00000000000000014000001F00100000000E28C19814320082C000008802215210008200002400 000888818804C808603280D5319421086096008889871C88C08F40000200000000008000040000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-[[1-carbamoyl-3-[(4-ethylphenyl)methylamino]-4,4-dime thyl-pentyl]amino]-2-oxo-ethyl]-3-(trifluoromethyl)benzamide" }, { 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 "N-[2-[[1-amino-4-[(4-ethylphenyl)methylamino]-5,5-dimethyl -1-oxohexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-[[1-amino-4-[(4-ethylphenyl)methylamino]-5,5-d imethyl-1-oxohexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-[[1-amino-4-[(4-ethylphenyl)methylamino]-5,5-dimethyl -1-oxohexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-[[1-azanyl-4-[(4-ethylphenyl)methylamino]-5,5-dimethy l-1-oxidanylidene-hexan-2-yl]amino]-2-oxidanylidene-ethyl]-3-(trifluoromethyl) benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-[[1-carbamoyl-3-[(4-ethylbenzyl)amino]-4,4-dimethyl-p entyl]amino]-2-keto-ethyl]-3-(trifluoromethyl)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C27H35F3N4O3/c1-5-17-9-11-18(12-10-17)15-32-22(26 (2,3)4)14-21(24(31)36)34-23(35)16-33-25(37)19-7-6-8-20(13-19)27(28,29)30/h6-13 ,21-22,32H,5,14-16H2,1-4H3,(H2,31,36)(H,33,37)(H,34,35)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "RBPICHUFUGUHQK-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 { 44, 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 "520.26612548" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C27H35F3N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "520.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1=CC=C(C=C1)CNC(CC(C(=O)N)NC(=O)CNC(=O)C2=CC(=CC=C2)C(F )(F)F)C(C)(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1=CC=C(C=C1)CNC(CC(C(=O)N)NC(=O)CNC(=O)C2=CC(=CC=C2)C(F )(F)F)C(C)(C)C" }, { 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 { 113, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "520.26612548" } }, count { heavy-atom 37, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }