PC-Compounds ::= { { id { id cid 18677196 }, 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, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86 }, element { cl, cl, cl, cl, f, f, f, f, f, f, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33, 34, 34, 35, 35, 36, 36, 36, 37, 38, 38, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45 }, aid2 { 37, 39, 85, 86, 46, 46, 46, 47, 47, 47, 25, 32, 33, 16, 19, 20, 21, 22, 27, 29, 31, 33, 17, 18, 48, 23, 49, 50, 24, 51, 52, 21, 53, 54, 22, 55, 56, 57, 58, 59, 60, 26, 61, 62, 26, 63, 64, 28, 29, 30, 65, 66, 28, 67, 68, 69, 70, 71, 72, 34, 35, 32, 73, 74, 75, 76, 36, 37, 77, 38, 78, 40, 79, 80, 39, 39, 81, 41, 42, 43, 82, 44, 83, 45, 47, 45, 46, 84 }, order { single, single, single, single, single, single, single, single, single, single, 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, 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, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 25, above 11, top 28, bottom 29, below 30, 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, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86 }, conformers { { x { { 120622, 10, -4 }, { 110622, 10, -4 }, { 0, 10, 0 }, { 140622, 10, -4 }, { 3, 10, 0 }, { 3366, 10, -3 }, { 4366, 10, -3 }, { 55981, 10, -4 }, { 65981, 10, -4 }, { 45981, 10, -4 }, { 99282, 10, -4 }, { 64641, 10, -4 }, { 60622, 10, -4 }, { 70622, 10, -4 }, { 81962, 10, -4 }, { 55622, 10, -4 }, { 60622, 10, -4 }, { 45622, 10, -4 }, { 70622, 10, -4 }, { 55622, 10, -4 }, { 75622, 10, -4 }, { 60622, 10, -4 }, { 55622, 10, -4 }, { 40622, 10, -4 }, { 90622, 10, -4 }, { 45622, 10, -4 }, { 75622, 10, -4 }, { 85622, 10, -4 }, { 81962, 10, -4 }, { 95622, 10, -4 }, { 90622, 10, -4 }, { 99282, 10, -4 }, { 73301, 10, -4 }, { 105622, 10, -4 }, { 90622, 10, -4 }, { 73301, 10, -4 }, { 110622, 10, -4 }, { 95622, 10, -4 }, { 105622, 10, -4 }, { 64641, 10, -4 }, { 64641, 10, -4 }, { 55981, 10, -4 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 52522, 10, -4 }, { 65371, 10, -4 }, { 65371, 10, -4 }, { 39796, 10, -4 }, { 46698, 10, -4 }, { 76448, 10, -4 }, { 69545, 10, -4 }, { 50872, 10, -4 }, { 50872, 10, -4 }, { 80371, 10, -4 }, { 80371, 10, -4 }, { 54796, 10, -4 }, { 61698, 10, -4 }, { 61448, 10, -4 }, { 54545, 10, -4 }, { 35872, 10, -4 }, { 35872, 10, -4 }, { 46698, 10, -4 }, { 39796, 10, -4 }, { 69796, 10, -4 }, { 76698, 10, -4 }, { 91448, 10, -4 }, { 84545, 10, -4 }, { 79841, 10, -4 }, { 75856, 10, -4 }, { 86636, 10, -4 }, { 94607, 10, -4 }, { 101403, 10, -4 }, { 105388, 10, -4 }, { 108722, 10, -4 }, { 84422, 10, -4 }, { 75422, 10, -4 }, { 79407, 10, -4 }, { 92522, 10, -4 }, { 7001, 10, -3 }, { 55981, 10, -4 }, { 41951, 10, -4 }, { 1, 10, 0 }, { 150622, 10, -4 } }, y { { 8732, 10, -3 }, { 104641, 10, -4 }, { 65864, 10, -4 }, { 65864, 10, -4 }, { 45, 10, -1 }, { 3134, 10, -3 }, { 4866, 10, -3 }, { 0, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { 65, 10, -1 }, { 55, 10, -1 }, { 104641, 10, -4 }, { 8732, 10, -3 }, { 55, 10, -1 }, { 113301, 10, -4 }, { 121962, 10, -4 }, { 113301, 10, -4 }, { 104641, 10, -4 }, { 95981, 10, -4 }, { 95981, 10, -4 }, { 8732, 10, -3 }, { 130622, 10, -4 }, { 121962, 10, -4 }, { 7, 10, 0 }, { 130622, 10, -4 }, { 7866, 10, -3 }, { 7866, 10, -3 }, { 65, 10, -1 }, { 7866, 10, -3 }, { 5, 10, 0 }, { 55, 10, -1 }, { 5, 10, 0 }, { 7866, 10, -3 }, { 8732, 10, -3 }, { 4, 10, 0 }, { 8732, 10, -3 }, { 95981, 10, -4 }, { 95981, 10, -4 }, { 35, 10, -1 }, { 25, 10, -1 }, { 4, 10, 0 }, { 2, 10, 0 }, { 35, 10, -1 }, { 25, 10, -1 }, { 4, 10, 0 }, { 1, 10, 0 }, { 107932, 10, -4 }, { 117976, 10, -4 }, { 125947, 10, -4 }, { 111181, 10, -4 }, { 107195, 10, -4 }, { 106762, 10, -4 }, { 110747, 10, -4 }, { 99966, 10, -4 }, { 91996, 10, -4 }, { 91996, 10, -4 }, { 99966, 10, -4 }, { 852, 10, -2 }, { 81215, 10, -4 }, { 132742, 10, -4 }, { 136728, 10, -4 }, { 125947, 10, -4 }, { 117976, 10, -4 }, { 136728, 10, -4 }, { 132742, 10, -4 }, { 7654, 10, -3 }, { 72554, 10, -4 }, { 80781, 10, -4 }, { 84766, 10, -4 }, { 70826, 10, -4 }, { 63923, 10, -4 }, { 4525, 10, -3 }, { 4525, 10, -3 }, { 49174, 10, -4 }, { 56077, 10, -4 }, { 73291, 10, -4 }, { 8732, 10, -3 }, { 34174, 10, -4 }, { 41077, 10, -4 }, { 10135, 10, -3 }, { 219, 10, -2 }, { 462, 10, -2 }, { 219, 10, -2 }, { 65864, 10, -4 }, { 65864, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 25, 30, 30, 34, 35, 37, 38, 40, 40, 41, 42, 43, 44 }, aid2 { 28, 34, 35, 37, 38, 39, 39, 41, 42, 43, 44, 45, 45 } } } } } }, 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 { 954, 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 10 }, { 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 7 }, { 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 '00000371F07F31C00700000000000000000000000000000000003C78 C1020000000000014000001F02000000000C6EE198363000830004008802215210000200002005 00088A41080A880A663281B71997300026C60198A80798C8E08E84000220000000040800044000 000008000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[3,5-bis(trifluoromethyl)phenyl]-1-[2-[2-(4-cyclohexylpi perazin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]ethanone;dihydrochlor ide" }, { 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 "2-[3,5-bis(trifluoromethyl)phenyl]-1-[2-[2-(4-cyclohexyl-1 -piperazinyl)ethyl]-2-(3,4-dichlorophenyl)-4-morpholinyl]ethanone;dihydrochlor ide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[3,5-bis(trifluoromethyl)phenyl]-1-[2-[2-(4-cyclohexylpi perazin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]ethanone;dihydrochlor ide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[3,5-bis(trifluoromethyl)phenyl]-1-[2-[2-(4-cyclohexylpi perazin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]ethanone;dihydrochlor ide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[3,5-bis(trifluoromethyl)phenyl]-1-[2-[2-(4-cyclohexylpi perazin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]ethanone;dihydrochlor ide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[3,5-bis(trifluoromethyl)phenyl]-1-[2-[2-(4-cyclohexylpi perazino)ethyl]-2-(3,4-dichlorophenyl)morpholino]ethanone;dihydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C32H37Cl2F6N3O2.2ClH/c33-27-7-6-23(20-28(27)34)30 (8-9-41-10-12-42(13-11-41)26-4-2-1-3-5-26)21-43(14-15-45-30)29(44)18-22-16-24( 31(35,36)37)19-25(17-22)32(38,39)40;;/h6-7,16-17,19-20,26H,1-5,8-15,18,21H2;2* 1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZANJELIGNHHMDZ-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "753.167107" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C32H39Cl4F6N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "753.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CCC(CC1)N2CCN(CC2)CCC3(CN(CCO3)C(=O)CC4=CC(=CC(=C4)C(F)( F)F)C(F)(F)F)C5=CC(=C(C=C5)Cl)Cl.Cl.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CCC(CC1)N2CCN(CC2)CCC3(CN(CCO3)C(=O)CC4=CC(=CC(=C4)C(F)( F)F)C(F)(F)F)C5=CC(=C(C=C5)Cl)Cl.Cl.Cl" }, { 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 { 36, 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 "751.170057" } }, count { heavy-atom 47, 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 3, tautomers -1 } } }