PC-Compounds ::= { { id { id cid 70678109 }, 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 }, element { cl, f, f, f, f, f, f, o, o, o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 35, 36, 36, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 41, 41, 43, 44 }, aid2 { 42, 43, 43, 43, 44, 44, 44, 30, 45, 81, 46, 82, 45, 46, 23, 26, 27, 28, 29, 30, 22, 31, 23, 31, 33, 35, 69, 19, 20, 24, 25, 21, 47, 48, 22, 23, 22, 49, 50, 51, 52, 53, 54, 55, 56, 28, 57, 58, 29, 59, 60, 61, 62, 63, 64, 32, 65, 33, 34, 66, 67, 68, 36, 37, 38, 39, 70, 40, 71, 41, 72, 73, 74, 75, 76, 77, 78, 42, 79, 42, 80, 45, 46 }, order { single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, double, 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, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 32, above 30, top 34, bottom 33, below 66, parity counterclockwise, 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 }, conformers { { x { { 9135, 10, -3 }, { 0, 10, 0 }, { 366, 10, -3 }, { 1366, 10, -3 }, { 75623, 10, -4 }, { 79283, 10, -4 }, { 89283, 10, -4 }, { 108671, 10, -4 }, { 25981, 10, -4 }, { 101604, 10, -4 }, { 1732, 10, -3 }, { 92943, 10, -4 }, { 100011, 10, -4 }, { 100011, 10, -4 }, { 100011, 10, -4 }, { 9135, 10, -3 }, { 7403, 10, -3 }, { 118133, 10, -4 }, { 123969, 10, -4 }, { 108671, 10, -4 }, { 118133, 10, -4 }, { 108671, 10, -4 }, { 100011, 10, -4 }, { 126233, 10, -4 }, { 115059, 10, -4 }, { 9135, 10, -3 }, { 108671, 10, -4 }, { 9135, 10, -3 }, { 108671, 10, -4 }, { 100011, 10, -4 }, { 9135, 10, -3 }, { 9135, 10, -3 }, { 8269, 10, -3 }, { 9135, 10, -3 }, { 6537, 10, -3 }, { 8269, 10, -3 }, { 100011, 10, -4 }, { 56709, 10, -4 }, { 6537, 10, -3 }, { 8269, 10, -3 }, { 100011, 10, -4 }, { 9135, 10, -3 }, { 866, 10, -3 }, { 84283, 10, -4 }, { 1732, 10, -3 }, { 92943, 10, -4 }, { 128578, 10, -4 }, { 128578, 10, -4 }, { 115623, 10, -4 }, { 123507, 10, -4 }, { 129869, 10, -4 }, { 131256, 10, -4 }, { 122598, 10, -4 }, { 120959, 10, -4 }, { 113154, 10, -4 }, { 10916, 10, -3 }, { 85245, 10, -4 }, { 8923, 10, -3 }, { 110791, 10, -4 }, { 114777, 10, -4 }, { 8923, 10, -3 }, { 85245, 10, -4 }, { 114777, 10, -4 }, { 110791, 10, -4 }, { 85981, 10, -4 }, { 9135, 10, -3 }, { 78705, 10, -4 }, { 86675, 10, -4 }, { 7403, 10, -3 }, { 6537, 10, -3 }, { 77321, 10, -4 }, { 10538, 10, -3 }, { 59809, 10, -4 }, { 5134, 10, -3 }, { 53609, 10, -4 }, { 5917, 10, -3 }, { 6537, 10, -3 }, { 7157, 10, -3 }, { 77321, 10, -4 }, { 10538, 10, -3 }, { 3135, 10, -3 }, { 106973, 10, -4 } }, y { { 108716, 10, -4 }, { 68013, 10, -4 }, { 81674, 10, -4 }, { 64353, 10, -4 }, { 132367, 10, -4 }, { 146027, 10, -4 }, { 128706, 10, -4 }, { 68716, 10, -4 }, { 73013, 10, -4 }, { 137367, 10, -4 }, { 88013, 10, -4 }, { 152367, 10, -4 }, { 33716, 10, -4 }, { 53716, 10, -4 }, { 3716, 10, -4 }, { 18716, 10, -4 }, { 68716, 10, -4 }, { 21764, 10, -4 }, { 13716, 10, -4 }, { 18716, 10, -4 }, { 5669, 10, -4 }, { 8716, 10, -4 }, { 23716, 10, -4 }, { 27628, 10, -4 }, { 3128, 10, -3 }, { 38716, 10, -4 }, { 38716, 10, -4 }, { 48716, 10, -4 }, { 48716, 10, -4 }, { 63716, 10, -4 }, { 8716, 10, -4 }, { 68716, 10, -4 }, { 63716, 10, -4 }, { 78716, 10, -4 }, { 63716, 10, -4 }, { 83716, 10, -4 }, { 83716, 10, -4 }, { 68716, 10, -4 }, { 53716, 10, -4 }, { 93716, 10, -4 }, { 93716, 10, -4 }, { 98716, 10, -4 }, { 73013, 10, -4 }, { 137367, 10, -4 }, { 78013, 10, -4 }, { 142367, 10, -4 }, { 9569, 10, -4 }, { 17864, 10, -4 }, { 0, 10, 0 }, { 2577, 10, -4 }, { 22605, 10, -4 }, { 31263, 10, -4 }, { 3265, 10, -3 }, { 33185, 10, -4 }, { 3718, 10, -3 }, { 29374, 10, -4 }, { 39793, 10, -4 }, { 3289, 10, -3 }, { 3289, 10, -3 }, { 39793, 10, -4 }, { 54542, 10, -4 }, { 4764, 10, -3 }, { 4764, 10, -3 }, { 54542, 10, -4 }, { 5616, 10, -4 }, { 62516, 10, -4 }, { 58967, 10, -4 }, { 58967, 10, -4 }, { 74916, 10, -4 }, { 69916, 10, -4 }, { 80616, 10, -4 }, { 80616, 10, -4 }, { 74086, 10, -4 }, { 71816, 10, -4 }, { 63347, 10, -4 }, { 53716, 10, -4 }, { 47516, 10, -4 }, { 53716, 10, -4 }, { 96816, 10, -4 }, { 96816, 10, -4 }, { 76113, 10, -4 }, { 140467, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 16, 16, 20, 20, 32, 34, 34, 36, 37, 40, 41 }, aid2 { 22, 31, 23, 31, 22, 23, 33, 36, 37, 40, 41, 42, 42 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 711, 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 15 }, { 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 3 }, { 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 '00000371F07BB9C00400000000000000000000000001800000003C58 8000000000005801C000001F02100800000F2AC19E3437B897C81200A80327F37C008280293105 A009D8A138469888683AC1DFD1942408689602C8C8271888C08F84000000000000000800000000 000000200009000000'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 "(2S)-2-(4-chlorophenyl)-1-[4-(5,5-dimethyl-6,7-dihydrocycl openta[d]pyrimidin-4-yl)piperazin-1-yl]-3-(isopropylamino)propan-1-one;2,2,2-t rifluoroacetic 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 "(2S)-2-(4-chlorophenyl)-1-[4-(5,5-dimethyl-6,7-dihydrocycl openta[d]pyrimidin-4-yl)-1-piperazinyl]-3-(propan-2-ylamino)-1-propanone;2,2,2 -trifluoroacetic 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 "(2S)-2-(4-chlorophenyl)-1-[4-(5,5-dimethyl-6,7-dihy drocyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-on e;2,2,2-trifluoroacetic 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 "(2S)-2-(4-chlorophenyl)-1-[4-(5,5-dimethyl-6,7-dihydrocycl openta[d]pyrimidin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2,2,2 -trifluoroacetic 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 "(2S)-2-(4-chlorophenyl)-1-[4-(5,5-dimethyl-6,7-dihydrocycl openta[d]pyrimidin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2,2,2 -tris(fluoranyl)ethanoic 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 "(2S)-2-(4-chlorophenyl)-1-[4-(5,5-dimethyl-6,7-dihydrocycl openta[d]pyrimidin-4-yl)piperazino]-3-(isopropylamino)propan-1-one;2,2,2-trifl uoroacetic 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/C25H34ClN5O.2C2HF3O2/c1-17(2)27-15-20(18-5-7-19(2 6)8-6-18)24(32)31-13-11-30(12-14-31)23-22-21(28-16-29-23)9-10-25(22,3)4;2*3-2( 4,5)1(6)7/h5-8,16-17,20,27H,9-15H2,1-4H3;2*(H,6,7)/t20-;;/m1../s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MVIQZFWKFRLJBI-FAVHNTAZSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "683.2309159" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H36ClF6N5O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "684.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)NCC(C1=CC=C(C=C1)Cl)C(=O)N2CCN(CC2)C3=NC=NC4=C3C(CC4) (C)C.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)NC[C@H](C1=CC=C(C=C1)Cl)C(=O)N2CCN(CC2)C3=NC=NC4=C3C( CC4)(C)C.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)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 { 136, 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 "683.2309159" } }, count { heavy-atom 46, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }