PC-Compounds ::= { { id { id cid 60162470 }, 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, 87 }, element { cl, f, f, o, o, o, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 35, 35, 36, 37, 37, 38, 38, 39, 39, 40, 41, 41, 41, 42, 42 }, aid2 { 36, 29, 29, 28, 34, 43, 86, 44, 87, 43, 44, 14, 17, 25, 16, 28, 66, 22, 23, 67, 24, 34, 35, 18, 22, 45, 16, 20, 21, 46, 30, 31, 24, 32, 33, 19, 47, 48, 23, 28, 49, 26, 50, 51, 27, 52, 53, 54, 55, 56, 57, 58, 59, 34, 60, 61, 29, 62, 63, 29, 64, 65, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 36, 37, 38, 39, 80, 40, 81, 40, 82, 83, 42, 43, 84, 44, 85 }, order { single, single, single, double, double, single, single, single, single, 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, 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, double, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 10, top 22, bottom 18, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 18, top 23, bottom 28, below 49, parity clockwise, type tetrahedral }, planar { left 41, ltop 43, lbottom 84, right 42, rtop 85, rbottom 44, parity opposite, type planar } }, 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, 87 }, conformers { { x { { 153322, 10, -4 }, { 7904, 10, -3 }, { 7404, 10, -3 }, { 110021, 10, -4 }, { 153322, 10, -4 }, { 48671, 10, -4 }, { 5369, 10, -4 }, { 4001, 10, -3 }, { 1403, 10, -3 }, { 136002, 10, -4 }, { 118681, 10, -4 }, { 144662, 10, -4 }, { 136002, 10, -4 }, { 136002, 10, -4 }, { 10136, 10, -3 }, { 110021, 10, -4 }, { 127341, 10, -4 }, { 127341, 10, -4 }, { 127341, 10, -4 }, { 10136, 10, -3 }, { 927, 10, -2 }, { 144662, 10, -4 }, { 136002, 10, -4 }, { 127341, 10, -4 }, { 144662, 10, -4 }, { 927, 10, -2 }, { 8404, 10, -3 }, { 118681, 10, -4 }, { 8404, 10, -3 }, { 115021, 10, -4 }, { 105021, 10, -4 }, { 117341, 10, -4 }, { 122341, 10, -4 }, { 144662, 10, -4 }, { 136002, 10, -4 }, { 144662, 10, -4 }, { 127341, 10, -4 }, { 144662, 10, -4 }, { 127341, 10, -4 }, { 136002, 10, -4 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 1403, 10, -3 }, { 141371, 10, -4 }, { 10673, 10, -3 }, { 125221, 10, -4 }, { 121235, 10, -4 }, { 127341, 10, -4 }, { 103481, 10, -4 }, { 107466, 10, -4 }, { 96686, 10, -4 }, { 88715, 10, -4 }, { 150768, 10, -4 }, { 146782, 10, -4 }, { 132016, 10, -4 }, { 139987, 10, -4 }, { 125221, 10, -4 }, { 121235, 10, -4 }, { 146782, 10, -4 }, { 150768, 10, -4 }, { 88715, 10, -4 }, { 96686, 10, -4 }, { 8192, 10, -3 }, { 77934, 10, -4 }, { 12405, 10, -3 }, { 150031, 10, -4 }, { 109651, 10, -4 }, { 118121, 10, -4 }, { 12039, 10, -3 }, { 11039, 10, -3 }, { 101921, 10, -4 }, { 99651, 10, -4 }, { 117341, 10, -4 }, { 111141, 10, -4 }, { 117341, 10, -4 }, { 116972, 10, -4 }, { 119241, 10, -4 }, { 127711, 10, -4 }, { 121972, 10, -4 }, { 150031, 10, -4 }, { 121972, 10, -4 }, { 136002, 10, -4 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 5404, 10, -3 }, { 0, 10, 0 } }, y { { 9975, 10, -3 }, { 1089, 10, -4 }, { 9749, 10, -4 }, { 4475, 10, -3 }, { 8975, 10, -3 }, { 60475, 10, -4 }, { 65475, 10, -4 }, { 75475, 10, -4 }, { 50475, 10, -4 }, { 6975, 10, -3 }, { 2975, 10, -3 }, { 4475, 10, -3 }, { 8975, 10, -3 }, { 5975, 10, -3 }, { 1975, 10, -3 }, { 2475, 10, -3 }, { 7475, 10, -3 }, { 5475, 10, -3 }, { 4475, 10, -3 }, { 9749, 10, -4 }, { 2475, 10, -3 }, { 5475, 10, -3 }, { 3975, 10, -3 }, { 8475, 10, -3 }, { 7475, 10, -3 }, { 4749, 10, -4 }, { 1975, 10, -3 }, { 3975, 10, -3 }, { 9749, 10, -4 }, { 16089, 10, -4 }, { 3341, 10, -3 }, { 7475, 10, -3 }, { 66089, 10, -4 }, { 8475, 10, -3 }, { 9975, 10, -3 }, { 104749, 10, -4 }, { 104749, 10, -4 }, { 114749, 10, -4 }, { 114749, 10, -4 }, { 119749, 10, -4 }, { 60475, 10, -4 }, { 65475, 10, -4 }, { 65475, 10, -4 }, { 60475, 10, -4 }, { 6285, 10, -3 }, { 1665, 10, -3 }, { 60576, 10, -4 }, { 53673, 10, -4 }, { 3855, 10, -3 }, { 3923, 10, -4 }, { 10826, 10, -4 }, { 29499, 10, -4 }, { 29499, 10, -4 }, { 53673, 10, -4 }, { 60576, 10, -4 }, { 35, 10, -1 }, { 35, 10, -1 }, { 90576, 10, -4 }, { 83673, 10, -4 }, { 68923, 10, -4 }, { 75826, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 25576, 10, -4 }, { 18673, 10, -4 }, { 2665, 10, -3 }, { 4165, 10, -3 }, { 12989, 10, -4 }, { 1072, 10, -3 }, { 19189, 10, -4 }, { 3651, 10, -3 }, { 38779, 10, -4 }, { 3031, 10, -3 }, { 8095, 10, -3 }, { 7475, 10, -3 }, { 6855, 10, -3 }, { 69189, 10, -4 }, { 6072, 10, -3 }, { 62989, 10, -4 }, { 101649, 10, -4 }, { 117849, 10, -4 }, { 117849, 10, -4 }, { 125949, 10, -4 }, { 54275, 10, -4 }, { 71675, 10, -4 }, { 63575, 10, -4 }, { 62375, 10, -4 } }, style { annotation { wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 19, 35, 35, 36, 37, 38, 39 }, aid2 { 10, 28, 36, 37, 38, 39, 40, 40 } } } } } }, 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 { 933, 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 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 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 '00000371F07BB9800400000000000000000000000000000000003C78 81000000000000010000001F02100800000DAAC1903432C883C00200880025D258008200002107 000888818866C808643AC1D3B1D43008609600C8D9871C81C00E80000000000000100000000000 000020000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-piperazin -1-yl]-N-[1-(4,4-difluorocyclohexyl)-1-methyl-ethyl]piperidine-3-carboxamide;f umaric 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 "(E)-2-butenedioic acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-1-piperazinyl]-N-[2-(4, 4-difluorocyclohexyl)propan-2-yl]-3-piperidinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-but-2-enedioic acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin- 1-yl]-N-[2-(4,4-difluorocyclohexyl)propan-2-yl]piperidine-3-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-but-2-enedioic acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-[2-(4, 4-difluorocyclohexyl)propan-2-yl]piperidine-3-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3S,5R)-N-[2-[4,4-bis(fluoranyl)cyclohexyl]propan-2-yl]-5- [4-(2-chlorophenyl)-2,2-dimethyl-5-oxidanylidene-piperazin-1-yl]piperidine-3-c arboxamide;(E)-but-2-enedioic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3S,5R)-5-[4-(2-chlorophenyl)-5-keto-2,2-dimethyl-piperazi no]-N-[1-(4,4-difluorocyclohexyl)-1-methyl-ethyl]nipecotamide;fumaric 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/C27H39ClF2N4O2.C4H4O4/c1-25(2)17-33(22-8-6-5-7-21 (22)28)23(35)16-34(25)20-13-18(14-31-15-20)24(36)32-26(3,4)19-9-11-27(29,30)12 -10-19;5-3(6)1-2-4(7)8/h5-8,18-20,31H,9-17H2,1-4H3,(H,32,36);1-2H,(H,5,6)(H,7, 8)/b;2-1+/t18-,20+;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "KMJMAZGOFKTSKI-FBQZCPRFSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "640.2839191" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C31H43ClF2N4O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "641.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1(CN(C(=O)CN1C2CC(CNC2)C(=O)NC(C)(C)C3CCC(CC3)(F)F)C4=CC =CC=C4Cl)C.C(=CC(=O)O)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1(CN(C(=O)CN1[C@@H]2C[C@@H](CNC2)C(=O)NC(C)(C)C3CCC(CC3) (F)F)C4=CC=CC=C4Cl)C.C(=C/C(=O)O)\C(=O)O" }, { 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 { 139, 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 "640.2839191" } }, count { heavy-atom 44, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }