PC-Compounds ::= { { id { id cid 18677193 }, 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, 88, 89, 90, 91, 92, 93, 94, 95 }, element { cl, cl, cl, cl, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 27, 28, 28, 29, 29, 30, 30, 30, 31, 32, 32, 33, 33, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 39, 40, 40, 40, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45 }, aid2 { 31, 34, 94, 95, 12, 23, 26, 27, 14, 15, 16, 18, 19, 20, 17, 22, 27, 26, 75, 76, 13, 17, 21, 14, 46, 47, 48, 49, 18, 50, 51, 19, 52, 53, 54, 55, 56, 57, 58, 59, 24, 25, 26, 28, 29, 23, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 30, 31, 70, 32, 71, 33, 72, 73, 34, 34, 74, 35, 36, 37, 77, 38, 78, 39, 41, 40, 41, 42, 43, 79, 44, 45, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93 }, order { single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, 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 } }, stereo { tetrahedral { center 12, above 5, top 13, bottom 17, below 21, 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, 87, 88, 89, 90, 91, 92, 93, 94, 95 }, conformers { { x { { 95991, 10, -4 }, { 85991, 10, -4 }, { 115991, 10, -4 }, { 115991, 10, -4 }, { 74651, 10, -4 }, { 30991, 10, -4 }, { 4001, 10, -3 }, { 45991, 10, -4 }, { 35991, 10, -4 }, { 57331, 10, -4 }, { 15991, 10, -4 }, { 65991, 10, -4 }, { 60991, 10, -4 }, { 50991, 10, -4 }, { 35991, 10, -4 }, { 50991, 10, -4 }, { 57331, 10, -4 }, { 30991, 10, -4 }, { 45991, 10, -4 }, { 30991, 10, -4 }, { 70991, 10, -4 }, { 65991, 10, -4 }, { 74651, 10, -4 }, { 22331, 10, -4 }, { 39651, 10, -4 }, { 25991, 10, -4 }, { 48671, 10, -4 }, { 80991, 10, -4 }, { 65991, 10, -4 }, { 48671, 10, -4 }, { 85991, 10, -4 }, { 70991, 10, -4 }, { 4001, 10, -3 }, { 80991, 10, -4 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 66817, 10, -4 }, { 59915, 10, -4 }, { 45165, 10, -4 }, { 52068, 10, -4 }, { 30165, 10, -4 }, { 37068, 10, -4 }, { 55741, 10, -4 }, { 55741, 10, -4 }, { 5521, 10, -3 }, { 51225, 10, -4 }, { 26242, 10, -4 }, { 26242, 10, -4 }, { 51817, 10, -4 }, { 44915, 10, -4 }, { 62006, 10, -4 }, { 69976, 10, -4 }, { 76772, 10, -4 }, { 80757, 10, -4 }, { 19231, 10, -4 }, { 16962, 10, -4 }, { 25431, 10, -4 }, { 42751, 10, -4 }, { 45021, 10, -4 }, { 36551, 10, -4 }, { 84091, 10, -4 }, { 59791, 10, -4 }, { 50791, 10, -4 }, { 54776, 10, -4 }, { 67891, 10, -4 }, { 12891, 10, -4 }, { 12891, 10, -4 }, { 4538, 10, -3 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 1732, 10, -3 }, { 1959, 10, -3 }, { 1732, 10, -3 }, { 2579, 10, -3 }, { 3691, 10, -3 }, { 4538, 10, -3 }, { 4311, 10, -3 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 2023, 10, -3 }, { 1403, 10, -3 }, { 783, 10, -3 }, { 125991, 10, -4 }, { 125991, 10, -4 } }, y { { 8769, 10, -3 }, { 10501, 10, -3 }, { 75496, 10, -4 }, { 50496, 10, -4 }, { 65369, 10, -4 }, { 130991, 10, -4 }, { 55369, 10, -4 }, { 8769, 10, -3 }, { 10501, 10, -3 }, { 55369, 10, -4 }, { 122331, 10, -4 }, { 70369, 10, -4 }, { 7903, 10, -3 }, { 7903, 10, -3 }, { 8769, 10, -3 }, { 9635, 10, -3 }, { 65369, 10, -4 }, { 9635, 10, -3 }, { 10501, 10, -3 }, { 113671, 10, -4 }, { 7903, 10, -3 }, { 50369, 10, -4 }, { 55369, 10, -4 }, { 108671, 10, -4 }, { 118671, 10, -4 }, { 122331, 10, -4 }, { 50369, 10, -4 }, { 7903, 10, -3 }, { 8769, 10, -3 }, { 40369, 10, -4 }, { 8769, 10, -3 }, { 9635, 10, -3 }, { 35369, 10, -4 }, { 9635, 10, -3 }, { 25369, 10, -4 }, { 40369, 10, -4 }, { 20369, 10, -4 }, { 35369, 10, -4 }, { 10369, 10, -4 }, { 40369, 10, -4 }, { 25369, 10, -4 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 35369, 10, -4 }, { 50369, 10, -4 }, { 8115, 10, -3 }, { 85135, 10, -4 }, { 76909, 10, -4 }, { 72924, 10, -4 }, { 85569, 10, -4 }, { 81584, 10, -4 }, { 92365, 10, -4 }, { 100335, 10, -4 }, { 71195, 10, -4 }, { 64293, 10, -4 }, { 100335, 10, -4 }, { 92365, 10, -4 }, { 107131, 10, -4 }, { 111116, 10, -4 }, { 4562, 10, -3 }, { 4562, 10, -3 }, { 49543, 10, -4 }, { 56446, 10, -4 }, { 11404, 10, -3 }, { 105571, 10, -4 }, { 103301, 10, -4 }, { 113301, 10, -4 }, { 121771, 10, -4 }, { 12404, 10, -3 }, { 7366, 10, -3 }, { 8769, 10, -3 }, { 34543, 10, -4 }, { 41446, 10, -4 }, { 101719, 10, -4 }, { 1277, 10, -2 }, { 116962, 10, -4 }, { 22269, 10, -4 }, { 46569, 10, -4 }, { 4169, 10, -4 }, { 34169, 10, -4 }, { 22269, 10, -4 }, { 10739, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 10739, 10, -4 }, { 40739, 10, -4 }, { 32269, 10, -4 }, { 3, 10, 0 }, { 50369, 10, -4 }, { 56569, 10, -4 }, { 50369, 10, -4 }, { 75496, 10, -4 }, { 50496, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 21, 21, 28, 29, 31, 32, 33, 33, 35, 36, 37, 38 }, aid2 { 13, 28, 29, 31, 32, 34, 34, 35, 36, 37, 38, 41, 41 } } } } } }, 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 { 925, 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 5 }, { 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 3 }, { 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 10 }, { 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 '00000371F07FB0000700000000000000000000000000000000003C78 81000000000000014000001E02100000000DCEE198263200834004008802215210000200002005 00088A41880A880A663281B73997300026C60198A80798C8E08E84000220000000040800044000 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-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-diisopropylpheny l)acetyl]morpholin-2-yl]ethyl]piperazin-1-yl]-2-methyl-propanamide;dihydrochlo ride" }, { 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-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-[3,5-di(propan-2-yl)p henyl]-1-oxoethyl]-2-morpholinyl]ethyl]-1-piperazinyl]-2-methylpropanamide;dih ydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-[3,5-di(propan-2-yl)p henyl]acetyl]morpholin-2-yl]ethyl]piperazin-1-yl]-2-methylpropanamide;dihydroc hloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-[3,5-di(propan-2-yl)p henyl]acetyl]morpholin-2-yl]ethyl]piperazin-1-yl]-2-methylpropanamide;dihydroc hloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-[3,5-di(propan-2-yl)p henyl]ethanoyl]morpholin-2-yl]ethyl]piperazin-1-yl]-2-methyl-propanamide;dihyd rochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-diisopropylpheny l)acetyl]morpholin-2-yl]ethyl]piperazino]-2-methyl-propionamide;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/C34H48Cl2N4O3.2ClH/c1-23(2)26-17-25(18-27(20-26)2 4(3)4)19-31(41)39-15-16-43-34(22-39,28-7-8-29(35)30(36)21-28)9-10-38-11-13-40( 14-12-38)33(5,6)32(37)42;;/h7-8,17-18,20-21,23-24H,9-16,19,22H2,1-6H3,(H2,37,4 2);2*1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HNMBROYHIYBJIS-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 "704.260752" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C34H50Cl4N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "704.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)C1=CC(=CC(=C1)CC(=O)N2CCOC(C2)(CCN3CCN(CC3)C(C)(C)C(= O)N)C4=CC(=C(C=C4)Cl)Cl)C(C)C.Cl.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)C1=CC(=CC(=C1)CC(=O)N2CCOC(C2)(CCN3CCN(CC3)C(C)(C)C(= O)N)C4=CC(=C(C=C4)Cl)Cl)C(C)C.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 { 791, 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 "702.263702" } }, count { heavy-atom 45, 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 } } }