PC-Compounds ::= { { id { id cid 10146466 }, 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 }, 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, 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, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34, 35, 36, 36, 38, 38, 39, 40, 40, 41, 42, 42, 43 }, aid2 { 35, 37, 39, 41, 24, 29, 20, 33, 12, 17, 18, 15, 16, 19, 20, 30, 68, 26, 28, 33, 13, 14, 20, 15, 44, 45, 16, 46, 47, 48, 49, 50, 51, 21, 52, 53, 22, 54, 55, 23, 56, 57, 25, 58, 59, 25, 60, 61, 24, 62, 63, 26, 27, 64, 65, 66, 67, 31, 32, 29, 69, 70, 71, 72, 73, 74, 75, 35, 76, 36, 77, 34, 38, 78, 79, 37, 37, 80, 39, 40, 41, 42, 81, 43, 43, 82, 83 }, 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, 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, double, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 24, above 5, top 23, bottom 26, below 27, 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 }, conformers { { x { { 3732, 10, -3 }, { 2, 10, 0 }, { 34641, 10, -4 }, { 24641, 10, -4 }, { 64641, 10, -4 }, { 60038, 10, -4 }, { 39641, 10, -4 }, { 70962, 10, -4 }, { 63301, 10, -4 }, { 48301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 80359, 10, -4 }, { 69225, 10, -4 }, { 63301, 10, -4 }, { 58301, 10, -4 }, { 88019, 10, -4 }, { 76886, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 86283, 10, -4 }, { 49641, 10, -4 }, { 45981, 10, -4 }, { 64641, 10, -4 }, { 69641, 10, -4 }, { 43301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 49641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 49641, 10, -4 }, { 39641, 10, -4 }, { 54641, 10, -4 }, { 34641, 10, -4 }, { 49641, 10, -4 }, { 39641, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 77259, 10, -4 }, { 85108, 10, -4 }, { 66125, 10, -4 }, { 63399, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 91119, 10, -4 }, { 93845, 10, -4 }, { 79986, 10, -4 }, { 72136, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 92483, 10, -4 }, { 87359, 10, -4 }, { 44892, 10, -4 }, { 44892, 10, -4 }, { 45201, 10, -4 }, { 63564, 10, -4 }, { 70467, 10, -4 }, { 7439, 10, -3 }, { 7439, 10, -3 }, { 48671, 10, -4 }, { 40201, 10, -4 }, { 37932, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 5939, 10, -3 }, { 5939, 10, -3 }, { 23291, 10, -4 }, { 60841, 10, -4 }, { 52741, 10, -4 }, { 36541, 10, -4 } }, y { { 26459, 10, -4 }, { 16459, 10, -4 }, { -38182, 10, -4 }, { -55502, 10, -4 }, { -3541, 10, -4 }, { 59967, 10, -4 }, { -29522, 10, -4 }, { 47887, 10, -4 }, { 21459, 10, -4 }, { 50119, 10, -4 }, { -20862, 10, -4 }, { 41459, 10, -4 }, { 36459, 10, -4 }, { 36459, 10, -4 }, { 26459, 10, -4 }, { 26459, 10, -4 }, { 44467, 10, -4 }, { 57735, 10, -4 }, { 11459, 10, -4 }, { 50119, 10, -4 }, { 50894, 10, -4 }, { 64163, 10, -4 }, { 6459, 10, -4 }, { -3541, 10, -4 }, { 60743, 10, -4 }, { -12201, 10, -4 }, { 1459, 10, -4 }, { -20862, 10, -4 }, { -12201, 10, -4 }, { 5878, 10, -3 }, { 11459, 10, -4 }, { -3541, 10, -4 }, { -29522, 10, -4 }, { -38182, 10, -4 }, { 16459, 10, -4 }, { 1459, 10, -4 }, { 11459, 10, -4 }, { -46842, 10, -4 }, { -46842, 10, -4 }, { -55502, 10, -4 }, { -55502, 10, -4 }, { -64163, 10, -4 }, { -64163, 10, -4 }, { 35382, 10, -4 }, { 42285, 10, -4 }, { 42285, 10, -4 }, { 35382, 10, -4 }, { 20633, 10, -4 }, { 27536, 10, -4 }, { 27536, 10, -4 }, { 20633, 10, -4 }, { 39097, 10, -4 }, { 40481, 10, -4 }, { 63104, 10, -4 }, { 55614, 10, -4 }, { 5633, 10, -4 }, { 12536, 10, -4 }, { 45525, 10, -4 }, { 53015, 10, -4 }, { 69532, 10, -4 }, { 68148, 10, -4 }, { 12285, 10, -4 }, { 5382, 10, -4 }, { 60743, 10, -4 }, { 66848, 10, -4 }, { -8216, 10, -4 }, { -16187, 10, -4 }, { 4475, 10, -3 }, { -26967, 10, -4 }, { -22982, 10, -4 }, { -16187, 10, -4 }, { -8216, 10, -4 }, { 6188, 10, -3 }, { 64149, 10, -4 }, { 5568, 10, -3 }, { 14559, 10, -4 }, { -9741, 10, -4 }, { -42167, 10, -4 }, { -34197, 10, -4 }, { -1641, 10, -4 }, { -55502, 10, -4 }, { -69532, 10, -4 }, { -69532, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 24, 27, 27, 31, 32, 35, 36, 38, 38, 39, 40, 41, 42 }, aid2 { 23, 31, 32, 35, 36, 37, 37, 39, 40, 41, 42, 43, 43 } } } } } }, 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 { 948, 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 1 }, { 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 8 }, { 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 B1020000000000014000001E02100000000CCEE19826320083C004008802215210000200002005 00088AC1880A880A663281F73997300026C60198A8079CC8E08E84000020000100040800004000 020008000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-[2-(3,4-dichlorophenyl)-4-[2-(2,3-dichlorophenyl)acet yl]morpholin-2-yl]ethyl]-N-methyl-4-(1-piperidyl)piperidine-4-carboxamide" }, { 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 "1-[2-[2-(3,4-dichlorophenyl)-4-[2-(2,3-dichlorophenyl)-1-o xoethyl]-2-morpholinyl]ethyl]-N-methyl-4-(1-piperidinyl)-4-piperidinecarboxami de" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-[2-(3,4-dichlorophenyl)-4-[2-(2,3-dichlorophenyl)acet yl]morpholin-2-yl]ethyl]-N-methyl-4-piperidin-1-ylpiperidine-4-carboxam ide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-[2-(3,4-dichlorophenyl)-4-[2-(2,3-dichlorophenyl)acet yl]morpholin-2-yl]ethyl]-N-methyl-4-piperidin-1-ylpiperidine-4-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-[4-[2-[2,3-bis(chloranyl)phenyl]ethanoyl]-2-(3,4-dich lorophenyl)morpholin-2-yl]ethyl]-N-methyl-4-piperidin-1-yl-piperidine-4-carbox amide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-[2-(3,4-dichlorophenyl)-4-[2-(2,3-dichlorophenyl)acet yl]morpholin-2-yl]ethyl]-N-methyl-4-piperidino-isonipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C32H40Cl4N4O3/c1-37-30(42)31(40-13-3-2-4-14-40)10 -15-38(16-11-31)17-12-32(24-8-9-25(33)27(35)21-24)22-39(18-19-43-32)28(41)20-2 3-6-5-7-26(34)29(23)36/h5-9,21H,2-4,10-20,22H2,1H3,(H,37,42)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HUJZVXZJEZFIBG-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 { 58, 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 "670.182502" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C32H40Cl4N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "670.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CNC(=O)C1(CCN(CC1)CCC2(CN(CCO2)C(=O)CC3=C(C(=CC=C3)Cl)Cl)C 4=CC(=C(C=C4)Cl)Cl)N5CCCCC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CNC(=O)C1(CCN(CC1)CCC2(CN(CCO2)C(=O)CC3=C(C(=CC=C3)Cl)Cl)C 4=CC(=C(C=C4)Cl)Cl)N5CCCCC5" }, { 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 { 651, 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 "668.185452" } }, count { heavy-atom 43, 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 1, tautomers -1 } } }