PC-Compound ::= { id { id cid 10146603 }, 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, 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, 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, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 20, 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, 31, 32, 32, 33, 33, 34, 35, 35, 35, 36, 37, 37, 39, 39, 40, 41, 42, 42, 43, 43, 44 }, aid2 { 36, 38, 40, 41, 25, 29, 19, 34, 12, 17, 18, 15, 16, 20, 19, 30, 31, 26, 28, 34, 13, 14, 19, 15, 47, 48, 16, 45, 46, 51, 52, 49, 50, 21, 53, 54, 22, 55, 56, 23, 57, 58, 24, 61, 62, 24, 59, 60, 25, 63, 64, 65, 66, 26, 27, 67, 68, 32, 33, 29, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 36, 79, 37, 80, 35, 39, 81, 82, 38, 38, 83, 40, 41, 42, 43, 44, 84, 44, 85, 86 }, 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, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single } }, stereo { tetrahedral { center 25, 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, 84, 85, 86 }, conformers { { x { { 3732, 10, -3 }, { 2, 10, 0 }, { 34641, 10, -4 }, { 64641, 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 }, { 58301, 10, -4 }, { 63301, 10, -4 }, { 88019, 10, -4 }, { 76886, 10, -4 }, { 54641, 10, -4 }, { 86283, 10, -4 }, { 54641, 10, -4 }, { 49641, 10, -4 }, { 45981, 10, -4 }, { 64641, 10, -4 }, { 69641, 10, -4 }, { 43301, 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 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 77259, 10, -4 }, { 85108, 10, -4 }, { 66125, 10, -4 }, { 63399, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 79986, 10, -4 }, { 72136, 10, -4 }, { 91119, 10, -4 }, { 93845, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 92483, 10, -4 }, { 87359, 10, -4 }, { 44892, 10, -4 }, { 44892, 10, -4 }, { 63564, 10, -4 }, { 70467, 10, -4 }, { 7439, 10, -3 }, { 7439, 10, -3 }, { 48671, 10, -4 }, { 40201, 10, -4 }, { 37932, 10, -4 }, { 37932, 10, -4 }, { 40201, 10, -4 }, { 48671, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 5939, 10, -3 }, { 5939, 10, -3 }, { 23291, 10, -4 }, { 28441, 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 }, { 50119, 10, -4 }, { 11459, 10, -4 }, { 50894, 10, -4 }, { 64163, 10, -4 }, { 6459, 10, -4 }, { 60743, 10, -4 }, { -3541, 10, -4 }, { -12201, 10, -4 }, { 1459, 10, -4 }, { -20862, 10, -4 }, { -12201, 10, -4 }, { 5878, 10, -3 }, { 41459, 10, -4 }, { 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 }, { 42285, 10, -4 }, { 35382, 10, -4 }, { 35382, 10, -4 }, { 42285, 10, -4 }, { 27536, 10, -4 }, { 20633, 10, -4 }, { 20633, 10, -4 }, { 27536, 10, -4 }, { 39097, 10, -4 }, { 40481, 10, -4 }, { 63104, 10, -4 }, { 55614, 10, -4 }, { 5633, 10, -4 }, { 12536, 10, -4 }, { 69532, 10, -4 }, { 68148, 10, -4 }, { 45525, 10, -4 }, { 53015, 10, -4 }, { 12285, 10, -4 }, { 5382, 10, -4 }, { 60743, 10, -4 }, { 66848, 10, -4 }, { -8216, 10, -4 }, { -16187, 10, -4 }, { -26967, 10, -4 }, { -22982, 10, -4 }, { -16187, 10, -4 }, { -8216, 10, -4 }, { 6188, 10, -3 }, { 64149, 10, -4 }, { 5568, 10, -3 }, { 44559, 10, -4 }, { 3609, 10, -3 }, { 38359, 10, -4 }, { 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 { 25, 27, 27, 32, 33, 36, 37, 39, 39, 40, 41, 42, 43 }, aid2 { 23, 32, 33, 36, 37, 38, 38, 40, 41, 42, 43, 44, 44 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 967, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371F07FB0000700000000000000000000000000000000003C78B1 020000000000014000001E02000000000CCEE19826320083000400880221521000020000200500 088A41880A880A663281F73997300026C60198A8079CC8E08E8400002000810004080000400102 0008000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-[2-[2-(3,4-dichlorophenyl)-4-[2-(2,6-dichlorophenyl)acetyl ]morpholin-2-yl]ethyl]-N,N-dimethyl-4-(1-piperidyl)piperidine-4-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-[2-[2-(3,4-dichlorophenyl)-4-[2-(2,6-dichlorophenyl)-1-oxo ethyl]-2-morpholinyl]ethyl]-N,N-dimethyl-4-(1-piperidinyl)-4-piperidinecarboxa mide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-[2-[2-(3,4-dichlorophenyl)-4-[2-(2,6-dichlorophenyl)acetyl ]morpholin-2-yl]ethyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-[2-[4-[2-[2,6-bis(chloranyl)phenyl]ethanoyl]-2-(3,4-dichlo rophenyl)morpholin-2-yl]ethyl]-N,N-dimethyl-4-piperidin-1-yl-piperidine-4-carb oxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-[2-[2-(3,4-dichlorophenyl)-4-[2-(2,6-dichlorophenyl)acetyl ]morpholin-2-yl]ethyl]-N,N-dimethyl-4-piperidino-isonipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C33H42Cl4N4O3/c1-38(2)31(43)32(41-14-4-3-5-15-41)11 -16-39(17-12-32)18-13-33(24-9-10-28(36)29(37)21-24)23-40(19-20-44-33)30(42)22- 25-26(34)7-6-8-27(25)35/h6-10,21H,3-5,11-20,22-23H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "DBLDDTISJNDPSW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 6, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 684198152, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C33H42Cl4N4O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 68452358, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CN(C)C(=O)C1(CCN(CC1)CCC2(CN(CCO2)C(=O)CC3=C(C=CC=C3Cl)Cl)C4 =CC(=C(C=C4)Cl)Cl)N5CCCCC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CN(C)C(=O)C1(CCN(CC1)CCC2(CN(CCO2)C(=O)CC3=C(C=CC=C3Cl)Cl)C4 =CC(=C(C=C4)Cl)Cl)N5CCCCC5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 563, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 682201102, 10, -6 } } }, count { heavy-atom 44, 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 } }