PC-Compound ::= { id { id cid 9960870 }, 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 }, element { 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 25, 26, 26, 27, 27, 28, 28, 28, 29, 30, 30, 32, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43 }, aid2 { 29, 31, 10, 21, 24, 25, 12, 13, 14, 15, 16, 17, 18, 20, 25, 24, 32, 33, 11, 18, 19, 12, 44, 45, 46, 47, 15, 50, 51, 16, 48, 49, 54, 55, 52, 53, 22, 23, 24, 56, 57, 26, 27, 21, 58, 59, 60, 61, 62, 66, 67, 63, 64, 65, 28, 29, 68, 30, 69, 34, 70, 71, 31, 31, 72, 76, 77, 78, 73, 74, 75, 35, 36, 37, 79, 38, 80, 39, 40, 39, 41, 81, 42, 82, 83, 43, 84, 85, 86, 87, 88, 89, 90, 91 }, order { 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, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 3, top 11, bottom 18, below 19, 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 }, conformers { { x { { 110622, 10, -4 }, { 100622, 10, -4 }, { 89282, 10, -4 }, { 45622, 10, -4 }, { 54641, 10, -4 }, { 60622, 10, -4 }, { 50622, 10, -4 }, { 71962, 10, -4 }, { 30622, 10, -4 }, { 80622, 10, -4 }, { 75622, 10, -4 }, { 65622, 10, -4 }, { 50622, 10, -4 }, { 65622, 10, -4 }, { 45622, 10, -4 }, { 60622, 10, -4 }, { 45622, 10, -4 }, { 71962, 10, -4 }, { 85622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 36962, 10, -4 }, { 54282, 10, -4 }, { 40622, 10, -4 }, { 63301, 10, -4 }, { 95622, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 100622, 10, -4 }, { 85622, 10, -4 }, { 95622, 10, -4 }, { 25622, 10, -4 }, { 25622, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 81448, 10, -4 }, { 74545, 10, -4 }, { 59796, 10, -4 }, { 66698, 10, -4 }, { 70371, 10, -4 }, { 70371, 10, -4 }, { 44796, 10, -4 }, { 51698, 10, -4 }, { 66448, 10, -4 }, { 59545, 10, -4 }, { 40872, 10, -4 }, { 40872, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 33862, 10, -4 }, { 57382, 10, -4 }, { 59651, 10, -4 }, { 51182, 10, -4 }, { 31592, 10, -4 }, { 40062, 10, -4 }, { 98722, 10, -4 }, { 74422, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 82522, 10, -4 }, { 20252, 10, -4 }, { 22522, 10, -4 }, { 30991, 10, -4 }, { 30991, 10, -4 }, { 22522, 10, -4 }, { 20252, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3422, 10, -3 }, { 31951, 10, -4 }, { 4042, 10, -3 } }, y { { 1951, 10, -3 }, { 3683, 10, -3 }, { -2811, 10, -4 }, { 62811, 10, -4 }, { -12811, 10, -4 }, { 1951, 10, -3 }, { 3683, 10, -3 }, { -12811, 10, -4 }, { 54151, 10, -4 }, { 2189, 10, -4 }, { 10849, 10, -4 }, { 10849, 10, -4 }, { 1951, 10, -3 }, { 2817, 10, -3 }, { 2817, 10, -3 }, { 3683, 10, -3 }, { 4549, 10, -3 }, { -2811, 10, -4 }, { 10849, 10, -4 }, { -17811, 10, -4 }, { -12811, 10, -4 }, { 4049, 10, -3 }, { 5049, 10, -3 }, { 54151, 10, -4 }, { -17811, 10, -4 }, { 10849, 10, -4 }, { 1951, 10, -3 }, { -27811, 10, -4 }, { 1951, 10, -3 }, { 2817, 10, -3 }, { 2817, 10, -3 }, { 62811, 10, -4 }, { 4549, 10, -3 }, { -32811, 10, -4 }, { -27811, 10, -4 }, { -42811, 10, -4 }, { -32811, 10, -4 }, { -47811, 10, -4 }, { -42811, 10, -4 }, { -27811, 10, -4 }, { -57811, 10, -4 }, { -32811, 10, -4 }, { -62811, 10, -4 }, { 1297, 10, -3 }, { 16955, 10, -4 }, { 8729, 10, -4 }, { 4744, 10, -4 }, { 24185, 10, -4 }, { 32155, 10, -4 }, { 17389, 10, -4 }, { 13404, 10, -4 }, { 38951, 10, -4 }, { 42936, 10, -4 }, { 32155, 10, -4 }, { 24185, 10, -4 }, { 3015, 10, -4 }, { -3888, 10, -4 }, { -2256, 10, -3 }, { -2256, 10, -3 }, { -18637, 10, -4 }, { -11734, 10, -4 }, { 4586, 10, -3 }, { 45121, 10, -4 }, { 5359, 10, -3 }, { 5586, 10, -3 }, { 3739, 10, -3 }, { 35121, 10, -4 }, { 548, 10, -3 }, { 1951, 10, -3 }, { -33637, 10, -4 }, { -26734, 10, -4 }, { 33539, 10, -4 }, { 4859, 10, -3 }, { 40121, 10, -4 }, { 4239, 10, -3 }, { 65911, 10, -4 }, { 6818, 10, -3 }, { 59711, 10, -4 }, { -21611, 10, -4 }, { -45911, 10, -4 }, { -45911, 10, -4 }, { -23061, 10, -4 }, { -23061, 10, -4 }, { -63637, 10, -4 }, { -56734, 10, -4 }, { -27442, 10, -4 }, { -35911, 10, -4 }, { -3818, 10, -3 }, { -57442, 10, -4 }, { -65911, 10, -4 }, { -6818, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 19, 19, 26, 27, 29, 30, 34, 34, 35, 36, 37, 38 }, aid2 { 11, 26, 27, 29, 30, 31, 31, 35, 36, 37, 38, 39, 39 } } } } } }, 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 { 915, 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 10 }, { 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 '00000371F07FB0000600000000000000000000000000000000003C7881 000000000000014000001E02000000000CCEE19826320083000400880221521000020000200500 088A41880A880A663281B73997300026C60198A80798C8E08E8400022000000004080004400000 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 "2-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-diethylphenyl)acet yl]morpholin-2-yl]ethyl]piperazin-1-yl]-N,N,2-trimethyl-propanamide" }, { 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 "2-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-diethylphenyl)-1-o xoethyl]-2-morpholinyl]ethyl]-1-piperazinyl]-N,N,2-trimethylpropanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-diethylphenyl)acet yl]morpholin-2-yl]ethyl]piperazin-1-yl]-N,N,2-trimethylpropanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-diethylphenyl)etha noyl]morpholin-2-yl]ethyl]piperazin-1-yl]-N,N,2-trimethyl-propanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-diethylphenyl)acet yl]morpholin-2-yl]ethyl]piperazino]-N,N,2-trimethyl-propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C34H48Cl2N4O3/c1-7-25-19-26(8-2)21-27(20-25)22-31(4 1)39-17-18-43-34(24-39,28-9-10-29(35)30(36)23-28)11-12-38-13-15-40(16-14-38)33 (3,4)32(42)37(5)6/h9-10,19-21,23H,7-8,11-18,22,24H2,1-6H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "KPWXTCJTSGWVRE-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 { 55, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 630310347, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C34H48Cl2N4O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 63167592, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCC1=CC(=CC(=C1)CC(=O)N2CCOC(C2)(CCN3CCN(CC3)C(C)(C)C(=O)N(C )C)C4=CC(=C(C=C4)Cl)Cl)CC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCC1=CC(=CC(=C1)CC(=O)N2CCOC(C2)(CCN3CCN(CC3)C(C)(C)C(=O)N(C )C)C4=CC(=C(C=C4)Cl)Cl)CC" }, { 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 { 630310347, 10, -6 } } }, 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 } }