PC-Compound ::= { id { id cid 58970655 }, 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, 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, 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, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 32, 33, 34, 34, 35, 35, 37, 37, 38, 38, 39, 39, 40, 40, 41 }, aid2 { 33, 36, 23, 27, 17, 31, 10, 15, 16, 13, 14, 18, 25, 28, 31, 24, 32, 72, 11, 12, 17, 14, 42, 43, 13, 44, 45, 48, 49, 46, 47, 19, 50, 51, 20, 52, 53, 24, 21, 54, 55, 22, 56, 57, 22, 58, 59, 23, 60, 61, 62, 63, 25, 26, 64, 65, 66, 67, 29, 30, 28, 68, 69, 70, 71, 33, 73, 34, 74, 35, 75, 76, 77, 36, 36, 78, 37, 38, 39, 79, 40, 80, 41, 81, 41, 82, 83 }, 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, 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, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 23, above 3, top 21, bottom 25, below 26, 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 { { 109544, 10, -4 }, { 99544, 10, -4 }, { 88204, 10, -4 }, { 43116, 10, -4 }, { 53564, 10, -4 }, { 39696, 10, -4 }, { 59544, 10, -4 }, { 70884, 10, -4 }, { 58204, 10, -4 }, { 49544, 10, -4 }, { 44544, 10, -4 }, { 59544, 10, -4 }, { 64544, 10, -4 }, { 49544, 10, -4 }, { 36276, 10, -4 }, { 33268, 10, -4 }, { 49544, 10, -4 }, { 64544, 10, -4 }, { 26428, 10, -4 }, { 2342, 10, -3 }, { 74544, 10, -4 }, { 2, 10, 0 }, { 79544, 10, -4 }, { 58204, 10, -4 }, { 70884, 10, -4 }, { 84544, 10, -4 }, { 88204, 10, -4 }, { 79544, 10, -4 }, { 94544, 10, -4 }, { 79544, 10, -4 }, { 62224, 10, -4 }, { 66865, 10, -4 }, { 99544, 10, -4 }, { 84544, 10, -4 }, { 62224, 10, -4 }, { 94544, 10, -4 }, { 70884, 10, -4 }, { 53564, 10, -4 }, { 70884, 10, -4 }, { 53564, 10, -4 }, { 62224, 10, -4 }, { 39795, 10, -4 }, { 39795, 10, -4 }, { 6537, 10, -3 }, { 58468, 10, -4 }, { 43718, 10, -4 }, { 50621, 10, -4 }, { 69294, 10, -4 }, { 69294, 10, -4 }, { 42382, 10, -4 }, { 36276, 10, -4 }, { 31148, 10, -4 }, { 38637, 10, -4 }, { 58718, 10, -4 }, { 65621, 10, -4 }, { 28548, 10, -4 }, { 21059, 10, -4 }, { 17314, 10, -4 }, { 23421, 10, -4 }, { 8037, 10, -3 }, { 73468, 10, -4 }, { 16015, 10, -4 }, { 14631, 10, -4 }, { 60325, 10, -4 }, { 6431, 10, -3 }, { 68764, 10, -4 }, { 64778, 10, -4 }, { 90325, 10, -4 }, { 9431, 10, -3 }, { 75559, 10, -4 }, { 8353, 10, -3 }, { 52835, 10, -4 }, { 97644, 10, -4 }, { 73344, 10, -4 }, { 69965, 10, -4 }, { 72234, 10, -4 }, { 63765, 10, -4 }, { 81444, 10, -4 }, { 76253, 10, -4 }, { 48194, 10, -4 }, { 76253, 10, -4 }, { 48194, 10, -4 }, { 62224, 10, -4 } }, y { { 1, 10, 0 }, { 2732, 10, -3 }, { -1232, 10, -3 }, { 44981, 10, -4 }, { -2232, 10, -3 }, { 29057, 10, -4 }, { 1, 10, 0 }, { -2232, 10, -3 }, { 5232, 10, -3 }, { 2732, 10, -3 }, { 1866, 10, -3 }, { 2732, 10, -3 }, { 1866, 10, -3 }, { 1, 10, 0 }, { 38454, 10, -4 }, { 21398, 10, -4 }, { 3732, 10, -3 }, { 134, 10, -3 }, { 4019, 10, -3 }, { 23133, 10, -4 }, { 134, 10, -3 }, { 3253, 10, -3 }, { -7321, 10, -4 }, { 4232, 10, -3 }, { -1232, 10, -3 }, { 134, 10, -3 }, { -2232, 10, -3 }, { -2732, 10, -3 }, { 134, 10, -3 }, { 1, 10, 0 }, { -2732, 10, -3 }, { 5732, 10, -3 }, { 1, 10, 0 }, { 1866, 10, -3 }, { -3732, 10, -3 }, { 1866, 10, -3 }, { -4232, 10, -3 }, { -4232, 10, -3 }, { -5232, 10, -3 }, { -5232, 10, -3 }, { -5732, 10, -3 }, { 22646, 10, -4 }, { 14675, 10, -4 }, { 29441, 10, -4 }, { 33426, 10, -4 }, { 7879, 10, -4 }, { 3894, 10, -4 }, { 14675, 10, -4 }, { 22646, 10, -4 }, { 3953, 10, -3 }, { 44654, 10, -4 }, { 15571, 10, -4 }, { 18297, 10, -4 }, { -781, 10, -4 }, { -4766, 10, -4 }, { 46016, 10, -4 }, { 4329, 10, -3 }, { 22056, 10, -4 }, { 16933, 10, -4 }, { 346, 10, -3 }, { 7446, 10, -4 }, { 37279, 10, -4 }, { 2943, 10, -3 }, { 36494, 10, -4 }, { 43397, 10, -4 }, { -6494, 10, -4 }, { -13397, 10, -4 }, { -28147, 10, -4 }, { -21244, 10, -4 }, { -3207, 10, -3 }, { -3207, 10, -3 }, { 5542, 10, -3 }, { -403, 10, -3 }, { 1, 10, 0 }, { 51951, 10, -4 }, { 6042, 10, -3 }, { 6269, 10, -3 }, { 2403, 10, -3 }, { -3922, 10, -3 }, { -3922, 10, -3 }, { -5542, 10, -3 }, { -5542, 10, -3 }, { -6352, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 23, 26, 26, 29, 30, 33, 34, 35, 35, 37, 38, 39, 40 }, aid2 { 21, 29, 30, 33, 34, 36, 36, 37, 38, 39, 40, 41, 41 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 873, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371F07FB0000600000000000000000000000000000000003C78B1 020000000000014000001E02100000000CCEE19826320083C004008802A1521000820000240500 088AC1880EC80A263281F73987310866C60198A9879CC8E08E8400002000000004080000400000 0008000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "1-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethy l]-4-(1-piperidyl)-4-piperidyl]-2-(methylamino)ethanone" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "1-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)-2-morpholinyl]ethy l]-4-(1-piperidinyl)-4-piperidinyl]-2-(methylamino)ethanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "1-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethy l]-4-piperidin-1-ylpiperidin-4-yl]-2-(methylamino)ethanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "1-[1-[2-[2-(3,4-dichlorophenyl)-4-(phenylcarbonyl)morpholin- 2-yl]ethyl]-4-piperidin-1-yl-piperidin-4-yl]-2-(methylamino)ethanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "1-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethy l]-4-piperidino-4-piperidyl]-2-(methylamino)ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C32H42Cl2N4O3/c1-35-23-29(39)31(38-15-6-3-7-16-38)1 2-17-36(18-13-31)19-14-32(26-10-11-27(33)28(34)22-26)24-37(20-21-41-32)30(40)2 5-8-4-2-5-9-25/h2,4-5,8-11,22,35H,3,6-7,12-21,23-24H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "JRMKVDYKAITQHM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 46, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 600263397, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C32H42Cl2N4O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 60160688, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CNCC(=O)C1(CCN(CC1)CCC2(CN(CCO2)C(=O)C3=CC=CC=C3)C4=CC(=C(C= C4)Cl)Cl)N5CCCCC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CNCC(=O)C1(CCN(CC1)CCC2(CN(CCO2)C(=O)C3=CC=CC=C3)C4=CC(=C(C= C4)Cl)Cl)N5CCCCC5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 651, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 600263397, 10, -6 } } }, count { heavy-atom 41, 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 2 } }