PC-Compound ::= { id { id cid 241479 }, 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 }, element { cl, cl, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 23, 22, 19, 53, 18, 54, 6, 12, 13, 7, 8, 28, 9, 29, 30, 10, 31, 32, 11, 33, 34, 11, 35, 36, 37, 38, 15, 39, 40, 14, 41, 42, 17, 18, 16, 19, 20, 43, 21, 44, 22, 23, 24, 27, 25, 26, 25, 24, 45, 46, 47, 48, 49, 50, 51, 52 }, order { 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, double, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 94651, 10, -4 }, { 25369, 10, -4 }, { 77331, 10, -4 }, { 25369, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 5672, 10, -3 }, { 62131, 10, -4 }, { 66116, 10, -4 }, { 36584, 10, -4 }, { 40569, 10, -4 }, { 66116, 10, -4 }, { 62131, 10, -4 }, { 40569, 10, -4 }, { 36584, 10, -4 }, { 55335, 10, -4 }, { 47365, 10, -4 }, { 56025, 10, -4 }, { 63996, 10, -4 }, { 40569, 10, -4 }, { 36584, 10, -4 }, { 63301, 10, -4 }, { 5672, 10, -3 }, { 9136, 10, -3 }, { 4269, 10, -3 }, { 5691, 10, -3 }, { 6538, 10, -3 }, { 6311, 10, -3 }, { 83531, 10, -4 }, { 77331, 10, -4 }, { 71131, 10, -4 }, { 827, 10, -2 }, { 2, 10, 0 } }, y { { -25, 10, -2 }, { -325, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { 325, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { 175, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { 275, 10, -2 }, { 94, 10, -2 }, { 11674, 10, -4 }, { 18577, 10, -4 }, { 18577, 10, -4 }, { 11674, 10, -4 }, { 26423, 10, -4 }, { 33326, 10, -4 }, { 33326, 10, -4 }, { 26423, 10, -4 }, { 3725, 10, -3 }, { 3725, 10, -3 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 3326, 10, -4 }, { -3577, 10, -4 }, { 156, 10, -2 }, { -144, 10, -2 }, { 156, 10, -2 }, { -387, 10, -2 }, { -37869, 10, -4 }, { -356, 10, -2 }, { -27131, 10, -4 }, { 275, 10, -2 }, { 337, 10, -2 }, { 275, 10, -2 }, { -156, 10, -2 }, { -156, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 15, 16, 17, 18, 19, 20, 21, 22, 23 }, aid2 { 17, 18, 16, 19, 20, 21, 22, 23, 24, 25, 25, 24 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 428, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E07A30000600000000000000000000000000000000003060C0 000000000000014000001E02000800000C2EC19824320683000200800220420000820000202540 0088000C0F8808262283931384700866C01188980790C0600E2000022000080800400004400010 1000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-chloro-6-[[(3-chloro-2-hydroxy-5-methyl-phenyl)methyl-cycl ohexyl-amino]methyl]-4-methyl-phenol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-chloro-6-[[(3-chloro-2-hydroxy-5-methylphenyl)methyl-cyclo hexylamino]methyl]-4-methylphenol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-chloro-6-[[(3-chloro-2-hydroxy-5-methylphenyl)methyl-cyclo hexylamino]methyl]-4-methylphenol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-chloranyl-6-[[(3-chloranyl-5-methyl-2-oxidanyl-phenyl)meth yl-cyclohexyl-amino]methyl]-4-methyl-phenol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-chloro-6-[[(3-chloro-2-hydroxy-5-methyl-benzyl)-cyclohexyl -amino]methyl]-4-methyl-phenol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C22H27Cl2NO2/c1-14-8-16(21(26)19(23)10-14)12-25(18- 6-4-3-5-7-18)13-17-9-15(2)11-20(24)22(17)27/h8-11,18,26-27H,3-7,12-13H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "PEQZDZSTBPUOHB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 63, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 407141884, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C22H27Cl2NO2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 40836128, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=CC(=C(C(=C1)Cl)O)CN(CC2=C(C(=CC(=C2)C)Cl)O)C3CCCCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=CC(=C(C(=C1)Cl)O)CN(CC2=C(C(=CC(=C2)C)Cl)O)C3CCCCC3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 437, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 407141884, 10, -6 } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } }