PC-Compound ::= { id { id cid 3203167 }, 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 }, element { o, o, o, o, n, n, 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, 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, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 26, 26, 27, 28, 28, 29, 29, 30, 32, 32, 32, 33, 33 }, aid2 { 23, 61, 25, 30, 32, 31, 33, 11, 15, 16, 8, 13, 14, 9, 13, 9, 25, 27, 58, 12, 13, 34, 17, 18, 35, 20, 21, 22, 19, 36, 37, 23, 38, 39, 41, 42, 43, 40, 44, 45, 24, 25, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 26, 57, 27, 28, 29, 30, 59, 31, 60, 31, 33, 62, 63, 64, 65 }, order { single, single, double, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 5, top 12, bottom 13, below 34, 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 }, conformers { { x { { 64526, 10, -4 }, { 81962, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 81923, 10, -4 }, { 98593, 10, -4 }, { 82413, 10, -4 }, { 95466, 10, -4 }, { 85466, 10, -4 }, { 6426, 10, -3 }, { 90564, 10, -4 }, { 99243, 10, -4 }, { 90525, 10, -4 }, { 108366, 10, -4 }, { 81962, 10, -4 }, { 73244, 10, -4 }, { 99282, 10, -4 }, { 109243, 10, -4 }, { 73321, 10, -4 }, { 11814, 10, -3 }, { 106249, 10, -4 }, { 110483, 10, -4 }, { 73205, 10, -4 }, { 6426, 10, -3 }, { 73321, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 2, 10, 0 }, { 2, 10, 0 }, { 90588, 10, -4 }, { 100825, 10, -4 }, { 88063, 10, -4 }, { 84105, 10, -4 }, { 71146, 10, -4 }, { 67134, 10, -4 }, { 109219, 10, -4 }, { 105482, 10, -4 }, { 99306, 10, -4 }, { 93082, 10, -4 }, { 115443, 10, -4 }, { 109267, 10, -4 }, { 116827, 10, -4 }, { 124199, 10, -4 }, { 119452, 10, -4 }, { 10019, 10, -3 }, { 104937, 10, -4 }, { 112309, 10, -4 }, { 116543, 10, -4 }, { 111795, 10, -4 }, { 104424, 10, -4 }, { 75303, 10, -4 }, { 79315, 10, -4 }, { 64188, 10, -4 }, { 64188, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 64502, 10, -4 }, { 13891, 10, -4 }, { 17909, 10, -4 }, { 17909, 10, -4 }, { 13891, 10, -4 } }, y { { -21911, 10, -4 }, { 28505, 10, -4 }, { 7917, 10, -4 }, { 2861, 10, -3 }, { -1978, 10, -4 }, { -2292, 10, -3 }, { -22858, 10, -4 }, { -32418, 10, -4 }, { -3238, 10, -3 }, { 2861, 10, -3 }, { -7011, 10, -4 }, { -2044, 10, -4 }, { -17011, 10, -4 }, { -25037, 10, -4 }, { 8022, 10, -4 }, { -6944, 10, -4 }, { 7956, 10, -4 }, { -2083, 10, -4 }, { 13056, 10, -4 }, { -27154, 10, -4 }, { -3481, 10, -3 }, { -15263, 10, -4 }, { -16944, 10, -4 }, { 7917, 10, -4 }, { 23472, 10, -4 }, { 13264, 10, -4 }, { 23264, 10, -4 }, { 8264, 10, -4 }, { 28264, 10, -4 }, { 13264, 10, -4 }, { 23264, 10, -4 }, { 13056, 10, -4 }, { 23472, 10, -4 }, { -811, 10, -4 }, { -8039, 10, -4 }, { 6922, 10, -4 }, { 1384, 10, -3 }, { -111, 10, -3 }, { -7997, 10, -4 }, { -8283, 10, -4 }, { 7932, 10, -4 }, { 14156, 10, -4 }, { 7979, 10, -4 }, { -2107, 10, -4 }, { 4117, 10, -4 }, { -33213, 10, -4 }, { -28466, 10, -4 }, { -21094, 10, -4 }, { -33498, 10, -4 }, { -4087, 10, -3 }, { -36122, 10, -4 }, { -16576, 10, -4 }, { -9204, 10, -4 }, { -13951, 10, -4 }, { -22778, 10, -4 }, { -15891, 10, -4 }, { 1718, 10, -4 }, { 3481, 10, -3 }, { 2064, 10, -4 }, { 34464, 10, -4 }, { -28111, 10, -4 }, { 14117, 10, -4 }, { 7219, 10, -4 }, { 29309, 10, -4 }, { 22411, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 10, 10, 11, 19, 19, 24, 26, 26, 27, 28, 29, 30 }, aid2 { 8, 13, 9, 13, 9, 25, 27, 12, 24, 25, 26, 27, 28, 29, 30, 31, 31 } } } } } }, 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 "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 726, 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 8 }, { 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 2 }, { 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 8 }, { 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 '00000371F07BB800000000000000000000000000000160000000344080 00000000000091C000001E00180800000DACE19B0633D687C80600AA0227727400820803212280 1588013EECC88F762AC4F99B96382AE6D41BDAE987B0D0130E2040010200024000408002040004 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "8-[[[1-(1-tert-butyltetrazol-5-yl)-2-methyl-propyl]-(2-hydro xyethyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one" }, { 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 "8-[[[1-(1-tert-butyl-5-tetrazolyl)-2-methylpropyl]-(2-hydrox yethyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "8-[[[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(2-hydrox yethyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "8-[[[1-(1-tert-butyl-1,2,3,4-tetrazol-5-yl)-2-methyl-propyl] -(2-hydroxyethyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "8-[[[1-(1-tert-butyltetrazol-5-yl)-2-methyl-propyl]-(2-hydro xyethyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C23H32N6O4/c1-14(2)20(21-25-26-27-29(21)23(3,4)5)28 (6-7-30)13-16-10-15-11-18-19(33-9-8-32-18)12-17(15)24-22(16)31/h10-12,14,20,30 H,6-9,13H2,1-5H3,(H,24,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "XDRNUGAIADGNSU-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 { 16, 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 { 456248504, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C23H32N6O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 45653798, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC(C)C(C1=NN=NN1C(C)(C)C)N(CCO)CC2=CC3=CC4=C(C=C3NC2=O)OCCO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC(C)C(C1=NN=NN1C(C)(C)C)N(CCO)CC2=CC3=CC4=C(C=C3NC2=O)OCCO4" }, { 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 { 115, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 456248504, 10, -6 } } }, count { heavy-atom 33, 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 } }