PC-Compound ::= { id { id cid 385195 }, 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 }, element { o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 21, 21, 22, 22, 23 }, aid2 { 10, 13, 12, 36, 11, 14, 33, 14, 20, 19, 20, 20, 44, 45, 8, 9, 11, 12, 10, 24, 25, 10, 26, 27, 28, 29, 30, 31, 32, 15, 34, 35, 16, 17, 18, 19, 37, 21, 38, 22, 39, 40, 23, 41, 23, 42, 43 }, order { single, single, single, single, single, single, single, double, single, single, double, 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, single, single, single, double, single, single, double, 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 }, conformers { { x { { 44495, 10, -4 }, { 35743, 10, -4 }, { 68064, 10, -4 }, { 85384, 10, -4 }, { 94045, 10, -4 }, { 102705, 10, -4 }, { 50743, 10, -4 }, { 42083, 10, -4 }, { 55743, 10, -4 }, { 47083, 10, -4 }, { 59404, 10, -4 }, { 45743, 10, -4 }, { 34836, 10, -4 }, { 76724, 10, -4 }, { 32247, 10, -4 }, { 76724, 10, -4 }, { 22588, 10, -4 }, { 39318, 10, -4 }, { 85384, 10, -4 }, { 94045, 10, -4 }, { 2, 10, 0 }, { 3673, 10, -3 }, { 27071, 10, -4 }, { 38983, 10, -4 }, { 36714, 10, -4 }, { 58843, 10, -4 }, { 61113, 10, -4 }, { 52002, 10, -4 }, { 63389, 10, -4 }, { 55418, 10, -4 }, { 51569, 10, -4 }, { 44667, 10, -4 }, { 68064, 10, -4 }, { 34295, 10, -4 }, { 28659, 10, -4 }, { 32643, 10, -4 }, { 71355, 10, -4 }, { 18204, 10, -4 }, { 45307, 10, -4 }, { 85384, 10, -4 }, { 14011, 10, -4 }, { 41114, 10, -4 }, { 25466, 10, -4 }, { 108074, 10, -4 }, { 102705, 10, -4 } }, y { { -5877, 10, -4 }, { 26103, 10, -4 }, { 17443, 10, -4 }, { 17443, 10, -4 }, { 32443, 10, -4 }, { 17443, 10, -4 }, { 17443, 10, -4 }, { 12443, 10, -4 }, { 8782, 10, -4 }, { 3782, 10, -4 }, { 22443, 10, -4 }, { 26103, 10, -4 }, { -8465, 10, -4 }, { 22443, 10, -4 }, { -18124, 10, -4 }, { 32443, 10, -4 }, { -20712, 10, -4 }, { -25195, 10, -4 }, { 37443, 10, -4 }, { 22443, 10, -4 }, { -30372, 10, -4 }, { -34854, 10, -4 }, { -37443, 10, -4 }, { 17812, 10, -4 }, { 9343, 10, -4 }, { 3413, 10, -4 }, { 11882, 10, -4 }, { 8, 10, -4 }, { 27192, 10, -4 }, { 27192, 10, -4 }, { 28224, 10, -4 }, { 32209, 10, -4 }, { 11243, 10, -4 }, { -2289, 10, -4 }, { -7925, 10, -4 }, { 31472, 10, -4 }, { 35543, 10, -4 }, { -16328, 10, -4 }, { -23591, 10, -4 }, { 43643, 10, -4 }, { -31976, 10, -4 }, { -39239, 10, -4 }, { -43431, 10, -4 }, { 20543, 10, -4 }, { 11243, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 14, 15, 15, 16, 17, 18, 21, 22 }, aid2 { 14, 20, 19, 20, 16, 17, 18, 19, 21, 22, 23, 23 } } } } } }, 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 { 357, 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 3 }, { 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 7 }, { 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 '00000371E07BB0000000000000000000000000006000000000003C4000 00000000000001C000001E00100800000E14E19A063DB096C81600A002326764008280293102A0 09D8A0386C98883EA2C0F9588674082ED003C8A827F0C0200F0000000000000000000000000000 0000000000000000'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-[[(2-aminopyrimidin-4-yl)amino]methyl]-3-benzyloxy-cyclob utyl]methanol" }, { 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-[[(2-amino-4-pyrimidinyl)amino]methyl]-3-phenylmethoxycyc lobutyl]methanol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "[1-[[(2-aminopyrimidin-4-yl)amino]methyl]-3-phenylmethoxycyc lobutyl]methanol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "[1-[[(2-azanylpyrimidin-4-yl)amino]methyl]-3-phenylmethoxy-c yclobutyl]methanol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "[1-[[(2-aminopyrimidin-4-yl)amino]methyl]-3-benzoxy-cyclobut yl]methanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C17H22N4O2/c18-16-19-7-6-15(21-16)20-11-17(12-22)8- 14(9-17)23-10-13-4-2-1-3-5-13/h1-7,14,22H,8-12H2,(H3,18,19,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "PSNDXYIUOKOTQI-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 { 21, 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 { 314174276, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C17H22N4O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 31438218, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1C(CC1(CNC2=NC(=NC=C2)N)CO)OCC3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1C(CC1(CNC2=NC(=NC=C2)N)CO)OCC3=CC=CC=C3" }, { 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 { 933, 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 { 314174276, 10, -6 } } }, count { heavy-atom 23, 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 6 } }