3009
 Wcorina  10100417233D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 24 23  0     1  0  0  0  0  0999 V2000
    0.6491    0.2867    1.0480 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6422   -0.5128   -1.0921 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0244    1.1766    0.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264   -0.0916    2.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696   -0.7109   -1.0851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2816   -4.8904    1.6722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975   -0.5751    0.1572 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.0679   -1.9643    0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600   -2.7665    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988    0.1812   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411   -4.1201    1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2093    0.1874    1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4058   -2.4821    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747   -1.8646    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0491   -2.2163    1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8185   -2.9240   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337    1.1785   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825   -3.9627    2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519   -4.6704    0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230   -1.1622   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327   -1.2075   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7591   -4.9945    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0975   -5.7893    2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5249    1.6370    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3009

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
166

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHwAQCAAADIjBgBQACABAAgAIAACQCAAAAAAAAAAAAIGAAAACABIAgAAAQAAEEAAAAACYEQAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,5-diamino-2-(difluoromethyl)pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,5-diamino-2-(difluoromethyl)pentanoic acid

> <PUBCHEM_IUPAC_NAME>
2,5-diamino-2-(difluoromethyl)pentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,5-bis(azanyl)-2-[bis(fluoranyl)methyl]pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,5-diamino-2-(difluoromethyl)valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
VLCYCQAOQCDTCN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.9

> <PUBCHEM_EXACT_MASS>
182.086684

> <PUBCHEM_MOLECULAR_FORMULA>
C6H12F2N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
182.168486

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CC(C(F)F)(C(=O)O)N)CN

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CC(C(F)F)(C(=O)O)N)CN

> <PUBCHEM_CACTVS_TPSA>
89.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.086684

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  5  3

$$$$