3009
  -OEChem-10101305022D

 24 23  0     1  0  0  0  0  0999 V2000
    2.0000    2.0005    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.8665    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    2.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    0.6345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.3296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.1345    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0000    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750   -0.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750    0.6670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -0.1990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -0.9961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900    2.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750   -1.8621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750   -1.0650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970    0.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    0.0145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -2.3296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690    1.4445    0.0000 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

$$$$