BB1
  Mrv0541 02231217382D          

 25 24  0  0  0  0            999 V2000
    1.0695   -1.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695   -0.4149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3551   -0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551    0.8226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594   -0.4149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739   -0.0024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7840   -0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985   -0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130   -0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274   -0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840   -1.6524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985   -1.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130   -1.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840   -2.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883   -0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028   -0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173   -0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883   -1.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739    1.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5639   -0.7069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739   -0.5864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  1  0  0  0
  2 24  1  1  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04368

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CCCC)(CN(O)C=O)C(=O)N[C@]([H])(C(=O)N(C)C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H31N3O4/c1-7-8-9-12(10-19(23)11-20)14(21)17-13(16(2,3)4)15(22)18(5)6/h11-13,23H,7-10H2,1-6H3,(H,17,21)/t12-,13-/m1/s1

> <INCHI_KEY>
AVDLWYHBABSSHC-CHWSQXEVSA-N

> <FORMULA>
C16H31N3O4

> <MOLECULAR_WEIGHT>
329.435

> <EXACT_MASS>
329.231456495

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03873455675061047

> <JCHEM_AVERAGE_POLARIZABILITY>
36.416512704894615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-N-[(1S)-1-(dimethylcarbamoyl)-2,2-dimethylpropyl]-2-[(N-hydroxyformamido)methyl]hexanamide

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.1025822119999993

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.943905800622744

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.39475778825156

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7158290968381219

> <JCHEM_POLAR_SURFACE_AREA>
89.94999999999999

> <JCHEM_REFRACTIVITY>
88.1049

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04368

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00629

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bb-3497

$$$$