RHS
  Mrv0541 02241214072D          

 18 17  0  0  0  0            999 V2000
   -2.6966   -0.3403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822   -0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822   -1.5778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677   -0.3403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2677    0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927    0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427    0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5532   -0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612   -0.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612    0.4847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8757   -0.7528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902   -0.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047   -0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0191   -0.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902    0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047    0.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -0.0484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  6  0  0  0
  4 18  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08474

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CC(=O)NC(CC)CC)(C(N)=O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H26N2O2/c1-6-9(7-2)15-11(16)8-10(12(14)17)13(3,4)5/h9-10H,6-8H2,1-5H3,(H2,14,17)(H,15,16)/t10-/m0/s1

> <INCHI_KEY>
UVHRROJQACYJNP-JTQLQIEISA-N

> <FORMULA>
C13H26N2O2

> <MOLECULAR_WEIGHT>
242.3577

> <EXACT_MASS>
242.199428086

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.043744415783013e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
27.782885509799776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-tert-butyl-N'-(pentan-3-yl)butanediamide

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.6043567999999997

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.74754343628519

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.0537594037339

> <JCHEM_PKA_STRONGEST_BASIC>
-0.48999862209541983

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
68.4927

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08474

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(CARBOXYAMIDE(2-CARBOXYAMIDE-2-TERTBUTYLETHYL))PENTAN

$$$$