T2M
  Mrv0541 02241214122D          

 12 11  0  0  0  0            999 V2000
    1.7345   -0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345    0.2848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200    0.6974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3054    0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3054   -0.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4090    0.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236    0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361    0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491    0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635    1.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
> <DATABASE_ID>
DB08594

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(NC(=O)OC(C)(C)C)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C7H13N3O2/c1-7(2,3)12-6(11)9-10(4)5-8/h1-4H3,(H,9,11)

> <INCHI_KEY>
SWELYBAPJHIOQT-UHFFFAOYSA-N

> <FORMULA>
C7H13N3O2

> <MOLECULAR_WEIGHT>
171.197

> <EXACT_MASS>
171.100776675

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00014296982159638872

> <JCHEM_AVERAGE_POLARIZABILITY>
17.612144960600986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-cyano-N'-methyl(tert-butoxy)carbohydrazide

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.49277340866666675

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.844693529310364

> <JCHEM_POLAR_SURFACE_AREA>
65.36000000000001

> <JCHEM_REFRACTIVITY>
43.94740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08594

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
TERT-BUTYL 2-CYANO-2-METHYLHYDRAZINECARBOXYLATE

$$$$