NC3
  Mrv0541 02241213582D          

 14 14  0  0  0  0            999 V2000
   -1.1332   -0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187   -0.5588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958   -0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102   -0.5588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247   -0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392   -0.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537   -0.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958    0.6787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392   -1.3838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8476   -0.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5621   -0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5621    0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8476    1.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332    0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08256

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CNC(=O)NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O3/c12-8(13)6-10-9(14)11-7-4-2-1-3-5-7/h7H,1-6H2,(H,12,13)(H2,10,11,14)

> <INCHI_KEY>
NVORCMBCUHQRDL-UHFFFAOYSA-N

> <FORMULA>
C9H16N2O3

> <MOLECULAR_WEIGHT>
200.2349

> <EXACT_MASS>
200.116092388

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.998622349698134

> <JCHEM_AVERAGE_POLARIZABILITY>
20.97735465375993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(cyclohexylcarbamoyl)amino]acetic acid

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.36077210966666673

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.091795095145802

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.13974029503144

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6349952795470353

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
50.0348

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08256

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(CYCLOHEXYLAMINO)CARBONYL]GLYCINE

$$$$