CCB
  Mrv0541 02231217232D          

 12 13  0  0  0  0            999 V2000
    0.7488    0.1438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633    0.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777    0.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343    0.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488   -0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    0.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2714    0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8589    1.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519    1.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3321   -1.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488   -1.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654   -1.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04065

> <DATABASE_NAME>
drugbank

> <SMILES>
O=CN(C1CCC1)C1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NO/c12-8-11(10-6-3-7-10)9-4-1-2-5-9/h8-10H,1-7H2

> <INCHI_KEY>
DWGVYBRKKSJLNS-UHFFFAOYSA-N

> <FORMULA>
C10H17NO

> <MOLECULAR_WEIGHT>
167.2481

> <EXACT_MASS>
167.131014171

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.107462466932963e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
19.537420483445484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-cyclobutyl-N-cyclopentylformamide

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.6332001636666669

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6762401420934756

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
47.994200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04065

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00857

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Cyclopentyl-N-Cyclobutylformamide

$$$$