NW1
  Mrv0541 02241214002D          

 18 19  0  0  0  0            999 V2000
   -1.0655    1.0567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655    0.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -0.1808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634    0.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779   -0.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924    0.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069   -0.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069   -1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -1.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779   -1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   -0.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   -1.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -1.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944    0.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2089   -0.1808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944    1.0567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800    1.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800    2.2942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 17  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  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  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
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08312

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(N)=C(N=O)C(OCC2CCCCC2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N5O2/c12-9-8(16-17)10(15-11(13)14-9)18-6-7-4-2-1-3-5-7/h7H,1-6H2,(H4,12,13,14,15)

> <INCHI_KEY>
DGWXOLHKVGDQLN-UHFFFAOYSA-N

> <FORMULA>
C11H17N5O2

> <MOLECULAR_WEIGHT>
251.285

> <EXACT_MASS>
251.138224813

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.113434693536549

> <JCHEM_AVERAGE_POLARIZABILITY>
26.11744651998403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(cyclohexylmethoxy)-5-nitrosopyrimidine-2,4-diamine

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.9439046963333335

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.836111498603923

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.253906937772324

> <JCHEM_PKA_STRONGEST_BASIC>
6.107035256315932

> <JCHEM_POLAR_SURFACE_AREA>
116.48

> <JCHEM_REFRACTIVITY>
70.4777

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08312

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-CYCLOHEXYLMETHYLOXY-5-NITROSO-PYRIMIDINE-2,4-DIAMINE

$$$$