ST8
  Mrv0541 02241214112D          

 27 29  0  0  0  0            999 V2000
    0.4866    0.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424   -1.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424   -2.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -2.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -3.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424   -4.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568   -3.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568   -2.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866    3.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    3.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155    3.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155    2.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866    4.9960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866    0.0460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -0.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -1.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424    0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568   -0.3665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568    1.2835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424    0.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279    1.2835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    1.2835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866    2.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    4.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3713    0.0460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155    4.9960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  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
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 12 23  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 26  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08572

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C1=CC=C(NC2=NC(OCC3CCCCC3)=C(N=O)C(N)=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N6O3/c19-15-14(24-26)17(27-10-11-4-2-1-3-5-11)23-18(22-15)21-13-8-6-12(7-9-13)16(20)25/h6-9,11H,1-5,10H2,(H2,20,25)(H3,19,21,22,23)

> <INCHI_KEY>
YBKLJTXDSBEVRV-UHFFFAOYSA-N

> <FORMULA>
C18H22N6O3

> <MOLECULAR_WEIGHT>
370.4057

> <EXACT_MASS>
370.1753386

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0004140036134172868

> <JCHEM_AVERAGE_POLARIZABILITY>
39.38233645597038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino}benzamide

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
4.06339672

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.686651083080148

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.610725434743275

> <JCHEM_PKA_STRONGEST_BASIC>
3.6422076747015804

> <JCHEM_POLAR_SURFACE_AREA>
145.57999999999998

> <JCHEM_REFRACTIVITY>
103.3419

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08572

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{[4-AMINO-6-(CYCLOHEXYLMETHOXY)-5-NITROSOPYRIMIDIN-2-YL]AMINO}BENZAMIDE

$$$$