SC3
  Mrv0541 02241214092D          

 26 29  0  0  0  0            999 V2000
    1.9153   -0.1776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9153   -1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2008   -1.4151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863   -1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863   -0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2008    0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2983    0.0773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832   -0.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2983   -1.2576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6082   -0.5901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207   -1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457   -1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582   -0.5901    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8457    0.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207    0.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5532    0.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561    2.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959    2.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1029    2.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578    1.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8058    1.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2008    1.0599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6297    0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6297   -1.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2008   -2.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  2  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  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
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  CHG  1  13   1
M  END
> <DATABASE_ID>
DB08530

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C2=C(N(CC3=CC=CC=C3)C(=N2)N2CC[NH2+]CC2)C(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N6O2/c1-21-15-14(16(25)22(2)18(21)26)24(12-13-6-4-3-5-7-13)17(20-15)23-10-8-19-9-11-23/h3-7,19H,8-12H2,1-2H3/p+1

> <INCHI_KEY>
QFSMMXJBEBXTJP-UHFFFAOYSA-O

> <FORMULA>
C18H23N6O2

> <MOLECULAR_WEIGHT>
355.4142

> <EXACT_MASS>
355.18824901

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9834723565651177

> <JCHEM_AVERAGE_POLARIZABILITY>
38.19422606206911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(7-benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperazin-1-ium

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
1.4351930309999994

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.77455103069207

> <JCHEM_POLAR_SURFACE_AREA>
78.28999999999999

> <JCHEM_REFRACTIVITY>
110.51600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08530

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURINE-2,6-DIONE

$$$$