T12
  Mrv0541 02241214112D          

 32 34  0  0  0  0            999 V2000
   -5.1441    4.6527    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.3191    4.6527    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.9066    5.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9066    3.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3191    3.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9066    2.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0816    2.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0816    3.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691    3.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441    3.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    2.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    3.9382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6066    3.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216    4.6056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630    4.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    4.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919    4.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064    4.7632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209    4.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209    3.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2353    4.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9498    5.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6478    4.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228    5.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919    3.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630    3.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216    3.2708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766    2.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1755    1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    2.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345    1.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 28  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  2  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 20  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 22  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
DB08590

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)C(=O)OC1=CC=C2N(CCCO)C(NC(=O)C3=CC(=CC=C3)[N+]([O-])=O)=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N4O6/c1-22(2,3)20(29)32-16-8-9-18-17(13-16)23-21(25(18)10-5-11-27)24-19(28)14-6-4-7-15(12-14)26(30)31/h4,6-9,12-13,27H,5,10-11H2,1-3H3,(H,23,24,28)

> <INCHI_KEY>
CEAYRKIZESVQSN-UHFFFAOYSA-N

> <FORMULA>
C22H24N4O6

> <MOLECULAR_WEIGHT>
440.4492

> <EXACT_MASS>
440.16958452

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0563250875690178e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
46.836365062769815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-hydroxypropyl)-2-(3-nitrobenzamido)-1H-1,3-benzodiazol-5-yl 2,2-dimethylpropanoate

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.975954193333334

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.923177629121176

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.429992715952018

> <JCHEM_PKA_STRONGEST_BASIC>
2.1547175234026485

> <JCHEM_POLAR_SURFACE_AREA>
136.59

> <JCHEM_REFRACTIVITY>
117.18499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08590

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(3-HYDROXYPROPYL)-2-[(3-NITROBENZOYL)AMINO]-1H-BENZIMIDAZOL-5-YL PIVALATE

$$$$