228
  Mrv0541 02241213042D          

 32 36  0  0  0  0            999 V2000
   -2.8080    1.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225    1.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071    1.6944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7920    1.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225    0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080    0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0935    0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0935    1.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3790    1.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646    1.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499    1.8520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644    1.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644    0.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788    1.8520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5651    2.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    2.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325    1.5164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    0.1574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887    0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1448   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471   -0.9045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625   -0.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494   -1.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356   -2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819   -2.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -1.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424   -1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891    2.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 13  1  1  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 21  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06916

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CCCN1C1=NC(=NC(C)=C1)N1C=CN=C1)C(=O)NCCC1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N6O3/c1-15-11-20(26-22(25-15)27-10-8-23-13-27)28-9-2-3-17(28)21(29)24-7-6-16-4-5-18-19(12-16)31-14-30-18/h4-5,8,10-13,17H,2-3,6-7,9,14H2,1H3,(H,24,29)/t17-/m1/s1

> <INCHI_KEY>
LBCGUKCXRVUULK-QGZVFWFLSA-N

> <FORMULA>
C22H24N6O3

> <MOLECULAR_WEIGHT>
420.4644

> <EXACT_MASS>
420.190988664

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.09121108218754768

> <JCHEM_AVERAGE_POLARIZABILITY>
44.69444461532203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.474395831666668

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.798348637190996

> <JCHEM_PKA_STRONGEST_BASIC>
5.638811880723171

> <JCHEM_POLAR_SURFACE_AREA>
94.40000000000002

> <JCHEM_REFRACTIVITY>
125.17460000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06916

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-1-[2-(1H-IMIDAZOL-1-YL)-6-METHYLPYRIMIDIN-4-YL]-D-PROLINAMIDE

$$$$