CCK
  Mrv0541 02241213302D          

 28 31  0  0  0  0            999 V2000
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   -2.9996    0.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1926    0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406    0.0785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8955   -0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7025   -0.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376    1.4762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435   -1.3192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530    1.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530    2.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376    2.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4226    2.1436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1874   -1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005   -2.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5150   -2.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4386    2.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759    2.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759    1.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4386    1.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904    1.3186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049    1.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    1.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049    2.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745   -2.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815   -3.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225   -3.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07546

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)NC1=CC2=C(C=NN2C2=NC(=CN=C2)N2C=CC(CC(O)=O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N6O2/c1-13(2)23-16-4-3-15-9-22-26(17(15)8-16)19-11-21-10-18(24-19)25-6-5-14(12-25)7-20(27)28/h3-6,8-13,23H,7H2,1-2H3,(H,27,28)

> <INCHI_KEY>
BBYRUZKRFAIQSR-UHFFFAOYSA-N

> <FORMULA>
C20H20N6O2

> <MOLECULAR_WEIGHT>
376.4118

> <EXACT_MASS>
376.164773914

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9966358713453928

> <JCHEM_AVERAGE_POLARIZABILITY>
40.00593283790727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[1-(6-{6-[(propan-2-yl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
1.9136852978288306

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7841665007230505

> <JCHEM_PKA_STRONGEST_BASIC>
4.441105664089985

> <JCHEM_POLAR_SURFACE_AREA>
97.86

> <JCHEM_REFRACTIVITY>
117.48180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07546

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[1-(6-{6-[(1-methylethyl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid

$$$$