Mrv1652310201622502D          

 30 34  0  0  1  0            999 V2000
    4.7804    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9950    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3850   -0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296    1.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -0.2372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6966    0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    1.0941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    0.7822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608   -0.0406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8307   -0.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913   -1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275   -1.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051   -1.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295   -0.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281    0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    1.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035    2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235    2.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247    2.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492    3.3006    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048    2.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1060    2.9553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  6  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 21  1  0  0  0  0
 17 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  3  0  0  0  0
M  END
> <DATABASE_ID>
DB11814

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC2=C(C=C1)C1=NN([C@@H](C3CCCC3)[C@H]1CC2)C1=CC=C(C#N)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H22ClN3O2/c25-21-12-18(8-5-17(21)13-26)28-23(14-3-1-2-4-14)20-10-6-15-11-16(24(29)30)7-9-19(15)22(20)27-28/h5,7-9,11-12,14,20,23H,1-4,6,10H2,(H,29,30)/t20-,23-/m0/s1

> <INCHI_KEY>
XNULRSOGWPFPBL-REWPJTCUSA-N

> <FORMULA>
C24H22ClN3O2

> <MOLECULAR_WEIGHT>
419.91

> <EXACT_MASS>
419.1400547

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
45.38898986552488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-2H,3H,3aH,4H,5H-benzo[g]indazole-7-carboxylic acid

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
5.593097645823225

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0930552820352055

> <JCHEM_PKA_STRONGEST_BASIC>
3.394782439295068

> <JCHEM_POLAR_SURFACE_AREA>
76.69

> <JCHEM_REFRACTIVITY>
126.55440000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3H,3aH,4H,5H-benzo[g]indazole-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11814

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PF-03882845

$$$$