Mrv1652310201622432D          

 30 33  0  0  0  0            999 V2000
   -5.8855    3.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2724    2.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4878    2.7393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3162    3.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9293    4.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0900    2.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4769    1.8902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6485    1.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354    0.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508    0.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792    1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587    1.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363    0.3736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538    2.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923    2.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5208    2.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  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
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 27  1  0  0  0  0
 13 28  1  0  0  0  0
 12 29  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB11741

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)CCN1CCC2=C(C(C)=C(N2)\C=C2/C(=O)NC3=CC=C(F)C=C23)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H27FN4O2/c1-4-27(5-2)10-11-28-9-8-19-21(23(28)30)14(3)20(25-19)13-17-16-12-15(24)6-7-18(16)26-22(17)29/h6-7,12-13,25H,4-5,8-11H2,1-3H3,(H,26,29)/b17-13-

> <INCHI_KEY>
GKEYKDOLBLYGRB-LGMDPLHJSA-N

> <FORMULA>
C23H27FN4O2

> <MOLECULAR_WEIGHT>
410.493

> <EXACT_MASS>
410.211804288

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.14106130332229

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-3-({5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-2-yl}methylidene)-5-fluoro-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
2.6826797203333337

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.342775050575487

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.464374916413982

> <JCHEM_PKA_STRONGEST_BASIC>
9.013331040730458

> <JCHEM_POLAR_SURFACE_AREA>
68.44

> <JCHEM_REFRACTIVITY>
119.31079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-3-({5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1H,6H,7H-pyrrolo[3,2-c]pyridin-2-yl}methylidene)-5-fluoro-1H-indol-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11741

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Famitinib

$$$$