Mrv1909 08201921062D          

 36 40  0  0  0  0            999 V2000
   -1.7078    6.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528    5.6334    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6459    5.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909    4.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    4.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499    4.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049    5.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879    3.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    1.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 N   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   -1.3653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2101   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2101   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.1271    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9007    6.2464    0.0000 H   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 18 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  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
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
  2 36  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DBMET02742

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][N+]1(C)CCN(CC1)C1=CC=C(C(=O)NC2N=NC3=CC=C(CC4=CC(F)=CC(F)=C4)C=C23)C(N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H26F2N6O/c1-33-6-8-34(9-7-33)20-3-4-21(23(29)15-20)26(35)30-25-22-13-16(2-5-24(22)31-32-25)10-17-11-18(27)14-19(28)12-17/h2-5,11-15,25H,6-10,29H2,1H3,(H,30,35)/p+1

> <INCHI_KEY>
ZSAGIULVZYIUQW-UHFFFAOYSA-O

> <FORMULA>
C26H27F2N6O

> <MOLECULAR_WEIGHT>
477.539

> <EXACT_MASS>
477.22089226

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
49.59380974238189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[3-amino-4-({5-[(3,5-difluorophenyl)methyl]-3H-indazol-3-yl}carbamoyl)phenyl]-1-methylpiperazin-1-ium

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
5.393869446333334

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.95915972047538

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.552825909242685

> <JCHEM_PKA_STRONGEST_BASIC>
7.816720843079744

> <JCHEM_POLAR_SURFACE_AREA>
87.52

> <JCHEM_REFRACTIVITY>
146.30749999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{4-[({5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl}amino)(hydroxy)methyl]-3-(oxan-4-ylamino)phenyl}-1-methylpiperazin-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02742

> <NAME>
ENB477

$$$$