Mrv1909 08201921012D          

 42 47  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
   -2.3441    1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961    0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031    0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580    1.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060    2.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    2.2248    0.0000 C   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 O   0  5  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
 14 15  1  0  0  0  0
 15 16  1  0  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
 15 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 24 32  2  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
  2 42  1  0  0  0  0
M  CHG  2   2   1  42  -1
M  END
> <DATABASE_ID>
DBMET02747

> <DATABASE_NAME>
drugbank

> <SMILES>
C[N+]1([O-])CCN(CC1)C1=CC=C(C(O)NC2=NNC3=CC=C(CC4=CC(F)=CC(F)=C4)C=C23)C(NC2CCOCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H36F2N6O3/c1-39(41)10-8-38(9-11-39)25-3-4-26(29(19-25)34-24-6-12-42-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,31,34,40H,6-14H2,1H3,(H2,35,36,37)

> <INCHI_KEY>
UMNQRIQWJLVQPN-UHFFFAOYSA-N

> <FORMULA>
C31H36F2N6O3

> <MOLECULAR_WEIGHT>
578.665

> <EXACT_MASS>
578.281695369

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
61.00930288543561

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
3.3657428990000007

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.726988045089044

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.128491897194898

> <JCHEM_PKA_STRONGEST_BASIC>
4.225849453829054

> <JCHEM_POLAR_SURFACE_AREA>
108.50000000000001

> <JCHEM_REFRACTIVITY>
163.58579999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-02 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>
DBMET02747

> <NAME>
ENB579b

$$$$