Mrv1909 08201921092D          

 40 45  0  0  0  0            999 V2000
   -1.4528    5.6334    0.0000 N   0  0  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  3  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
  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
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 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
 14 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  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
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 31  2  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  0  0  0  0
 35 40  1  0  0  0  0
M  CHG  1  13   1
M  END
> <DATABASE_ID>
DBMET02748

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC(CC2=CC=C3NN=C(NC(=O)C4=CC=C(C=C4[NH2+]C4CCOCC4)N4CCNCC4)C3=C2)=CC(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H32F2N6O2/c31-21-14-20(15-22(32)17-21)13-19-1-4-27-26(16-19)29(37-36-27)35-30(39)25-3-2-24(38-9-7-33-8-10-38)18-28(25)34-23-5-11-40-12-6-23/h1-4,14-18,23,33-34H,5-13H2,(H2,35,36,37,39)/p+1

> <INCHI_KEY>
SKXAZUOZHANICG-UHFFFAOYSA-O

> <FORMULA>
C30H33F2N6O2

> <MOLECULAR_WEIGHT>
547.63

> <EXACT_MASS>
547.262757073

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
58.478278488340415

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-({5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl}carbamoyl)-5-(piperazin-1-yl)phenyl]oxan-4-aminium

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
5.0159276476666665

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.252980958768056

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.39986434108694

> <JCHEM_PKA_STRONGEST_BASIC>
8.85223870285827

> <JCHEM_POLAR_SURFACE_AREA>
98.89

> <JCHEM_REFRACTIVITY>
165.57749999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e-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>
DBMET02748

> <NAME>
ENB547

$$$$