Mrv1652310211600062D          

 32 36  0  0  1  0            999 V2000
   -1.0047    0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047    1.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    1.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  2  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 C   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
    0.8838   -2.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743    0.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894    1.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249    2.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454    2.2305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948    0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508    1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864    2.4030    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357    0.9819    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    2.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047    2.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047    3.6820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    4.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    3.6820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    2.8570    0.0000 C   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
  7  5  1  6  0  0  0
  7  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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  7 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
  7 18  1  1  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
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  3 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
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12368

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=N[C@@](C2=CC=CC(F)=C12)(C1=CC=CC(=C1)C1=CN=CN=C1)C1=CC=NC(=C1)C(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1

> <INCHI_KEY>
MRXBCEQZNKUUIP-DEOSSOPVSA-N

> <FORMULA>
C24H16F3N5

> <MOLECULAR_WEIGHT>
431.422

> <EXACT_MASS>
431.135780024

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
41.253103134059955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-1-[2-(difluoromethyl)pyridin-4-yl]-4-fluoro-1-[3-(pyrimidin-5-yl)phenyl]-1H-isoindol-3-amine

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
3.4958883210000007

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.270017567092343

> <JCHEM_POLAR_SURFACE_AREA>
77.05

> <JCHEM_REFRACTIVITY>
115.79480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[2-(difluoromethyl)pyridin-4-yl]-7-fluoro-3-[3-(pyrimidin-5-yl)phenyl]isoindol-1-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12368

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AZD-3839

$$$$