46202416
  -OEChem-10051722453D

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    1.1786   -0.2470    0.2491 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5326   -0.4033   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005   -0.9515   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8983    1.2549    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597   -1.1576    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753   -1.4787    1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178    0.0877   -1.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2866   -0.8670    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217   -1.6710   -1.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6663   -1.4676    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0818    1.9605   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4623    1.9054    1.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3505   -1.5019   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355   -0.2105   -1.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1528   -0.9840   -1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424   -2.3058   -2.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379    3.3042   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285   -2.2215   -1.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807    3.2514    1.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6847   -1.4140   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086    4.0928   -1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157   -2.4188   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1104   -0.3191    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1630   -1.2497    1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958    0.6893   -2.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320   -0.3325    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001   -1.7887   -2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563    1.5083   -1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7328    0.1616   -2.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12368

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MRXBCEQZNKUUIP-DEOSSOPVSA-N/SDF?record_type=3d

> <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

$$$$