25117126
  -OEChem-10051722433D

 56 58  0     0  0  0  0  0  0999 V2000
    0.8321    2.6780    1.8412 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060   -3.9830    0.2774 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1147   -2.6290   -1.4060 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2954   -1.8340    0.6100 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117    1.8048    2.8773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448    3.1692    0.7948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8967    0.4721   -1.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358    1.9590    1.1581 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967   -0.6346   -0.8090 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    3.4592   -0.2490 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961    2.1277   -2.5386 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625   -1.7873   -0.1605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502   -2.9751    0.4999 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358   -4.0296    0.7052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8468    2.0163    0.0660 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072    2.3858   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560    0.5456   -1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540    1.7319   -1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046   -1.7771   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3382    1.5607    2.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185   -2.8395    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    4.0966    2.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4480   -2.9284    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5725   -3.9506    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6967   -2.8238   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8704   -2.0425    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610    3.8549   -1.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3077    3.2010   -2.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1459   -2.4849   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059   -0.6758    0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8925   -0.1940   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1571   -1.5607   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6170    0.2485    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9469    0.7699   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8253    3.0689   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4425    0.7595   -0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796    0.3614   -2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265   -0.7343   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388    1.1163    2.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9651    2.4191    2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    0.8006    1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    4.6535    3.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123    3.7670    3.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317    4.7271    1.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144   -4.8427    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4129    4.7173   -1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5831    3.5196   -3.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818   -3.9018    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3649   -3.5473   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410   -0.2873    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1453   -1.9262   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3621    1.3026    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1053    2.1889    0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3200    4.0309    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5771    2.9547    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3054    3.0070   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  7 34  2  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  9 17  1  0  0  0  0
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 35 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12282

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC(=O)C1=CC=C(NC2=NC=C(C(NCC3=C(N=CC=N3)N(C)S(C)(=O)=O)=N2)C(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30)

> <INCHI_KEY>
FWLMVFUGMHIOAA-UHFFFAOYSA-N

> <FORMULA>
C20H21F3N8O3S

> <MOLECULAR_WEIGHT>
510.5

> <EXACT_MASS>
510.140942231

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
46.05486672746756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-methyl-4-{[4-({[3-(N-methylmethanesulfonamido)pyrazin-2-yl]methyl}amino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzamide

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
0.7497206840000008

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.893058503386442

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.631270710415357

> <JCHEM_PKA_STRONGEST_BASIC>
4.033927316269392

> <JCHEM_POLAR_SURFACE_AREA>
142.1

> <JCHEM_REFRACTIVITY>
123.28059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-4-{[4-({[3-(N-methylmethanesulfonamido)pyrazin-2-yl]methyl}amino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzamide

> <JCHEM_VEBER_RULE>
0

$$$$