25134303
  -OEChem-12152013043D

 46 49  0     0  0  0  0  0  0999 V2000
    1.2601   -3.0470    2.8062 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658   -1.3356   -1.7068 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355   -3.0106   -1.5507 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290   -2.2759    0.3295 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122   -4.3235    0.1810 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415   -1.9900   -2.9305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1064   -1.5564   -1.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    1.5408   -2.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547    0.3539   -1.8373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3683    2.5263    0.9807 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    2.3412   -0.3450 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411    0.9972    1.2098 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5290    1.3269    1.5513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014    1.1549   -0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240   -1.8192   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3704    1.7610   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3358   -2.2292   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7081    1.3472    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    1.9827   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014    1.5320   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308    1.6055   -0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638   -2.6102    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126   -1.7903    0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462    2.1283    1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5237    1.8477    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1751   -2.5813    1.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.1713    1.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5595    2.6905    1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898    2.5797   -1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343   -3.0445   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2455    2.7882   -1.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0212    2.3524    1.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929    0.9285    1.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461    0.6286   -2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0320   -2.2421   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6255    0.9051   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0108   -1.4767    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313   -2.1429    2.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5237    3.3081    2.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102    2.8361   -2.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5582    2.3704    0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9759    3.2158   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2165    1.5171    2.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869    3.2769    2.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8615    2.4444    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104    0.4933    2.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 30  1  0  0  0  0
  8 21  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB16066

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(NS(=O)(=O)C2=CC=C(Cl)C(=C2)C(F)(F)F)=C(N=C1)C(=O)C1=C2C=CNC2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H13ClF3N5O3S/c1-10-6-15(29-33(31,32)11-2-3-14(21)13(7-11)20(22,23)24)17(26-8-10)18(30)16-12-4-5-25-19(12)28-9-27-16/h2-9,29H,1H3,(H,25,27,28)

> <INCHI_KEY>
LUUMLYXKTPBTQR-UHFFFAOYSA-N

> <FORMULA>
C20H13ClF3N5O3S

> <MOLECULAR_WEIGHT>
495.86

> <EXACT_MASS>
495.0379727

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.711820853994238

> <JCHEM_AVERAGE_POLARIZABILITY>
44.57161298472997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-chloro-N-(5-methyl-2-{7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl}pyridin-3-yl)-3-(trifluoromethyl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
4.012320597

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.437804077974338

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.606998912768718

> <JCHEM_PKA_STRONGEST_BASIC>
2.186229786735612

> <JCHEM_POLAR_SURFACE_AREA>
117.69999999999999

> <JCHEM_REFRACTIVITY>
114.08789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$