44595848
  -OEChem-05201911023D

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    4.8595    3.1630   -0.7208 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848    3.0480    1.3731 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1075    2.0863    0.6975 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318   -2.9424   -2.2818 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606   -3.7641    0.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914   -0.1105    2.3451 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1318   -2.2404   -0.3863 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2353   -0.9555    0.5585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375    2.9213   -0.7829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5854   -1.9914    1.3823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0862   -2.0921    1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155   -1.0704   -1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150   -0.9681   -0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2963   -3.3383    1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078   -0.1372    1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6084   -1.2605   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753    0.7667    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583   -0.2843   -1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1751   -1.0722    0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5594    2.0596    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1636    0.3296   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747    0.8802   -1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915    0.0923    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0413    1.0687    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911    2.5854    0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8894    1.1869   -1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073    2.3140    0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3878    2.4612   -1.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884   -1.7090    2.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369   -2.9423    1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063   -1.1785    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   -0.1459   -0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455   -1.1833   -2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326   -1.8327   -1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3012   -0.0797   -1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578   -4.0907    1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3593   -3.2473    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297   -3.7143    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252   -0.4088   -2.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0688   -1.8176    1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5325   -0.6760   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795    1.6284   -1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288    0.2307    2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317    2.0025    0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248    3.6264    0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323    2.5584    1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8180    0.8677   -1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 28  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB15229

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H]1CN(CCN1C(=O)C1=CC=CN=C1C)S(=O)(=O)C1=CC=C(C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C19H20F3N3O3S/c1-13-12-24(10-11-25(13)18(26)17-4-3-9-23-14(17)2)29(27,28)16-7-5-15(6-8-16)19(20,21)22/h3-9,13H,10-12H2,1-2H3/t13-/m0/s1

> <INCHI_KEY>
BLFJGFDZMABYMY-ZDUSSCGKSA-N

> <FORMULA>
C19H20F3N3O3S

> <MOLECULAR_WEIGHT>
427.44

> <EXACT_MASS>
427.117747179

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.34293223983892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-methyl-1-(2-methylpyridine-3-carbonyl)-4-[4-(trifluoromethyl)benzenesulfonyl]piperazine

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.1629383203333337

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.549277299730918

> <JCHEM_POLAR_SURFACE_AREA>
70.58

> <JCHEM_REFRACTIVITY>
101.82820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$