46782925
  -OEChem-04251915353D

 47 49  0     1  0  0  0  0  0999 V2000
    2.7659    3.0068    1.7395 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8262   -0.7831    1.3917 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8881    1.1617    1.6481 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8665    0.6711   -0.2243 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029   -1.9458   -1.9903 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117   -3.0528    2.1558 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152   -4.9901    0.3230 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5613    3.3281   -2.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165    2.1288    2.4916 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458    4.4037    1.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    2.5643    2.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164    1.3488   -1.7110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546    0.3084   -0.4351 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069    2.5641    0.0924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285   -1.7407   -0.2787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664   -1.6590    0.3356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9238    1.9833   -1.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109    1.2626   -0.3202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8672    1.7124   -0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6235   -0.1108   -1.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532    1.3582   -1.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307   -0.5432   -0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5470    2.1088   -1.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    0.1574   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7849   -0.4167    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646   -1.2217   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0479    0.1417    0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0727   -2.2101   -0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992   -1.5063    1.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421   -2.7794    1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5154   -3.4830   -0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -3.7677    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8184    3.0619   -2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    1.5583   -2.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405    1.0694    0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5448    2.2529    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8873    2.0123   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2589   -0.4314   -0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6105   -0.5855   -2.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    1.9041   -2.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7557    0.3807   -2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9830    0.3141    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0741    0.1999   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855    2.8015   -0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580   -0.7525    1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550   -4.2524   -1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    1.1968    2.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 14  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 30  1  0  0  0  0
  7 32  1  0  0  0  0
  8 23  2  0  0  0  0
  9 47  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 23  1  0  0  0  0
 13 19  1  0  0  0  0
 13 22  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 16 25  2  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  1  0  0  0  0
 18 24  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 24 26  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 28 31  2  0  0  0  0
 29 30  1  0  0  0  0
 29 45  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02430

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OS(=O)(=O)N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C16H15F6N5O4S/c17-10-6-12(19)11(18)4-8(10)3-9(25-32(29,30)31)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9,25H,1-3,5,7H2,(H,29,30,31)/t9-/m1/s1

> <INCHI_KEY>
AOWQKFDVSZMKPA-SECBINFHSA-N

> <FORMULA>
C16H15F6N5O4S

> <MOLECULAR_WEIGHT>
487.38

> <EXACT_MASS>
487.074894135

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.21523295015693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-(sulfoamino)-1-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
-0.047757485488332356

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.656980018860082

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.288471475653178

> <JCHEM_PKA_STRONGEST_BASIC>
0.6666800154463268

> <JCHEM_POLAR_SURFACE_AREA>
117.41999999999999

> <JCHEM_REFRACTIVITY>
97.77869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-(sulfoamino)-1-[3-(trifluoromethyl)-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$