46209133
  -OEChem-10051722383D

 47 50  0     1  0  0  0  0  0999 V2000
   -7.0493   -0.4906   -0.0461 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1474    1.9805   -1.3728 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516   -2.8198    1.0881 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649   -0.2979   -1.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5269   -0.9563   -1.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4639   -1.2852    1.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    0.6091   -0.1576 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.9537    1.7907    1.9337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3870   -0.2616   -0.0421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5715   -0.5845   -1.0811 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729    0.1886    0.0514 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7918    1.1617    0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746    0.7833    1.1179 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8115    0.1063   -1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115    0.6386   -0.2822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0828    0.6939    1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270   -0.2533   -1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240    0.3166    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3892   -0.2165   -0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2993    0.0922   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7344    0.2869    1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3616    0.8033   -0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324   -1.1318    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8278   -1.6445    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6570    0.2905   -0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7880    1.1331    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8900   -0.9334   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009   -0.8074    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384    1.1608    1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036    2.1864    0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064   -0.1718    1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8010    1.0641   -1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3773   -0.6446   -1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001    1.6058   -0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341   -0.0259    1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516    1.7103    1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679   -1.2889   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9649    0.1756   -2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    1.8487    2.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178    1.5077    2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2506    0.5889    1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -1.7133    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4838    0.8444   -1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8733    1.0171    0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4868    1.5352    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4503    1.7776   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8984   -1.3329   -0.0185 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  9  1  0  0  0  0
  1 26  1  0  0  0  0
  2 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
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 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11992

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CS(=O)(=O)N1C=C2CN(CC2=N1)[C@H]1CO[C@@H]([C@@H](N)C1)C1=CC(F)=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C17H20F2N4O3S/c1-27(24,25)23-7-10-6-22(8-16(10)21-23)12-5-15(20)17(26-9-12)13-4-11(18)2-3-14(13)19/h2-4,7,12,15,17H,5-6,8-9,20H2,1H3/t12-,15+,17-/m1/s1

> <INCHI_KEY>
MKMPWKUAHLTIBJ-ISTRZQFTSA-N

> <FORMULA>
C17H20F2N4O3S

> <MOLECULAR_WEIGHT>
398.43

> <EXACT_MASS>
398.12241802

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
39.4248248777824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-{2-methanesulfonyl-2H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}oxan-3-amine

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.10002736666666717

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.811671485626146

> <JCHEM_POLAR_SURFACE_AREA>
90.45

> <JCHEM_REFRACTIVITY>
95.1375

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-{2-methanesulfonyl-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}oxan-3-amine

> <JCHEM_VEBER_RULE>
0

$$$$