NN1
  Mrv0541 02241213592D          

 33 36  0  0  0  0            999 V2000
   -0.7137   -3.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2030    0.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779   -3.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106   -4.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1158   -5.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242   -5.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873   -0.3307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1367    1.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227    0.0430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1583   -0.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078    0.4596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8722    0.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579   -2.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116   -2.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812   -1.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085   -2.8409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852   -1.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769   -1.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0905   -0.9002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367    0.4596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8722    1.5807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4227    0.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078    1.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054    0.2487    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1945   -0.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164    1.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727   -4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748   -3.3052    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294   -6.0476    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4282   -0.8540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474   -0.4043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722    0.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722    2.1646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2 24  1  0  0  0  0
  3 28  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6 27  2  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  1  0  0  0
  7 20  1  0  0  0  0
  7 30  1  6  0  0  0
  8 21  1  0  0  0  0
 21 23  1  0  0  0  0
 21 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  1  0  0  0
 10 11  1  0  0  0  0
 12 20  1  0  0  0  0
 11 24  1  6  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 15  1  0  0  0  0
 17 19  1  0  0  0  0
 17 18  2  0  0  0  0
 20 32  1  6  0  0  0
  9 22  1  0  0  0  0
  8 20  1  0  0  0  0
 21 33  1  1  0  0  0
 24 26  2  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08277

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@]3([H])C[C@@](C1)(C[C@@]([H])(C2)[C@@]3([H])NC(=O)C(C)(C)OC1=C(Cl)C=C(F)C=C1)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H27ClFNO4S/c1-20(2,28-17-5-4-15(23)8-16(17)22)19(25)24-18-13-6-12-7-14(18)11-21(9-12,10-13)29(3,26)27/h4-5,8,12-14,18H,6-7,9-11H2,1-3H3,(H,24,25)/t12-,13-,14+,18-,21-

> <INCHI_KEY>
ULLPKOZNMAWTIP-JGSHYQHOSA-N

> <FORMULA>
C21H27ClFNO4S

> <MOLECULAR_WEIGHT>
443.96

> <EXACT_MASS>
443.133334959

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.303809114704119e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
44.41513792996234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-chloro-4-fluorophenoxy)-2-methyl-N-[(1R,2s,3S,5s,7s)-5-methanesulfonyladamantan-2-yl]propanamide

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
2.9933363766666674

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.200379315954969

> <JCHEM_PKA_STRONGEST_BASIC>
-4.593842133834958

> <JCHEM_POLAR_SURFACE_AREA>
72.47

> <JCHEM_REFRACTIVITY>
108.70809999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08277

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(2-CHLORO-4-FLUOROPHENOXY)-2-METHYL-N-[(1R,2S,3S,5S,7S)-5-(METHYLSULFONYL)-2-ADAMANTYL]PROPANAMIDE

$$$$