667431
  -OEChem-09302011243D

 43 45  0     1  0  0  0  0  0999 V2000
   -2.2251    2.0194    0.2264 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642    0.5991    1.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9564    2.2442    1.6337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554    3.0034   -0.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5821    0.2542   -0.4292 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205    0.8600   -0.8540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623    1.6397   -0.5726 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397    0.2243   -0.4599 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4104   -1.1384   -0.9555 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4567   -0.0224    0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6417   -2.1200    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287    1.1585   -0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338   -0.8883   -1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7241   -1.2607    1.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644    0.9882    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838    0.4792    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287   -0.4589    1.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8955    0.2387   -0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4279   -1.9341   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059   -1.6749    1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5728   -0.9773   -1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1525   -3.2339   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7463    0.6092   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9342   -1.4825   -1.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3157    0.8331    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5326   -0.2339    0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015   -2.6303    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8687   -2.8906    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284    1.9097    0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353    1.6856   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8325   -0.6402   -2.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033   -1.7595   -1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577   -1.7633    2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7228   -1.0034    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631    1.2036   -1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6659    1.9618   -1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910   -0.2797    1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0152    0.9686   -1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856   -2.4120    1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2108   -1.1676   -1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1357   -3.1525    0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2899   -3.5315   -1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5919   -4.0371    0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 35  1  0  0  0  0
  7 15  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01120

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CCC[C@]1([H])CN(C2)NC(=O)NS(=O)(=O)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)/t12-,13+

> <INCHI_KEY>
BOVGTQGAOIONJV-BETUJISGSA-N

> <FORMULA>
C15H21N3O3S

> <MOLECULAR_WEIGHT>
323.41

> <EXACT_MASS>
323.130362722

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9988283927938318

> <JCHEM_AVERAGE_POLARIZABILITY>
33.71612721368809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(3aR,6aS)-octahydrocyclopenta[c]pyrrol-2-yl]-1-(4-methylbenzenesulfonyl)urea

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.7336410856666662

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.129428055678511

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.07045587014073

> <JCHEM_PKA_STRONGEST_BASIC>
1.3823445842786881

> <JCHEM_POLAR_SURFACE_AREA>
78.50999999999999

> <JCHEM_REFRACTIVITY>
83.8761

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5S,7S)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium bromide

> <JCHEM_VEBER_RULE>
0

$$$$