10343728
  -OEChem-10051720593D

 52 54  0     1  0  0  0  0  0999 V2000
    8.0827    3.0008   -1.3653 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1868   -2.3091   -0.3919 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2642    0.6581   -1.5131 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1189   -1.9571    0.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2678    0.0716   -1.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173    1.8228   -0.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311   -2.9729   -1.6574 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979   -3.0336    0.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9177    0.0589    1.2893 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696   -1.5264   -0.4327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9696    0.9591   -0.2828 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -1.1174    0.8283 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3819    0.3293    1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535    0.8251    1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3067    0.4254    1.4602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4582   -1.0959    0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6677    1.1358    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5200    1.3289    2.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0396    0.2568    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4014    1.6092   -1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744   -0.9059   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7958   -0.6623   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1790    0.6315   -2.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7461   -1.2977   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6683   -0.1101   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1331    0.4882    1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899    1.5919    0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472    1.7950   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649   -1.7962    1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765    0.4220    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436    0.9225    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878    1.8995    1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081    0.5905    2.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8339   -0.5219    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392   -0.9585   -1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556    2.3135    2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5900    1.5126    2.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1348    0.8785    3.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7076   -0.3029    1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7158    1.0404    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0441    2.4465   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478    2.0149   -2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729   -0.2751   -1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0160   -0.3485    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1630   -1.4898   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6659   -1.0923   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5938    1.1493   -3.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5361   -0.1781   -2.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0104   -1.8811   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161   -1.9686    0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8727    0.1536    2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4636    2.2023    1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4 16  2  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 17  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 24  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  2  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07277

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(N1CC[C@]([H])(NS(=O)(=O)CCC2=CC=C(Cl)S2)C1=O)C(=O)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H24ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,12,14,19H,4-11H2,1H3/t12-,14-/m0/s1

> <INCHI_KEY>
IAUZEBLXCOCAFL-JSGCOSHPSA-N

> <FORMULA>
C17H24ClN3O5S2

> <MOLECULAR_WEIGHT>
449.973

> <EXACT_MASS>
449.08458998

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.005984866662806561

> <JCHEM_AVERAGE_POLARIZABILITY>
45.10082120452988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethane-1-sulfonamide

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
0.22411263666666634

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.964728014429305

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.220338519728426

> <JCHEM_PKA_STRONGEST_BASIC>
-3.144551502792615

> <JCHEM_POLAR_SURFACE_AREA>
96.02000000000001

> <JCHEM_REFRACTIVITY>
105.03049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$