Mrv1909 02082020002D          

 28 30  0  0  0  0            999 V2000
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   -4.2827    0.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8342    0.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5801   -0.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703   -0.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2188   -0.3012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123   -0.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573   -1.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8606    0.1454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0508   -0.0266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7970   -0.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0262   -0.8066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2755   -0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819    0.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2827   -1.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155    0.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156   -1.4702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358   -1.3812    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470   -0.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236   -2.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566   -1.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908   -0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110   -0.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268   -0.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376   -0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4614    0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434    0.3061    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0209    0.8363    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 14 10  1  0  0  0  0
 11 12  1  0  0  0  0
  6  7  1  0  0  0  0
 11 15  2  0  0  0  0
  1  2  1  0  0  0  0
  9 16  1  6  0  0  0
  7  8  2  0  0  0  0
 12 17  1  6  0  0  0
  1  6  1  0  0  0  0
 17 18  1  0  0  0  0
  7  9  1  0  0  0  0
 18 19  2  0  0  0  0
  2  3  1  0  0  0  0
 18 20  2  0  0  0  0
  9 10  1  0  0  0  0
 18 21  1  0  0  0  0
 10 11  1  0  0  0  0
 21 22  2  0  0  0  0
  3  4  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
 12 13  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 24 25  1  0  0  0  0
 13 14  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07278

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](N1CC[C@H](NS(=O)(=O)\C=C\C2=CC=C(Cl)S2)C1=O)C(=O)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22ClN3O5S2/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/h2-3,5,11-12,14,19H,4,6-10H2,1H3/b11-5+/t12-,14-/m0/s1

> <INCHI_KEY>
ACEFOQMQINFMRW-DYCFVMESSA-N

> <FORMULA>
C17H22ClN3O5S2

> <MOLECULAR_WEIGHT>
447.957

> <EXACT_MASS>
447.068939916

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0065210702409672335

> <JCHEM_AVERAGE_POLARIZABILITY>
44.428681012601885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.3942759363333336

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.875898411126368

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.182839862105272

> <JCHEM_PKA_STRONGEST_BASIC>
-3.144792772562587

> <JCHEM_POLAR_SURFACE_AREA>
96.02000000000001

> <JCHEM_REFRACTIVITY>
105.35419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07278

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
GW-813893

$$$$