GS6
  Mrv0541 02241213412D          

 32 35  0  0  0  0            999 V2000
    5.0241   -1.8077    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3096   -1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952   -1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807   -1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807   -0.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961   -0.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952   -0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3096   -0.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862   -0.9827    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862   -0.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862   -1.8077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0388   -0.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4513   -1.6972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1158   -2.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289   -3.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   -1.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239   -1.1703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -2.5904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1970   -2.9259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8645   -2.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833   -3.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158   -4.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369   -4.0820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232   -4.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8768   -5.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5443   -4.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4580   -3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044   -3.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961   -1.6501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1318   -1.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360   -2.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  6  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 20 32  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07844

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(N1CC[C@]([H])(NS(=O)(=O)C2=CC3=C(S2)C=C(Cl)C=C3)C1=O)C(=O)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22ClN3O5S2/c1-12(18(24)22-6-8-28-9-7-22)23-5-4-15(19(23)25)21-30(26,27)17-10-13-2-3-14(20)11-16(13)29-17/h2-3,10-12,15,21H,4-9H2,1H3/t12-,15-/m0/s1

> <INCHI_KEY>
PHLKBODTBJLXRD-WFASDCNBSA-N

> <FORMULA>
C19H22ClN3O5S2

> <MOLECULAR_WEIGHT>
471.978

> <EXACT_MASS>
471.068939916

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.024109295159117285

> <JCHEM_AVERAGE_POLARIZABILITY>
45.96786809151574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.1364586216666674

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.951117756834934

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.607216685630412

> <JCHEM_PKA_STRONGEST_BASIC>
-3.148451883380851

> <JCHEM_POLAR_SURFACE_AREA>
96.02000000000001

> <JCHEM_REFRACTIVITY>
112.02789999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07844

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-SULFONAMIDE

$$$$