GSQ
  Mrv0541 02241213412D          

 32 35  0  0  0  0            999 V2000
    5.1040   -2.8523    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3895   -3.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895   -4.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -4.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9606   -4.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1759   -4.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9606   -3.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -2.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1759   -3.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910   -3.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -3.6773    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -2.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -4.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410   -3.6773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -2.9629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1920   -2.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7440   -3.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359   -2.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490   -1.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3635   -2.0697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172   -1.7341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2034   -0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7846   -2.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984   -3.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5383   -1.8835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2057   -2.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9594   -2.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0456   -1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3782   -0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245   -1.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895   -3.4526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448   -1.3909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  1  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 21 32  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  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
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07848

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(N1CC[C@]([H])(NS(=O)(=O)C2=CC3=C(N2)C=CC(Cl)=C3)C1=O)C(=O)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23ClN4O5S/c1-12(18(25)23-6-8-29-9-7-23)24-5-4-16(19(24)26)22-30(27,28)17-11-13-10-14(20)2-3-15(13)21-17/h2-3,10-12,16,21-22H,4-9H2,1H3/t12-,16-/m0/s1

> <INCHI_KEY>
InChIKey=BHNMMFGOJRIAEZ-LRDDRELGSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.84019790507495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
454.107768263

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H23ClN4O5S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
0.2824908553333345

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MASS>
454.928

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.393403842797149

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.624328295878971

> <JCHEM_PKA_STRONGEST_BASIC>
-3.148458415758664

> <JCHEM_POLAR_SURFACE_AREA>
111.81

> <JCHEM_REFRACTIVITY>
109.86769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1H-indole-2-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07848

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-SULFONAMIDE

$$$$