GSK
  Mrv0541 02241213412D          

 33 36  0  0  0  0            999 V2000
   -4.9733   -3.3801    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588   -2.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588   -2.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5444   -1.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -2.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154   -1.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -2.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5444   -3.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154   -3.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010   -2.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010   -2.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -1.7301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740   -2.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990   -1.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -1.3176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -0.4926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6395   -0.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3845    0.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954   -0.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800   -0.2627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405    0.7769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254    1.4443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7459    1.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5899    2.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306    2.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748    2.8655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392    3.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    4.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446    4.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802    3.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923   -0.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629    0.9109    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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 16 19  1  0  0  0  0
 16 32  1  6  0  0  0
 17 18  1  0  0  0  0
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 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 22 33  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  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
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07847

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(N1CC[C@]([H])(NS(=O)(=O)C2=CC3=CC=C(Cl)C=C3C=C2)C1=O)C(=O)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24ClN3O5S/c1-14(20(26)24-8-10-30-11-9-24)25-7-6-19(21(25)27)23-31(28,29)18-5-3-15-12-17(22)4-2-16(15)13-18/h2-5,12-14,19,23H,6-11H2,1H3/t14-,19-/m0/s1

> <INCHI_KEY>
ICLOZQFWTRAYPX-LIRRHRJNSA-N

> <FORMULA>
C21H24ClN3O5S

> <MOLECULAR_WEIGHT>
465.95

> <EXACT_MASS>
465.11251929

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0009171192531764753

> <JCHEM_AVERAGE_POLARIZABILITY>
46.141643839996505

> <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]naphthalene-2-sulfonamide

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.0839146103333337

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.952140362284887

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.037176166924814

> <JCHEM_PKA_STRONGEST_BASIC>
-3.148441697055195

> <JCHEM_POLAR_SURFACE_AREA>
96.02000000000001

> <JCHEM_REFRACTIVITY>
115.97809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07847

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-(4-MORPHOLINYL)-2-OXO ETHYL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFONAMIDE

$$$$