GS5
  Mrv0541 02241213412D          

 32 35  0  0  0  0            999 V2000
    5.1713   -2.8665    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4568   -3.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568   -4.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423   -4.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0279   -4.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0279   -3.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423   -2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -3.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583   -3.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333   -3.6915    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333   -2.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333   -4.5165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083   -3.6915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042   -2.9770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1247   -2.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767   -3.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0314   -2.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817   -1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962   -2.0838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -1.7482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1361   -0.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173   -2.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311   -3.0536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   -1.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1384   -2.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8921   -2.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9783   -1.2265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3109   -0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5572   -1.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -4.3589    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222   -3.4667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775   -1.4050    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  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  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  6  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  1  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 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>
DB07843

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(N1CC[C@]([H])(NS(=O)(=O)C2=CC3=C(S2)C=CC(Cl)=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)17-11-13-10-14(20)2-3-16(13)29-17/h2-3,10-12,15,21H,4-9H2,1H3/t12-,15-/m0/s1

> <INCHI_KEY>
LTJNKFUIOOJXNJ-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>
-0.02415970604233227

> <JCHEM_AVERAGE_POLARIZABILITY>
46.101119789951454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.1364586216666674

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.95111775683181

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.606287119036464

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1484518833808535

> <JCHEM_POLAR_SURFACE_AREA>
96.02000000000001

> <JCHEM_REFRACTIVITY>
112.02789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07843

> <DRUG_GROUPS>
experimental

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

$$$$