B34
  Mrv0541 02241213252D          

 29 32  0  0  0  0            999 V2000
    0.4281    3.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926    2.5023    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6219    2.9148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772    2.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917    2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    2.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923    1.8349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926    1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917    1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624    0.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9470    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144    0.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9470   -0.6971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624   -0.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0926   -1.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595   -2.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8996   -1.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3226   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476   -0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144   -1.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681   -0.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4543   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2080    0.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7892   -0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754   -0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753   -1.3649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  2  1  0  0  0  0
  8  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9  4  2  0  0  0  0
  9 10  1  0  0  0  0
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 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  1  0  0  0  0
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 15 13  1  0  0  0  0
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 16 20  1  0  0  0  0
 16 29  1  1  0  0  0
 16 17  1  6  0  0  0
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 22 15  1  0  0  0  0
 23 22  1  0  0  0  0
 23 26  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
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 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07414

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(C(C)C)N(CC2=CC=CC=C2)C(=O)C(=C1O)C1=NS(=O)(=O)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H20N2O4S/c1-13(2)19-20(24)17(21(25)23(19)12-14-8-4-3-5-9-14)18-15-10-6-7-11-16(15)28(26,27)22-18/h3-11,13,19,24H,12H2,1-2H3/t19-/m0/s1

> <INCHI_KEY>
XKOAFAIRGVAHRA-IBGZPJMESA-N

> <FORMULA>
C21H20N2O4S

> <MOLECULAR_WEIGHT>
396.459

> <EXACT_MASS>
396.114377828

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998101631510775

> <JCHEM_AVERAGE_POLARIZABILITY>
40.896338012358406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(5S)-1-benzyl-4-hydroxy-2-oxo-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-3-yl]-1lambda6,2-benzothiazole-1,1-dione

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
2.682461912666667

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.331485635803753

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.291584672833327

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8217163717146492

> <JCHEM_POLAR_SURFACE_AREA>
87.04

> <JCHEM_REFRACTIVITY>
107.01960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07414

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5S)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4-hydroxy-5-(1-methylethyl)-1,5-dihydro-2H-pyrrol-2-one

$$$$