Mrv0541 02231215472D          

 23 24  0  0  1  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3819   -2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.3320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020   -3.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.9995    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504   -3.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -4.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679   -4.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -5.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1226   -6.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9733   -5.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -4.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -4.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.9132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -4.5807    0.0000 O   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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  9 12  1  0  0  0  0
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 15 18  1  0  0  0  0
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  6 20  1  6  0  0  0
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 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01877

> <DATABASE_NAME>
drugbank

> <SMILES>
CON[C@H]1C[C@@H](N(C1)S(=O)(=O)C1=CC=C(OC)C=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N3O6S/c1-21-10-3-5-11(6-4-10)23(19,20)16-8-9(15-22-2)7-12(16)13(17)14-18/h3-6,9,12,15,18H,7-8H2,1-2H3,(H,14,17)/t9-,12+/m0/s1

> <INCHI_KEY>
OJLWCTMBGWSVFC-JOYOIKCWSA-N

> <FORMULA>
C13H19N3O6S

> <MOLECULAR_WEIGHT>
345.371

> <EXACT_MASS>
345.099456045

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.018225194857740698

> <JCHEM_AVERAGE_POLARIZABILITY>
33.547160873854104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S)-N-hydroxy-4-(methoxyamino)-1-(4-methoxybenzenesulfonyl)pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-0.613409962666666

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.76011588719061

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.711617621333316

> <JCHEM_PKA_STRONGEST_BASIC>
3.919902956927157

> <JCHEM_POLAR_SURFACE_AREA>
117.2

> <JCHEM_REFRACTIVITY>
91.14529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01877

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02941

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Hydroxy 1n(4-Methoxyphenyl)Sulfonyl-4-(Z,E-N-Methoxyimino)Pyrrolidine-2r-Carboxamide

$$$$