MM3
  Mrv0541 02231216082D          

 25 26  0  0  0  0            999 V2000
    0.7586   -1.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730   -1.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730   -2.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586   -2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441   -2.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441   -1.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586   -3.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441   -3.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586   -0.2793    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836   -0.2793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664   -0.2793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586    0.5457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153    0.9036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1683    1.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3461    2.3529    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    2.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    1.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019    0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683    1.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016    2.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297    0.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977    0.6906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427    0.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068   -0.4266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807    0.3234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  6  0  0  0
 13 25  1  1  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02350

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(N(CCCSC1(C)C)S(=O)(=O)C1=CC=C(OC)C=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O5S2/c1-15(2)13(14(18)16-19)17(9-4-10-23-15)24(20,21)12-7-5-11(22-3)6-8-12/h5-8,13,19H,4,9-10H2,1-3H3,(H,16,18)/t13-/m1/s1

> <INCHI_KEY>
CYYCSKFJEOSZTF-CYBMUJFWSA-N

> <FORMULA>
C15H22N2O5S2

> <MOLECULAR_WEIGHT>
374.476

> <EXACT_MASS>
374.097013204

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01958307240034992

> <JCHEM_AVERAGE_POLARIZABILITY>
36.73521604489191

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-N-hydroxy-4-(4-methoxybenzenesulfonyl)-2,2-dimethyl-1,4-thiazepane-3-carboxamide

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
0.9713018959999993

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.726393962754777

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.699529975738702

> <JCHEM_PKA_STRONGEST_BASIC>
-4.849659258333791

> <JCHEM_POLAR_SURFACE_AREA>
95.94

> <JCHEM_REFRACTIVITY>
92.96209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02350

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02193

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Hydroxy-4-[(4-Methoxylphenyl)Sulfonyl]-2,2-Dimethyl-Hexahydro-1,4-Thiazepine-3(S)-Carboxamide

$$$$