Mrv1909 02232022532D          

 22 24  0  0  0  0            999 V2000
    0.6410   -0.2132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1430    0.4357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277    1.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735    1.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197    0.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197    0.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456   -0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    0.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    0.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456    1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661   -0.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946   -0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -0.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302   -0.2423    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    0.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    0.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7176   -0.8329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814   -1.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661   -1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170   -1.8925    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1284   -0.8516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  5  1  0  0  0  0
 11  1  1  0  0  0  0
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 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
 13 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 11  1  0  0  0  0
 21 18  1  0  0  0  0
  1 22  1  6  0  0  0
M  END
> <DATABASE_ID>
DB08046

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=C(Cl)C=CC(=C1)[C@@]1(O)NC(=O)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)/t14-/m0/s1

> <INCHI_KEY>
JIVPVXMEBJLZRO-AWEZNQCLSA-N

> <FORMULA>
C14H11ClN2O4S

> <MOLECULAR_WEIGHT>
338.766

> <EXACT_MASS>
338.012805247

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.024791313530943063

> <JCHEM_AVERAGE_POLARIZABILITY>
30.884002613133777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-5-[(1S)-1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl]benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.6034210690000001

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.37161790987332

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.761804717435925

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5879178440175767

> <JCHEM_POLAR_SURFACE_AREA>
109.49000000000001

> <JCHEM_REFRACTIVITY>
81.30050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-vinyl-phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08046

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-chloro-5-[(1S)-1-hydroxy-3-oxo-2H-isoindol-1-yl]benzenesulfonamide

$$$$