2910
  -OEChem-12311811183D

 40 43  0     1  0  0  0  0  0999 V2000
   -3.6722   -2.9411   -0.1328 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0086    2.1203    0.0671 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9514    0.0125    0.1688 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2299    2.4317    1.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5671    3.0861   -0.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5218   -1.2185    0.7077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1026    1.2724    0.8888 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510    1.5176   -0.6235 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9464   -0.8232   -0.2046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5765    0.2229   -1.4192 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180   -0.1594   -0.7567 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9116   -1.4292   -0.1959 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5438    0.0954   -0.1140 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3448    0.9144   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3146   -1.2585   -0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260    0.2367   -0.0530 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2590   -1.2229    1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2348   -0.3041    1.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176   -0.5981   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0008    0.6726    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2921   -1.6958   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850    0.8536    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232   -0.2556    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782   -1.5299   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117   -0.3208   -1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401   -2.3846   -0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5299    0.5352   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0925    1.7448    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    1.3249   -1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3187   -1.2004   -1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0232   -2.0337   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097    0.3997    1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699   -1.6845    2.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6796    0.1116    2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452    1.6038   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634   -1.7859   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8781   -2.6979   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7889    1.8583    0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9384    1.1625   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9782   -0.1155   -2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  8 16  1  0  0  0  0
  8 35  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 36  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
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 11 25  1  0  0  0  0
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 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00606

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BOCUKUHCLICSIY-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C1CC2CC1C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H16ClN3O4S2/c15-10-5-11-13(6-12(10)23(16,19)20)24(21,22)18-14(17-11)9-4-7-1-2-8(9)3-7/h1-2,5-9,14,17-18H,3-4H2,(H2,16,19,20)

> <INCHI_KEY>
BOCUKUHCLICSIY-UHFFFAOYSA-N

> <FORMULA>
C14H16ClN3O4S2

> <MOLECULAR_WEIGHT>
389.878

> <EXACT_MASS>
389.027075102

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
37.09544582533756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{bicyclo[2.2.1]hept-5-en-2-yl}-6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
0.9439138553333333

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.772778408192679

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.061499967049983

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5425274919414873

> <JCHEM_POLAR_SURFACE_AREA>
118.36

> <JCHEM_REFRACTIVITY>
92.6485

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{bicyclo[2.2.1]hept-5-en-2-yl}-6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$