2904
  -OEChem-10061700243D

 41 43  0     1  0  0  0  0  0999 V2000
   -4.1323    2.6740   -0.1407 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3592   -1.6790    0.1517 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8909   -0.4611    0.0758 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720   -2.1624   -1.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -2.5732    1.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9102   -1.7569    0.7361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7258    0.6213    0.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030   -0.7468    0.6476 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7828    1.3849   -0.0727 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2045   -0.6814   -1.5883 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3816    0.3030    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214   -0.1670   -1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6639    1.0115    0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564    1.1988    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1712   -0.6308   -0.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7745    0.1190    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9241    0.4908   -0.1345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5252    0.9225   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8838   -0.4305    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2175   -0.8473    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5739    1.8558   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2328    0.1018    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9122    1.4529   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465   -0.5721    1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0738   -0.9776   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483    0.6591   -1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324    2.0061    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327    1.1363    1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850    1.5138    1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343    2.1192   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7184   -0.4314   -1.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2158   -1.7108   -0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0966   -0.5974    1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6520    0.7056   -0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835    0.2199   -1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -0.6537    1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    2.3723   -0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4475   -1.9069    0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3358    2.9170   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2874   -1.6449   -1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8431   -0.0190   -2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  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 19  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 22  1  0  0  0  0
  8 17  1  0  0  0  0
  8 36  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 37  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13532

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NS(=O)(=O)C1=CC2=C(NC(CC3CCCC3)NS2(=O)=O)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C13H18ClN3O4S2/c14-9-6-10-12(7-11(9)22(15,18)19)23(20,21)17-13(16-10)5-8-3-1-2-4-8/h6-8,13,16-17H,1-5H2,(H2,15,18,19)

> <INCHI_KEY>
BKYKPTRYDKTTJY-UHFFFAOYSA-N

> <FORMULA>
C13H18ClN3O4S2

> <MOLECULAR_WEIGHT>
379.87

> <EXACT_MASS>
379.0427261

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
36.83199064687094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-3-(cyclopentylmethyl)-1,1-dioxo-3,4-dihydro-2H-1λ⁶,2,4-benzothiadiazine-7-sulfonamide

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.4477874240000002

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.784752572883281

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.066389873750545

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5749580176465834

> <JCHEM_POLAR_SURFACE_AREA>
118.35999999999999

> <JCHEM_REFRACTIVITY>
88.97009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclopenthiazide

> <JCHEM_VEBER_RULE>
0

$$$$