BL1
  Mrv0541 02241213272D          

 25 27  0  0  0  0            999 V2000
   -3.9715    2.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645    1.9032    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930    2.7102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3360    1.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575    1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1026    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8055    2.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604    3.1294    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985    2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436    1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407   -0.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927   -0.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337   -0.1806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213   -0.9653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637   -1.6327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2887   -1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059   -1.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059   -2.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213   -2.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203   -0.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2348   -1.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2348   -2.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203   -2.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288   -1.1124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  4  2  0  0  0  0
  3  2  1  0  0  0  0
  5  7  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  8  1  0  0  0  0
  9  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 18  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 25  1  1  0  0  0
 16 17  1  6  0  0  0
 18 21  2  0  0  0  0
 19 24  2  0  0  0  0
 19 18  1  0  0  0  0
 20 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07467

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C)CC2=CC=CC=C2N1NC(=O)C1=CC=C(Cl)C(=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)/t10-/m0/s1

> <INCHI_KEY>
InChIKey=NDDAHWYSQHTHNT-JTQLQIEISA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.762408195619756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
365.06008979

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H16ClN3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-N-[(2S)-2-methyl-2,3-dihydro-1H-indol-1-yl]-3-sulfamoylbenzamide

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.6395443223333332

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MASS>
365.835

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.370952383251787

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.852269320760028

> <JCHEM_PKA_STRONGEST_BASIC>
0.09715835173557508

> <JCHEM_POLAR_SURFACE_AREA>
92.5

> <JCHEM_REFRACTIVITY>
103.31340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indapamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07467

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-chloro-N-[(2S)-2-methyl-2,3-dihydro-1H-indol-1-yl]-3-sulfamoylbenzamide

$$$$