Mrv0541 11231310222D          

 25 27  0  0  0  0            999 V2000
    5.9484    2.7900    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0504    1.5619    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742   -0.9608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8802    2.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2205    0.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -1.3010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -0.5169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8576    1.7320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410   -1.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -2.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1661   -1.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -0.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    0.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868    0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2431    1.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285    1.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6921    2.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    1.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -2.7900    0.0000 O   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 21  1  0  0  0  0
  3 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01335

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC2=CC(O)=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H14ClN3O4S/c1-9-6-11-7-12(21)3-5-14(11)20(9)19-16(22)10-2-4-13(17)15(8-10)25(18,23)24/h2-8,21H,1H3,(H,19,22)(H2,18,23,24)

> <INCHI_KEY>
NYONMYACEVMMGW-UHFFFAOYSA-N

> <FORMULA>
C16H14ClN3O4S

> <MOLECULAR_WEIGHT>
379.818

> <EXACT_MASS>
379.039354348

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.019939484291423806

> <JCHEM_AVERAGE_POLARIZABILITY>
36.88916711928909

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-N-(5-hydroxy-2-methyl-1H-indol-1-yl)-3-sulfamoylbenzamide

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
1.7736810086666668

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.62391288471619

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.759684878892125

> <JCHEM_PKA_STRONGEST_BASIC>
-5.507828518503034

> <JCHEM_POLAR_SURFACE_AREA>
114.42

> <JCHEM_REFRACTIVITY>
96.18489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01335

> <NAME>
Indapamide metabolite M3

$$$$