D01
  Mrv0541 02241213322D          

 31 35  0  0  0  0            999 V2000
   -1.0334   -2.1603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465   -2.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465   -3.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609   -3.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754   -3.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7899   -3.9499    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754   -2.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609   -2.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894   -1.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3689   -1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564   -0.6922    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420   -1.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6709   -0.2797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439    0.0223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564    0.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439    1.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811    1.4512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936    2.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811    2.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5186    2.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035    1.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881    1.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881    2.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035    2.8331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026    2.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2171    2.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2171    1.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026    1.3407    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5026    0.5157    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6936    0.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811    0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
M  CHG  2  28   1  29  -1
M  END
> <DATABASE_ID>
DB07605

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-][N+]1=CC=CC2=C1C=C(S2)C(=O)N1CCN(CC1)S(=O)(=O)C1=CC2=CC(Cl)=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H17ClN4O4S2/c21-14-3-4-15-13(10-14)11-19(22-15)31(28,29)24-8-6-23(7-9-24)20(26)18-12-16-17(30-18)2-1-5-25(16)27/h1-5,10-12,22H,6-9H2

> <INCHI_KEY>
DHDQMXPAANQKDC-UHFFFAOYSA-N

> <FORMULA>
C20H17ClN4O4S2

> <MOLECULAR_WEIGHT>
476.956

> <EXACT_MASS>
476.037974139

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0023212264654476344

> <JCHEM_AVERAGE_POLARIZABILITY>
47.5594826083816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl}thieno[3,2-b]pyridin-4-ium-4-olate

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.8245376993333335

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.630732317948748

> <JCHEM_PKA_STRONGEST_BASIC>
2.444534686852723

> <JCHEM_POLAR_SURFACE_AREA>
100.42

> <JCHEM_REFRACTIVITY>
118.3028

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07605

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-({4-[(5-CHLORO-1H-INDOL-2-YL)SULFONYL]PIPERAZIN-1-YL}CARBONYL)THIENO[3,2-B]PYRIDINE 4-OXIDE

$$$$