CM6
  Mrv0541 02241213302D          

 30 33  0  0  0  0            999 V2000
   -0.6144    1.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144    1.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3289    0.6524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0434    1.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578    0.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4723    1.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4723    1.8899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578    2.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0434    1.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000    0.6524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8145    1.0649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290    0.6524    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165   -0.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415    1.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2435    0.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579    0.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724    0.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724   -0.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579   -0.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864   -1.8046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659   -1.8908    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304   -1.1372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2435   -0.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000   -0.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145   -0.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145   -1.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000   -1.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144   -1.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144   -0.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000    1.2363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  1  0  0  0
 10 24  1  0  0  0  0
 10 30  1  6  0  0  0
 11 12  1  0  0  0  0
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 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07568

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](NS(=O)(=O)C1=CC=CC2=NSN=C12)(C(=O)NC1=CC=NC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H15N5O3S2/c25-19(21-14-9-11-20-12-10-14)17(13-5-2-1-3-6-13)24-29(26,27)16-8-4-7-15-18(16)23-28-22-15/h1-12,17,24H,(H,20,21,25)/t17-/m0/s1

> <INCHI_KEY>
ADRNPUSZBRQDBG-KRWDZBQOSA-N

> <FORMULA>
C19H15N5O3S2

> <MOLECULAR_WEIGHT>
425.484

> <EXACT_MASS>
425.061630751

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.14952652594442886

> <JCHEM_AVERAGE_POLARIZABILITY>
40.6514241690773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(2,1,3-benzothiadiazole-4-sulfonamido)-2-phenyl-N-(pyridin-4-yl)acetamide

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.577623881

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.639054888586447

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.635870771854293

> <JCHEM_PKA_STRONGEST_BASIC>
5.617930079978728

> <JCHEM_POLAR_SURFACE_AREA>
113.94

> <JCHEM_REFRACTIVITY>
110.15790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07568

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PHENYL-N-PYRIDIN-4-YLACETAMIDE

$$$$