FXA
  Mrv0541 02241213392D          

 33 36  0  0  0  0            999 V2000
   -0.2211    3.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    2.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356    0.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356   -0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356   -2.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501   -1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356   -2.8675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -3.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -4.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501   -3.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501   -4.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0657    1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356    2.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    1.6700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223    1.2575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    0.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501   -0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -2.8675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356   -4.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3512    1.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0657    2.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3512    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    2.4950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802    2.9075    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7953    0.9555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203    2.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3 16  2  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 23  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  2  0  0  0  0
 12 25  2  0  0  0  0
 13 14  2  0  0  0  0
 14 25  1  0  0  0  0
 15 27  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 32  2  0  0  0  0
 19 33  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  2  0  0  0  0
 28 29  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07800

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CN=C(NS(=O)(=O)C2=C(NC(=O)C3=CC=C(C=C3)N3C=CC=CC3=O)C=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H17ClN4O4S/c24-17-10-13-21(25-15-17)27-33(31,32)20-6-2-1-5-19(20)26-23(30)16-8-11-18(12-9-16)28-14-4-3-7-22(28)29/h1-15H,(H,25,27)(H,26,30)

> <INCHI_KEY>
MIJGLXFQYBTIFY-UHFFFAOYSA-N

> <FORMULA>
C23H17ClN4O4S

> <MOLECULAR_WEIGHT>
480.923

> <EXACT_MASS>
480.065903449

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8573973494199155

> <JCHEM_AVERAGE_POLARIZABILITY>
47.99905331248996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{2-[(5-chloropyridin-2-yl)sulfamoyl]phenyl}-4-(2-oxo-1,2-dihydropyridin-1-yl)benzamide

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.4588762846666663

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.499027504345225

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.220945644510418

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2389431263066388

> <JCHEM_POLAR_SURFACE_AREA>
108.47

> <JCHEM_REFRACTIVITY>
128.0467

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07800

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE

$$$$