10343454
  -OEChem-05201911043D

 51 53  0     0  0  0  0  0  0999 V2000
    4.4480   -2.8810   -2.0521 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    2.9733    0.3494 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849    4.0984    1.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3419    3.1563   -0.9258 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515   -0.3679    2.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330   -4.3279   -0.1954 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3530    1.6373    1.1877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0903   -3.5445    0.1511 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.9682    1.1038   -0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5323    1.5798   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9200    2.3190   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4196    0.1398    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1320    0.3543   -2.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2829    2.2557    0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658    1.3083   -1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293    2.4312    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804    2.6885    0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634    1.7411   -1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    0.5324    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223   -0.7099    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605    0.7286   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539   -0.9402    1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184   -1.7674   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566   -0.3289   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8355   -1.5769   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0527   -1.8559    0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227   -2.0093   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572   -2.5102    1.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557   -2.8662   -0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -3.3615    1.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9449    2.0100   -1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9619    2.8472    0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6061    3.0428   -1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4526    0.6243    1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4256   -0.2492    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413   -0.7177    0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1728    0.0382   -2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8765    0.9872   -2.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5216   -0.5557   -2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0514    2.4653    1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7358    0.7757   -2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740    3.2170    1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5096    1.5245   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869    1.3730    2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4716    1.6867   -0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773   -2.7598   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308   -0.1674   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991   -1.4721   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377   -2.3917    2.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6550   -3.0482   -1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982   -3.9235    2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  5 22  2  0  0  0  0
  6  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 44  1  0  0  0  0
  8 29  2  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 15 41  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 45  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 48  1  0  0  0  0
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  CHG  2   6  -1   8   1
M  END
> <DATABASE_ID>
DB15250

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JRWROCIMSDXGOZ-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC1=C(C=C(Cl)C=C1)C(=O)C1=CC=[N+]([O-])C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3

> <INCHI_KEY>
JRWROCIMSDXGOZ-UHFFFAOYSA-N

> <FORMULA>
C22H21ClN2O4S

> <MOLECULAR_WEIGHT>
444.93

> <EXACT_MASS>
444.091056

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
45.014488025672506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(4-tert-butylbenzenesulfonamido)-5-chlorobenzoyl]pyridin-1-ium-1-olate

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
3.591535729666667

> <ALOGPS_LOGS>
-6.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.302428870472771

> <JCHEM_PKA_STRONGEST_BASIC>
0.5021399253742841

> <JCHEM_POLAR_SURFACE_AREA>
90.18

> <JCHEM_REFRACTIVITY>
118.09179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.61e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$