Mrv1909 05201914272D          

 28 31  0  0  0  0            999 V2000
    2.0890   -3.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7021   -3.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4867   -3.5080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306   -2.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -1.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5852   -0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3922   -0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8047    0.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527    0.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076    1.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3146    1.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8666    0.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6736    1.1356    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6117    0.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720   -0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14801

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCCC1=CC2=C(C=CC(Cl)=C2)N1S(=O)(=O)C1=CC2=C(C=C1)N=CS2

> <INCHI_IDENTIFIER>
InChI=1S/C19H15ClN2O4S2/c20-13-4-7-17-12(8-13)9-14(2-1-3-19(23)24)22(17)28(25,26)15-5-6-16-18(10-15)27-11-21-16/h4-11H,1-3H2,(H,23,24)

> <INCHI_KEY>
OQDQIFQRNZIEEJ-UHFFFAOYSA-N

> <FORMULA>
C19H15ClN2O4S2

> <MOLECULAR_WEIGHT>
434.91

> <EXACT_MASS>
434.016177

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
43.035146010226924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[1-(1,3-benzothiazole-6-sulfonyl)-5-chloro-1H-indol-2-yl]butanoic acid

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
4.036631740666666

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7239776849234607

> <JCHEM_PKA_STRONGEST_BASIC>
1.6371766957424083

> <JCHEM_POLAR_SURFACE_AREA>
89.26

> <JCHEM_REFRACTIVITY>
106.58139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-02 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

> <DRUGBANK_ID>
DB14801

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Lanifibranor

> <SYNONYMS>
Lanifibranor

$$$$