Mrv1652307131612192D          

 41 45  0  0  0  0            999 V2000
    4.1182    2.3871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9183    2.5997    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3342    3.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6387   -2.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552   -1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524   -1.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369   -0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760   -1.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0764   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891   -0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062   -1.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058   -1.9492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883   -2.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2205   -2.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347   -1.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209   -3.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303   -1.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6437   -0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6432   -2.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348    0.1167    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0704   -2.3593    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0653   -0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813   -1.1121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622    0.1226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942   -0.6968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4967    0.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102   -1.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2133   -1.9317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -0.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2124    0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9224    0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6407    1.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9223    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572   -1.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3627   -1.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1559   -0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6407   -1.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1469   -2.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6362    3.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  2  0  0  0  0
  8  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 37  2  0  0  0  0
 36 19  2  0  0  0  0
 19 15  1  0  0  0  0
  7 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 36  1  0  0  0  0
 34  2  1  0  0  0  0
  2 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11611

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(=O)(=O)C1=CC(C[C@H](NC(=O)C2=C(Cl)C3=C(CN(CC3)C(=O)C3=CC=C4C=COC4=C3)C=C2Cl)C(O)=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/t23-/m0/s1

> <INCHI_KEY>
JFOZKMSJYSPYLN-QHCPKHFHSA-N

> <FORMULA>
C29H24Cl2N2O7S

> <MOLECULAR_WEIGHT>
615.48

> <EXACT_MASS>
614.0681277

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
59.48700944157444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl]formamido}-3-(3-methanesulfonylphenyl)propanoic acid

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
4.020511439333333

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.570862574175905

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.273466736609323

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2827613295659326

> <JCHEM_POLAR_SURFACE_AREA>
133.99

> <JCHEM_REFRACTIVITY>
154.47889999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinolin-6-yl]formamido}-3-(3-methanesulfonylphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11611

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Lifitegrast

> <SYNONYMS>
Lifitegrast

> <PRODUCTS>
Lifitegrast; Xiidra

> <SALTS>
Lifitegrast sodium

$$$$