Mrv1909 05201914252D          

 33 37  0  0  1  0            999 V2000
    5.2525    2.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7545    1.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0752    0.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359    1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    0.9720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6774    0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554    1.4863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785    1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136   -0.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1741   -1.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7381   -2.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987   -2.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627   -3.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8662   -3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1056   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5416   -1.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4302   -3.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2746   -4.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9971   -5.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5991   -4.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2488   -3.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233   -4.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839   -5.1539    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128   -4.6038    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -4.1249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    0.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750    1.2020    0.0000 C   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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  2  0  0  0  0
 11 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14766

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C[C@H]1CCC2=C1NC1=C2C=C(OCC2=CC(=C(C=C2)C2CCCC2)C(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/m1/s1

> <INCHI_KEY>
MVGWUTBTXDYMND-QGZVFWFLSA-N

> <FORMULA>
C26H26F3NO3

> <MOLECULAR_WEIGHT>
457.493

> <EXACT_MASS>
457.18647819

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
47.70279377784722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3R)-7-{[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy}-1H,2H,3H,4H-cyclopenta[b]indol-3-yl]acetic acid

> <ALOGPS_LOGP>
5.73

> <JCHEM_LOGP>
6.448157651333334

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.121363215482848

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2572965647598275

> <JCHEM_PKA_STRONGEST_BASIC>
-4.868623017520815

> <JCHEM_POLAR_SURFACE_AREA>
62.31999999999999

> <JCHEM_REFRACTIVITY>
119.43530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[8-({4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl}amino)imidazo[1,2-a]pyrazin-6-yl]pyrazin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14766

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Etrasimod

> <SYNONYMS>
Etrasimod

> <PRODUCTS>
Velsipity

> <SALTS>
Etrasimod arginine

$$$$