Mrv2304 09132319482D          

 45 48  0  0  1  0            999 V2000
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    0.0337   -3.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887   -3.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331   -2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854   -2.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -1.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005   -2.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645   -1.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251   -0.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217   -0.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577   -1.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891   -0.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1566    0.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9600    0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5240    0.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2846    1.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4812    1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9172    1.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9615    2.0730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6192    1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3489    0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0066    0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6835    0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4440    1.5587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9420    2.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6214    2.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1194    3.6344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8028    3.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399   -2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794   -3.5901    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295   -2.5612    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505   -3.0401    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615   -0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5471   -0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326   -0.0057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1181   -0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036   -0.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -1.2432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326    0.8192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9760   -0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6905   -0.0057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4049   -0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1194   -0.0057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4049   -1.2432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 21  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  7 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 36 40  1  1  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003430

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CCCN=C(N)N)C(O)=O.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.C6H14N4O2/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;7-4(5(11)12)2-1-3-10-6(8)9/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t17-;4-/m10/s1

> <INCHI_KEY>
GVPVVOSNDUAUKM-BPGOJFKZSA-N

> <FORMULA>
C32H40F3N5O5

> <MOLECULAR_WEIGHT>
631.697

> <EXACT_MASS>
631.298153897

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.17618958379293e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
47.75357500433677

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-[(diaminomethylidene)amino]pentanoic acid; 2-[(3R)-7-{[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy}-1H,2H,3H,4H-cyclopenta[b]indol-3-yl]acetic acid

> <JCHEM_LOGP>
6.448157651333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-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>
62.32000000000001

> <JCHEM_REFRACTIVITY>
119.43530000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
etrasimod arginine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003430

> <NAME>
Etrasimod arginine

> <DRUG_DRUGBANK_ID>
DB14766

> <DRUG_NAME>
Etrasimod

> <CAS_NUMBER>
1206123-97-8

> <UNII>
MXE5EMA09L

$$$$