Mrv1909 03102118502D          

 36 38  0  0  1  0            999 V2000
    4.9205   -3.9640    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -5.3930    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -5.0910    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2738    4.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    4.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1466    2.9981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    4.3967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6280    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1466    1.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029    3.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2102    3.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4665    4.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9155    5.3506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 35  1  0  0  0  0
  3 35  1  0  0  0  0
  4 25  1  0  0  0  0
  5 23  2  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 34  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
 21  9  1  1  0  0  0
  9 26  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 15 22  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 17 23  1  0  0  0  0
 19 21  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 34 35  1  0  0  0  0
 25 36  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03297

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](CC1=CC2=C(N(CCC(O)=O)C=C2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C25H28F3N3O5/c1-16(30-8-11-35-20-4-2-3-5-21(20)36-15-25(26,27)28)12-17-13-18-6-9-31(10-7-22(32)33)23(18)19(14-17)24(29)34/h2-6,9,13-14,16,30H,7-8,10-12,15H2,1H3,(H2,29,34)(H,32,33)/t16-/m1/s1

> <INCHI_KEY>
ICYMBECDZHEPSC-MRXNPFEDSA-N

> <FORMULA>
C25H28F3N3O5

> <MOLECULAR_WEIGHT>
507.51

> <EXACT_MASS>
507.198105503

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0009012206992663474

> <JCHEM_AVERAGE_POLARIZABILITY>
49.70965575825461

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{7-carbamoyl-5-[(2R)-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl}amino)propyl]-1H-indol-1-yl}propanoic acid

> <JCHEM_LOGP>
1.0937686247892118

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.70198087725007

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.988882670220674

> <JCHEM_PKA_STRONGEST_BASIC>
9.54510418174363

> <JCHEM_POLAR_SURFACE_AREA>
115.81

> <JCHEM_REFRACTIVITY>
126.79089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-(3-{7-carbamoyl-5-[(2R)-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl}amino)propyl]-2,3-dihydroindol-1-yl}propoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03297

> <NAME>
KMD-3295

> <UNII>
Q4ZA32SEES

$$$$