Mrv1909 11271903372D          

 43 44  0  0  0  0            999 V2000
    3.2628    3.2217    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7727    4.7910    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025    3.7514    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153    1.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937    2.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    5.0683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734    1.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444   -3.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5880   -5.0683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3025   -3.8307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7299    3.1821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353    3.9641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444    1.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734   -3.0057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624    3.6670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3174    4.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424    4.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3974    3.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7299    2.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444    1.9445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7222    3.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1589    2.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    3.7092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2915    2.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1589    3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734    1.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7330    4.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762    2.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784    2.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1589    0.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5178    4.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1589   -0.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734   -0.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444   -0.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734   -1.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444   -1.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1589   -1.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1589   -2.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734   -3.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5880   -4.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    4.4645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014    0.8637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3164   -2.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 31  1  0  0  0  0
  3 31  1  0  0  0  0
  4 19  2  0  0  0  0
  5 21  2  0  0  0  0
  6 27  2  0  0  0  0
  7 30  2  0  0  0  0
  8 38  2  0  0  0  0
  9 40  1  0  0  0  0
 10 40  2  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 21  1  0  0  0  0
 23 12  1  6  0  0  0
 12 41  1  0  0  0  0
 20 13  1  1  0  0  0
 13 30  1  0  0  0  0
 13 42  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 27 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03702

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(CC(O)=O)C(=O)C1=CC=C(C=C1)C(=O)N([H])[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N([H])[C@@H](C(C)C)C(=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C26H33F3N4O7/c1-13(2)19(21(36)26(27,28)29)31-24(39)17-6-5-11-33(17)25(40)20(14(3)4)32-23(38)16-9-7-15(8-10-16)22(37)30-12-18(34)35/h7-10,13-14,17,19-20H,5-6,11-12H2,1-4H3,(H,30,37)(H,31,39)(H,32,38)(H,34,35)/t17-,19-,20-/m0/s1

> <INCHI_KEY>
MRTSIBBMOWLRPY-IHPCNDPISA-N

> <FORMULA>
C26H33F3N4O7

> <MOLECULAR_WEIGHT>
570.558

> <EXACT_MASS>
570.230134045

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
54.269151906771995

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4-{[(2S)-3-methyl-1-oxo-1-[(2S)-2-{[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl}pyrrolidin-1-yl]butan-2-yl]carbamoyl}phenyl)formamido]acetic acid

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.0831815816666666

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.915200413159598

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.077205118782795

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0349458868208992

> <JCHEM_POLAR_SURFACE_AREA>
161.98

> <JCHEM_REFRACTIVITY>
135.5077

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(2S)-2-{[(3S)-1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]phenyl}difluoromethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03702

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01482

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{4-[(Carboxymethyl)carbamoyl]benzoyl}-L-valyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxo-3-pentanyl]-L-prolinamide

$$$$