Mrv1652310201623152D          

 33 35  0  0  1  0            999 V2000
    1.8904   -2.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904   -1.3187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1759   -0.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -0.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -1.3187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530   -0.9062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9347   -1.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7511   -2.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559   -2.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -2.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278   -1.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   -0.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494   -0.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2619    0.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494    1.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244    1.0692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    0.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962    0.4776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766    0.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530    1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141    1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710    2.6591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.9062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -2.1437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338   -0.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7483   -1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -0.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1772   -0.4937    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8752   -1.6207    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0502   -0.1917    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 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
M  END
> <DATABASE_ID>
DB12050

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@H]1C2=CC=CC=C2C2=CC=CN=C2N(CCO)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H23F3N4O4/c1-13(27-17(31)8-9-22(23,24)25)20(32)28-18-15-6-3-2-5-14(15)16-7-4-10-26-19(16)29(11-12-30)21(18)33/h2-7,10,13,18,30H,8-9,11-12H2,1H3,(H,27,31)(H,28,32)/t13-,18-/m0/s1

> <INCHI_KEY>
YCBAQKQAINQRFW-UGSOOPFHSA-N

> <FORMULA>
C22H23F3N4O4

> <MOLECULAR_WEIGHT>
464.445

> <EXACT_MASS>
464.167139726

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
43.067989707001495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,4,4-trifluoro-N-[(1S)-1-{[(10S)-8-(2-hydroxyethyl)-9-oxo-6,8-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2,4,6,11,13-hexaen-10-yl]carbamoyl}ethyl]butanamide

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.0655781173333332

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.01386395050098

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.412600155812733

> <JCHEM_PKA_STRONGEST_BASIC>
2.236500552348422

> <JCHEM_POLAR_SURFACE_AREA>
111.63

> <JCHEM_REFRACTIVITY>
112.03400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4,4-trifluoro-N-[(1S)-1-{[(10S)-8-(2-hydroxyethyl)-9-oxo-6,8-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2,4,6,11,13-hexaen-10-yl]carbamoyl}ethyl]butanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12050

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
LY-3039478

$$$$