Mrv1652310211605292D          

 40 42  0  0  1  0            999 V2000
   -1.1386   -0.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -0.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -1.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903   -1.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0048   -1.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0048   -0.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903   -0.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1674    0.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285    1.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271    1.9160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    1.0863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0159    0.4047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728   -0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775   -0.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1659   -0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707   -1.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871   -2.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987   -2.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1940   -1.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -3.1146    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    1.8008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887    1.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012    1.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012    2.5153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7887    3.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012    3.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887    4.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032    5.0712    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742    4.2462    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762    5.3732    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0262    2.5153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4387    3.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2637    3.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    3.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0887    4.6587    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3907    3.5317    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    4.3567    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4387    1.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2637    1.8008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0262    1.0863    0.0000 N   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 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
 18 20  1  0  0  0  0
 11 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 22  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13126

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=CC2=C1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(N)=O)N=C2C1=CC=CC(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H25F7N4O3/c1-13-4-2-7-18-19(13)36-24(40)22(35-20(18)14-5-3-6-15(27)12-14)37-23(39)17(9-11-26(31,32)33)16(21(34)38)8-10-25(28,29)30/h2-7,12,16-17,22H,8-11H2,1H3,(H2,34,38)(H,36,40)(H,37,39)/t16-,17+,22+/m0/s1

> <INCHI_KEY>
SRJNRAQUSAVENA-GSHUGGBRSA-N

> <FORMULA>
C26H25F7N4O3

> <MOLECULAR_WEIGHT>
574.5

> <EXACT_MASS>
574.181487822

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
50.50883516302781

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-N-[(3S)-5-(3-fluorophenyl)-9-methyl-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
4.949814714

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.944898610696434

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.362311821718041

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1901596218606575

> <JCHEM_POLAR_SURFACE_AREA>
113.64999999999999

> <JCHEM_REFRACTIVITY>
131.28360000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-N-[(3S)-5-(3-fluorophenyl)-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)succinamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13126

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
BMS-986115

$$$$