Mrv0541 08281316042D          

 26 27  0  0  0  0            999 V2000
    6.9269  -17.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9269  -18.6223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2124  -17.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2124  -19.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4978  -17.7973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4978  -18.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6414  -17.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3558  -17.7973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6414  -16.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0703  -17.3847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7848  -17.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0703  -16.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7848  -16.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7848  -15.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4993  -16.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4994  -14.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2138  -16.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2138  -15.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7848  -18.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4993  -17.3847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2138  -17.7973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2138  -18.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9283  -19.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9283  -19.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6427  -18.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9283  -17.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  2  0  0  0  0
 12 13  1  0  0  0  0
 11 19  2  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01061

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C[C@@H](O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N4O3/c1-13(2)10-17(24)23-18(25)15(11-14-6-4-3-5-7-14)22-19(26)16-12-20-8-9-21-16/h3-9,12-13,15,17,24H,10-11H2,1-2H3,(H,22,26)(H,23,25)/t15-,17+/m0/s1

> <INCHI_KEY>
NEIDLJIPMZVISC-DOTOQJQBSA-N

> <FORMULA>
C19H24N4O3

> <MOLECULAR_WEIGHT>
356.4189

> <EXACT_MASS>
356.184840654

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.3000917894330012e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
37.03399955841729

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(1R)-1-hydroxy-3-methylbutyl]-3-phenyl-2-[(pyrazin-2-yl)formamido]propanamide

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
1.1358677213333337

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.096302166009382

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.653059415663893

> <JCHEM_PKA_STRONGEST_BASIC>
-0.585829053466516

> <JCHEM_POLAR_SURFACE_AREA>
104.21000000000001

> <JCHEM_REFRACTIVITY>
96.82619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01061

> <NAME>
Bortezomib metabolite M1

> <UNII>
G2KA73LG6T

$$$$