Mrv0541 08291312472D          

 27 28  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
   10.4993  -19.0347    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
 22 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01082

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N4O4/c1-12(2)16(24)19(27)23-17(25)14(10-13-6-4-3-5-7-13)22-18(26)15-11-20-8-9-21-15/h3-9,11-12,14,16,19,24,27H,10H2,1-2H3,(H,22,26)(H,23,25)/t14-,16?,19+/m0/s1

> <INCHI_KEY>
IVVZGLULYNUZDU-BZELLKQSSA-N

> <FORMULA>
C19H24N4O4

> <MOLECULAR_WEIGHT>
372.4183

> <EXACT_MASS>
372.179755276

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.0144756722956445e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
38.62327125860231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
0.36761931033333406

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.177252936044692

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.365871084065713

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5858430017623867

> <JCHEM_POLAR_SURFACE_AREA>
124.44000000000001

> <JCHEM_REFRACTIVITY>
98.00030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01082

> <NAME>
Bortezomib metabolite M25

$$$$