Mrv0541 08291310122D          

 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
   12.6428  -19.4472    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
 23 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01065

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
OPMJHASCCIGLJS-GOEBONIOSA-N

> <FORMULA>
C19H24N4O4

> <MOLECULAR_WEIGHT>
372.4183

> <EXACT_MASS>
372.179755276

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.8340450330301037e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
38.389215450329985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
0.031003878333333623

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.029433311765631

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.561911528814424

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5858429953632733

> <JCHEM_POLAR_SURFACE_AREA>
124.44000000000001

> <JCHEM_REFRACTIVITY>
98.09470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01065

> <NAME>
Bortezomib metabolite M5

> <UNII>
C2Y2PL9PK6

$$$$