Mrv0541 08291310042D          

 20 21  0  0  0  0            999 V2000
    6.9263  -17.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9263  -18.6206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118  -17.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118  -19.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4973  -17.7957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4973  -18.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6407  -17.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3550  -17.7957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6407  -16.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0695  -17.3831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7839  -17.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0695  -16.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7839  -16.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7839  -15.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4983  -16.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984  -14.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2128  -16.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2128  -15.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7839  -18.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4983  -17.3831    0.0000 N   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
M  END
> <DATABASE_ID>
DBMET01063

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N4O2/c15-13(19)11(8-10-4-2-1-3-5-10)18-14(20)12-9-16-6-7-17-12/h1-7,9,11H,8H2,(H2,15,19)(H,18,20)/t11-/m0/s1

> <INCHI_KEY>
KTQJEBWLYWKXRA-NSHDSACASA-N

> <FORMULA>
C14H14N4O2

> <MOLECULAR_WEIGHT>
270.2866

> <EXACT_MASS>
270.111675712

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.039223364717852e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
26.590658985989506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-phenyl-2-[(pyrazin-2-yl)formamido]propanamide

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-0.10580104766666679

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.339972291985498

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.55850217145414

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5857954113795487

> <JCHEM_POLAR_SURFACE_AREA>
97.97

> <JCHEM_REFRACTIVITY>
72.367

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01063

> <NAME>
Bortezomib metabolite M3

> <UNII>
N46QC2PY7V

$$$$