Mrv0541 08291310192D          

 21 22  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
    8.3550  -16.1458    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
 12 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01068

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N4O3/c15-13(20)11(12(19)9-4-2-1-3-5-9)18-14(21)10-8-16-6-7-17-10/h1-8,11-12,19H,(H2,15,20)(H,18,21)/t11-,12?/m0/s1

> <INCHI_KEY>
ASDAHTNZOSVDNQ-PXYINDEMSA-N

> <FORMULA>
C14H14N4O3

> <MOLECULAR_WEIGHT>
286.286

> <EXACT_MASS>
286.106590334

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.905472054561616e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
28.143455998249024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-1.0247971946666663

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.46186227698912

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.193716970631055

> <JCHEM_PKA_STRONGEST_BASIC>
-0.587614932704653

> <JCHEM_POLAR_SURFACE_AREA>
118.2

> <JCHEM_REFRACTIVITY>
73.5745

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01068

> <NAME>
Bortezomib metabolite M33

$$$$