Mrv0541 08291310072D          

 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 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
M  END
> <DATABASE_ID>
DBMET01064

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H13N3O3/c18-13(12-9-15-6-7-16-12)17-11(14(19)20)8-10-4-2-1-3-5-10/h1-7,9,11H,8H2,(H,17,18)(H,19,20)/t11-/m0/s1

> <INCHI_KEY>
DWYZPDHMMZGQAP-NSHDSACASA-N

> <FORMULA>
C14H13N3O3

> <MOLECULAR_WEIGHT>
271.2713

> <EXACT_MASS>
271.095691297

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998376111182643

> <JCHEM_AVERAGE_POLARIZABILITY>
26.129442308552143

> <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]propanoic acid

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.7011415659999997

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.699142894599674

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.210790270366959

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5868213111577959

> <JCHEM_POLAR_SURFACE_AREA>
92.18

> <JCHEM_REFRACTIVITY>
70.54480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01064

> <NAME>
Bortezomib metabolite M4

> <UNII>
9R67B83S2T

$$$$