PNC
  Mrv0541 02241214042D          

 23 23  0  0  0  0            999 V2000
   -2.4602    0.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4602   -0.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747   -1.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8892   -0.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8892    0.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747    0.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457    0.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977    0.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121    0.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266    0.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411    0.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    0.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168    0.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6036   -1.1692    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2556    0.0683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313    0.0683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168    1.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3181   -0.7567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6036   -1.9942    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5411    1.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3990    0.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845   -0.7567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 22  2  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
M  CHG  2  15   1  20  -1
M  END
> <DRUGBANK_ID>
DB08410

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PARA-NITROBENZYL GLUTARYL GLYCINIC ACID

> <CHEMICAL_FORMULA>
C14H17N3O6

> <MOLECULAR_WEIGHT>
323.3013

> <EXACT_MASS>
323.111735291

> <IUPAC_NAME>
2-(4-{[(4-nitrophenyl)methyl]carbamoyl}butanamido)acetic acid

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O6/c18-12(2-1-3-13(19)16-9-14(20)21)15-8-10-4-6-11(7-5-10)17(22)23/h4-7H,1-3,8-9H2,(H,15,18)(H,16,19)(H,20,21)

> <INCHI_KEY>
InChIKey=UCFVFUIGNWHAJJ-UHFFFAOYSA-N

> <SMILES>
OC(=O)CNC(=O)CCCC(=O)NCC1=CC=C(C=C1)[N+]([O-])=O

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_ACIDIC_PKA>
3.65

> <JCHEM_BASIC_PKA>
-0.7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.022

> <ALOGPS_LOGS>
-3.6

> <JCHEM_POLARIZABILITY>
31.48

> <JCHEM_POLAR_SURFACE_AREA>
141.32

> <JCHEM_REFRACTIVITY>
79.6

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <ALOGPS_SOLUBILITY>
8.18e-02 g/l

$$$$