BTO
  Mrv0541 02241213282D          

 20 21  0  0  0  0            999 V2000
   -3.8900   -0.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3749   -0.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0394   -1.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189   -1.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7340   -0.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0695   -0.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5243   -2.1490    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.3448   -2.0628    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.1887   -2.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9135   -0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3615   -0.3735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -0.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -0.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   -0.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646   -0.2966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.5341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940   -1.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010   -1.7011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5 10  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 20  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  2   7   1   8  -1
M  END
> <DATABASE_ID>
DB07498

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCCC1=NC(=NO1)C1=CC(=CC=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H11N3O5/c16-11(17)6-2-5-10-13-12(14-20-10)8-3-1-4-9(7-8)15(18)19/h1,3-4,7H,2,5-6H2,(H,16,17)

> <INCHI_KEY>
LQQYZJRCWBRIMW-UHFFFAOYSA-N

> <FORMULA>
C12H11N3O5

> <MOLECULAR_WEIGHT>
277.2328

> <EXACT_MASS>
277.069870477

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9989370016501271

> <JCHEM_AVERAGE_POLARIZABILITY>
26.829474485130845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.5308650823333334

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.026994638210494

> <JCHEM_PKA_STRONGEST_BASIC>
-2.570189474775703

> <JCHEM_POLAR_SURFACE_AREA>
119.36

> <JCHEM_REFRACTIVITY>
78.3407

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07498

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID

$$$$