53N
  Mrv0541 02241213132D          

 19 20  0  0  0  0            999 V2000
   -0.1195    1.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340    0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340   -0.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634   -2.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485    1.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195    1.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5949    2.3588    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5949    3.1838    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3094    1.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666   -0.6011    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -1.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688   -2.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -2.5481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -3.3881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5014   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485    1.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340    2.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 17  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 18 19  1  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
> <DATABASE_ID>
DB07139

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCC1=CC=C(S1)C1=CC(=CC=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H11NO4S/c15-13(16)7-5-11-4-6-12(19-11)9-2-1-3-10(8-9)14(17)18/h1-4,6,8H,5,7H2,(H,15,16)

> <INCHI_KEY>
IHKCOKRMJRDWAL-UHFFFAOYSA-N

> <FORMULA>
C13H11NO4S

> <MOLECULAR_WEIGHT>
277.296

> <EXACT_MASS>
277.040878535

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9976551639452265

> <JCHEM_AVERAGE_POLARIZABILITY>
27.667528505576826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.552359781333333

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.371132028460431

> <JCHEM_POLAR_SURFACE_AREA>
80.44

> <JCHEM_REFRACTIVITY>
70.25130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07139

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid

$$$$