201
  Mrv0541 02231217462D          

 24 26  0  0  0  0            999 V2000
   -1.7551    1.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407    1.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407    0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551    0.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696    0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696    1.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262    0.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883    0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028    0.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028   -0.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883   -1.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262   -0.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172   -1.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317   -0.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462   -1.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462   -1.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317   -2.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172   -1.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551    2.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841    0.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841   -0.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985    0.5224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696    2.9974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407    2.9974    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 19  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04583

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C1=CC(=CC(=C1)C1=CC=C(C=C1)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H15NO3/c21-19(22)17-10-16(11-18(12-17)20(23)24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,(H2,21,22)(H,23,24)

> <INCHI_KEY>
LAZPCGBRHLARSI-UHFFFAOYSA-N

> <FORMULA>
C20H15NO3

> <MOLECULAR_WEIGHT>
317.338

> <EXACT_MASS>
317.105193351

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9993579236228072

> <JCHEM_AVERAGE_POLARIZABILITY>
34.67109087868452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[1,1'-biphenyl]-4-yl}-5-carbamoylbenzoic acid

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.7759197423333335

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.599550408633172

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8078912252683534

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5127935837318268

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
92.66499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04583

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Carbamoyl-1,1':4',1''-terphenyl-3-carboxylic acid

$$$$