IPC
  Mrv0541 02231217052D          

 27 29  0  0  0  0            999 V2000
    0.2903    0.3015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    0.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    1.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192    0.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242    0.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387    0.3015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242    1.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387    2.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242    3.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903    2.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242    4.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903   -0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577   -1.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028   -1.7931    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1222   -1.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772   -1.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423   -0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139    0.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554   -1.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072   -2.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716   -3.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7565   -3.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770   -3.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126   -3.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  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
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03647

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)N(C(=O)C1=CC=C(C)C=C1)C1=C(SC(=C1)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H21NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,25,26)

> <INCHI_KEY>
LRHXIDOGMBZJFN-UHFFFAOYSA-N

> <FORMULA>
C22H21NO3S

> <MOLECULAR_WEIGHT>
379.472

> <EXACT_MASS>
379.124214233

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996383312738532

> <JCHEM_AVERAGE_POLARIZABILITY>
40.770158426899286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-phenyl-3-[N-(propan-2-yl)4-methylbenzamido]thiophene-2-carboxylic acid

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
5.430396788666668

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5584681270216967

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8810117010180756

> <JCHEM_POLAR_SURFACE_AREA>
57.61000000000001

> <JCHEM_REFRACTIVITY>
107.98240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03647

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01914

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[Isopropyl(4-Methylbenzoyl)Amino]-5-Phenylthiophene-2-Carboxylic Acid

$$$$