Mrv1572004221607022D          

 22 24  0  0  0  0            999 V2000
   -3.8837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  2  0  0  0  0
 13 11  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  2  1  0  0  0  0
 15 12  1  0  0  0  0
 16  6  2  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 11  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20 17  2  0  0  0  0
 21 18  2  0  0  0  0
 22 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12545

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(C(O)=O)C1=CC=C(C=C1)N1CC2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H17NO3/c1-2-15(18(21)22)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)17(19)20/h3-10,15H,2,11H2,1H3,(H,21,22)

> <INCHI_KEY>
AYDXAULLCROVIT-UHFFFAOYSA-N

> <FORMULA>
C18H17NO3

> <MOLECULAR_WEIGHT>
295.338

> <EXACT_MASS>
295.120843411

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
32.14378253313398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)phenyl]butanoic acid

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.3057272243333333

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.362774150932516

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.825139950625211

> <JCHEM_PKA_STRONGEST_BASIC>
-3.473020297954665

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
83.7451

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ibustrin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12545

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Indobufen

> <SYNONYMS>
Indobufen

$$$$