107641
  -OEChem-10051722483D

 39 41  0     1  0  0  0  0  0999 V2000
    1.8305   -1.9502   -0.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2070   -0.5939    0.9802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2133   -1.4718    1.6030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4544    0.2067    0.0702 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3141    1.2906    0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    0.7455    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2183    0.4073    0.0372 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0655    0.2556    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -0.5306   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279    0.3545    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089   -0.8879   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8780    0.2648   -1.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    1.3903    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734   -0.8293   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945    1.4394    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674   -0.7801   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    1.3287    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7487   -1.2723   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8488   -0.6501    0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4586    1.3723   -2.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    0.6004    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9870   -0.6899   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1179    1.4733    1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529    2.1868   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383    1.3710    0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6373   -0.7089   -1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9705    0.2993   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656    2.2554    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2590   -1.7482   -0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    2.3311    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6223   -1.6350   -0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9734    2.3235    1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6847   -2.2664   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0406    1.0355    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9006   -1.2373   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5899   -1.2787    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 19  1  0  0  0  0
  2 39  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
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  8 13  2  0  0  0  0
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 18 33  1  0  0  0  0
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 22 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12545

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AYDXAULLCROVIT-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$