3718
  -OEChem-10051721593D

 36 38  0     1  0  0  0  0  0999 V2000
    1.8608    2.2022    0.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4829   -0.2160    0.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5626   -0.9968    1.6025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   -0.0613   -0.0979 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629   -1.3273   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855   -0.9113   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701    0.4633    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465    0.0565   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    1.0187    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281    0.2932   -0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4123    0.4196   -0.3818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7527    1.3091   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9393   -1.0770   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305   -1.6856   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408    1.4271   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274   -0.9589   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6758    1.1196    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7642   -1.0472    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8359    0.3443    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0117   -0.0343   -1.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1301   -0.3377    0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -1.7631   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678   -2.0029    0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6832    1.4749   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347    2.2425    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097   -2.0690   -0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798   -2.7589   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5943    2.4095   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233   -1.8539   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7281    2.1921    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6797   -1.6323    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8056    0.8188    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4984    0.4533   -2.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9256   -1.1183   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0747    0.2213   -1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9233   -0.7113    1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 21  1  0  0  0  0
  2 36  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 17  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08951

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21)

> <INCHI_KEY>
RJMIEHBSYVWVIN-UHFFFAOYSA-N

> <FORMULA>
C17H15NO3

> <MOLECULAR_WEIGHT>
281.3059

> <EXACT_MASS>
281.105193351

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994484338219795

> <JCHEM_AVERAGE_POLARIZABILITY>
30.244359054041514

> <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]propanoic acid

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.8611585593333335

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.36277546363931

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.742178824296505

> <JCHEM_PKA_STRONGEST_BASIC>
-3.473018375498242

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
79.1441

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$