35935
  -OEChem-10061700293D

 31 32  0     1  0  0  0  0  0999 V2000
   -1.1441   -2.2144    1.1306 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1514   -0.2255   -0.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562   -1.2490   -1.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071    0.1500   -0.1079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524   -0.4166   -1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4762    0.6026    0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013    0.2615   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5705    0.5389    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521    0.6879    0.2148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6859   -0.2935   -0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8092    0.2678    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271   -0.7606    0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898    1.4222   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -0.6219    0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961    1.5609   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    0.6529    1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8002   -0.3633   -0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532    0.1581   -2.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808   -1.4654   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161    0.0621    1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874    1.6802    1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326    1.6556   -0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5146   -0.6183   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7509    0.4575    0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822    2.2257   -0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593   -1.4206    1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561    2.4717   -0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0708    1.3622    2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -0.3436    2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6690    0.9226    1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6114   -0.9098   -1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 17  1  0  0  0  0
  2 31  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13722

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C(O)=O)C1=CC(Cl)=C(C=C1)N1CC=CC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14ClNO2/c1-9(13(16)17)10-4-5-12(11(14)8-10)15-6-2-3-7-15/h2-5,8-9H,6-7H2,1H3,(H,16,17)

> <INCHI_KEY>
PIDSZXPFGCURGN-UHFFFAOYSA-N

> <FORMULA>
C13H14ClNO2

> <MOLECULAR_WEIGHT>
251.71

> <EXACT_MASS>
251.0713064

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
25.98458064515544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-chloro-4-(2,5-dihydro-1H-pyrrol-1-yl)phenyl]propanoic acid

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.2217596486666666

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.25073251676274

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2448528942801311

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
69.52310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pirprofen

> <JCHEM_VEBER_RULE>
0

$$$$