11462174
  -OEChem-10051722363D

 43 46  0     0  0  0  0  0  0999 V2000
    0.2267   -4.4014    0.1315 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1577    2.0022    1.8906 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149    1.6803    2.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373    0.3670   -0.3737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870   -0.2072   -1.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091    0.2554   -1.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671    1.0725   -1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129   -0.9867   -0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413   -0.8939   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871    0.6222   -2.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979    0.8724    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432    2.4621   -1.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852   -2.1901   -0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805   -1.9487    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204    0.8636   -1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121   -3.2534    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408   -3.1323    0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279    2.1339   -0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    1.5459    1.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186   -0.0283   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5110    1.2326    0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6917    2.3152    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0329   -1.1034    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5959    1.3833    1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1116   -0.9539    1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3937    0.2908    1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069    1.4927   -2.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330   -0.2040   -2.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083    1.5805   -0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968    0.0350    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0673    2.4888   -2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779    2.9293   -2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079    3.0918   -0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5658   -2.3160   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333   -1.8655    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304   -3.9707    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942    2.9709   -1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784    3.3062    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323   -2.0890   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8254    2.3534    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7288   -1.8117    1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2310    0.4110    2.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0945    2.4487    2.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 19  1  0  0  0  0
  2 43  1  0  0  0  0
  3 19  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 15  2  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
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  8  9  2  0  0  0  0
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 26 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11900

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(CC2=CC=C3C=CC=CC3=N2)C2=CC(F)=CC=C2N1CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H17FN2O2/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26/h2-10H,11-12H2,1H3,(H,25,26)

> <INCHI_KEY>
FATGTHLOZSXOBC-UHFFFAOYSA-N

> <FORMULA>
C21H17FN2O2

> <MOLECULAR_WEIGHT>
348.377

> <EXACT_MASS>
348.127405958

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.76301808498093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{5-fluoro-2-methyl-3-[(quinolin-2-yl)methyl]-1H-indol-1-yl}acetic acid

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
3.643753616267452

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.445733772622142

> <JCHEM_PKA_STRONGEST_BASIC>
3.8433483064877216

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
96.7266

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$