21150398
  -OEChem-11291717573D

 44 46  0     0  0  0  0  0  0999 V2000
    7.1138    0.5016   -2.2153 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1411    2.2536    1.8192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879   -4.7879   -0.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6851    0.4140    0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693    0.4827   -1.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6708    1.1401   -1.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3849    0.5992    0.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926    0.5100    0.9451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1746   -0.0890    0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4129   -1.2346    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011    0.9550    1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352   -0.8507    0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461   -0.0260    1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7589   -2.5714    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9451   -1.7882    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470    2.3538    1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    1.3199    1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447   -3.4967    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -3.1081    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    1.1177    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3378    0.3189   -0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111    1.1649   -1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5885    0.8801    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    0.9743   -1.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7459    0.6895    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    0.7365   -1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4690    0.7345   -1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9229    0.8064   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350   -0.9947    1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9375    0.7160    1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8019   -2.8772    0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9957   -1.5257    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133    2.5585    2.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032    3.0657    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099    2.5660    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550   -3.8356   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690    1.3519   -1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6473    0.8386    1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546   -4.8828   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4068    1.0141   -3.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6875    0.5044    0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1587    1.7111   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3414   -0.0496   -1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6257    1.1946   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  1  0  0  0  0
  3 39  1  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5 21  2  0  0  0  0
  6 28  1  0  0  0  0
  6 44  1  0  0  0  0
  7 28  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  2  0  0  0  0
 14 31  1  0  0  0  0
 15 19  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 27 28  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01880

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(CC(=O)OCC(O)=O)C2=C(C=CC(O)=C2)N1C(=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H16ClNO6/c1-11-15(9-19(26)28-10-18(24)25)16-8-14(23)6-7-17(16)22(11)20(27)12-2-4-13(21)5-3-12/h2-8,23H,9-10H2,1H3,(H,24,25)

> <INCHI_KEY>
MFUVPOXNHFTYBY-UHFFFAOYSA-N

> <FORMULA>
C20H16ClNO6

> <MOLECULAR_WEIGHT>
401.8

> <EXACT_MASS>
401.0666149

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
39.13666078056768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methyl-1H-indol-3-yl]acetyl}oxy)acetic acid

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
3.007657688

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.535040025714988

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2519305399480753

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9337910848437567

> <JCHEM_POLAR_SURFACE_AREA>
105.83000000000001

> <JCHEM_REFRACTIVITY>
101.18199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl}oxy)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$