11292191
  -OEChem-10051722373D

 43 45  0     0  0  0  0  0  0999 V2000
    6.3768    0.7763    1.5964 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1597   -0.7292   -1.5840 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9254    4.9663    0.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9544    3.2534   -1.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651   -4.7105    0.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475    1.7492    0.2593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267   -2.8809   -0.4231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200    0.5853    0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050   -0.4630   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351    1.4736   -0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815    0.1125   -0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839   -1.7791    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602    3.0729    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945    0.3822    1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7733    2.5480   -0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -1.9974    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5502   -0.9318    1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724    3.7311   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468   -0.3003   -0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3897   -4.2315   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574   -0.6481    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    0.3761   -1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118   -5.1157   -1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137   -0.3140    1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8298    0.7100   -0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.3648    0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7688    3.6884    0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753    2.9851    1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6456    1.2032    1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699    2.8284   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3584    2.2416   -1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250    3.4428   -1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003   -2.9676    1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4605   -1.1222    1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -2.6654   -0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643   -1.1821    1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    0.6525   -2.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922   -4.9802   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026   -6.1637   -0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080   -4.8597   -2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208    5.4230   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9940   -0.5903    2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6292    1.2393   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 18  1  0  0  0  0
  3 41  1  0  0  0  0
  4 18  2  0  0  0  0
  5 20  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 36  1  0  0  0  0
 22 25  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11946

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)NC1=C2C(=CC=C1)N(CC(O)=O)C(C)=C2SC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17ClN2O3S/c1-11-19(26-14-8-6-13(20)7-9-14)18-15(21-12(2)23)4-3-5-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)

> <INCHI_KEY>
JWYIGNODXSRKGP-UHFFFAOYSA-N

> <FORMULA>
C19H17ClN2O3S

> <MOLECULAR_WEIGHT>
388.87

> <EXACT_MASS>
388.0648413

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
39.51572025880649

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3-[(4-chlorophenyl)sulfanyl]-4-acetamido-2-methyl-1H-indol-1-yl}acetic acid

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
4.003733013333333

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.232398820051849

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.846674287128975

> <JCHEM_PKA_STRONGEST_BASIC>
-4.445095924886258

> <JCHEM_POLAR_SURFACE_AREA>
71.33000000000001

> <JCHEM_REFRACTIVITY>
105.62740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3-[(4-chlorophenyl)sulfanyl]-4-acetamido-2-methylindol-1-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$