10548468
  -OEChem-10261720133D

 38 40  0     0  0  0  0  0  0999 V2000
   -1.5696   -2.6207    0.8075 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7933   -2.7779   -0.5587 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9072    4.0722   -0.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376    3.4057    0.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0201    0.2035    1.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2311   -0.7060    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975    1.5528   -0.3274 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7506   -0.0816   -0.5732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9940   -0.4287    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1740    0.2072   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012    0.5813    0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869    1.7885   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0019   -1.8273    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3663   -0.4883   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6432    0.4468    0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874   -2.5361    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3503   -1.8749   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0102    3.0988   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4357    0.2418   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8159    0.1225    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1505   -0.2406   -0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9306   -0.4364   -1.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7065   -0.1980    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088   -0.5944   -1.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848   -0.3559    0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8861   -0.5541   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5679    2.2611   -0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2661    0.0376   -0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663    0.5202    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1974   -3.6168    0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3046    0.1621   -1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166   -0.1254   -1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4910   -0.4695   -2.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566   -0.0493    1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4939    4.9619   -0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9220   -0.7479   -2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5301   -0.3234    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6278   -0.8323   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 35  1  0  0  0  0
  4 18  2  0  0  0  0
  5 20  2  0  0  0  0
  6 26  1  0  0  0  0
  6 38  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 33  1  0  0  0  0
 23 25  2  0  0  0  0
 23 34  1  0  0  0  0
 24 26  2  0  0  0  0
 24 36  1  0  0  0  0
 25 26  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01818

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]OC(=O)C1=C(\C([H])=C(/[H])C(=O)N([H])C2=C([H])C([H])=C(O)C([H])=C2[H])C2=C(Cl)C([H])=C(Cl)C([H])=C2N1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H12Cl2N2O4/c19-9-7-13(20)16-12(17(18(25)26)22-14(16)8-9)5-6-15(24)21-10-1-3-11(23)4-2-10/h1-8,22-23H,(H,21,24)(H,25,26)/b6-5+

> <INCHI_KEY>
KAIGNSIVVAINPQ-AATRIKPKSA-N

> <FORMULA>
C18H12Cl2N2O4

> <MOLECULAR_WEIGHT>
391.2

> <EXACT_MASS>
390.0174123

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
38.03611622855164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,6-dichloro-3-[(1E)-2-[(4-hydroxyphenyl)carbamoyl]eth-1-en-1-yl]-1H-indole-2-carboxylic acid

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
4.151258213333334

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.447407633712224

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5904585045073163

> <JCHEM_PKA_STRONGEST_BASIC>
-1.938053932632374

> <JCHEM_POLAR_SURFACE_AREA>
102.41999999999999

> <JCHEM_REFRACTIVITY>
101.14789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6-dichloro-3-[(1E)-2-[(4-hydroxyphenyl)carbamoyl]eth-1-en-1-yl]-1H-indole-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$