6436657
  -OEChem-10051720423D

 38 38  0     0  0  0  0  0  0999 V2000
   -0.2314    1.9805   -1.3558 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871   -3.3628    0.1882 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453   -2.9656    0.0832 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9743    0.5997    1.4199 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470    2.2786    0.6556 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7255    1.5379   -1.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741   -0.2418   -0.7172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5702    0.8948   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070   -0.8182   -0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997   -0.6492   -0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4749    1.6273    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532   -0.0648   -0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2536    0.4197    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    0.1327   -0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542    0.8617    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051   -2.1544   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044   -1.9836   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016    1.0264    1.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506   -2.7370    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7800    2.0881   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1836   -0.0421    2.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780    1.5722   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3368    1.5562   -1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0942    0.0180   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7007    0.9712    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9469    2.4976    1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862   -0.1926   -1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7969    0.0678   -1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5083    0.9928    1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8690    2.0203    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289   -3.7792    0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5894    2.7766   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3985    2.6069    0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3498    1.2360   -0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2439   -0.2263    2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317   -0.9799    2.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925    0.2813    3.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6536    2.7526    0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 13  2  0  0  0  0
  5 22  1  0  0  0  0
  5 38  1  0  0  0  0
  6 22  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 20  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 22  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04814

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCC(=O)NC1=C(I)C=C(I)C(\C=C(/CC)C(O)=O)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C15H16I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h6-7H,3-5H2,1-2H3,(H,19,20)(H,21,22)/b8-6+

> <INCHI_KEY>
CWRBDUIQDIHWJZ-SOFGYWHQSA-N

> <FORMULA>
C15H16I3NO3

> <MOLECULAR_WEIGHT>
639.0059

> <EXACT_MASS>
638.826423643

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999923652664938

> <JCHEM_AVERAGE_POLARIZABILITY>
43.50046713757206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-[(3-butanamido-2,4,6-triiodophenyl)methylidene]butanoic acid

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
6.145853728666666

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.12443869465211

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1802276546250927

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9492229658626923

> <JCHEM_POLAR_SURFACE_AREA>
66.39999999999999

> <JCHEM_REFRACTIVITY>
116.19639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$