4814
  Mrv0541 02231217562D          

 22 22  0  0  0  0            999 V2000
    3.0791    0.5693    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.9058    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.5693    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6318    0.0000 C   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
  6 22  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  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
 14 15  2  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
M  END
> <DATABASE_ID>
DB04814

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB04814

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Bunamiodyl

> <SYNONYMS>
2-(3-Butyramido-3,4,6-triiodophenylmethylene)butyric acid; Bunamiodilo; Bunamiodyl; Bunamiodylum

$$$$