5611
  -OEChem-10051722093D

 40 40  0     1  0  0  0  0  0999 V2000
   -0.4552   -1.9682    1.6214 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966    2.6318    0.1645 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5787    3.3879   -0.4520 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.1038    0.3011   -1.8618 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -0.1457   -0.6761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9167   -0.6331   -1.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287    0.3206    0.6673 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898   -1.1736    0.0186 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3373   -0.3447    1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6889   -2.3791    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554    0.5146    0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352    0.0111    0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819   -0.2946   -0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917   -3.2201   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    1.8077    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200    0.8128    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929    2.6095   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060    2.1119    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6576   -0.7186    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729   -0.3592   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5279   -1.4640   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9025   -1.8081   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0804   -1.5613   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881   -0.9939    2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    0.2532    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955   -2.0427    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0297   -3.0181    1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5189   -3.5473   -1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620   -4.1148   -0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0608   -2.6807   -1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601    3.6228   -0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9144    0.3512    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1559    0.2109    0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5289   -1.3341    1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6489   -0.8545   -1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0244   -2.3876   -1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904    0.8586   -2.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8171   -2.4493    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4938   -2.3399   -0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4469   -0.9019    0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 13  1  0  0  0  0
  4 37  1  0  0  0  0
  5 13  2  0  0  0  0
  6 20  2  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09340

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H18I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22)

> <INCHI_KEY>
YMOXVLQZFAUUKI-UHFFFAOYSA-N

> <FORMULA>
C15H18I3NO3

> <MOLECULAR_WEIGHT>
641.026

> <EXACT_MASS>
640.84208

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
44.91334099214663

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
6.212766027999999

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.144780514289431

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5167133593321407

> <JCHEM_PKA_STRONGEST_BASIC>
-3.947301579645601

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
115.32050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tyropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$