11660398
  -OEChem-10051722573D

 31 32  0     1  0  0  0  0  0999 V2000
    5.6366   -1.2577   -1.0955 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4443   -1.4668   -0.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932   -1.1198    1.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9379    0.9880    0.0404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620    2.2107   -1.6155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    0.5316    1.1346 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2900    0.1122    0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530    1.5526    2.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927    0.4045   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6959    2.0561   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4563   -1.1620    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698    0.9938    0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363    1.1848   -1.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024   -1.5548   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158    0.6010    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951   -0.7507    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7821   -0.6732   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997   -2.6502   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827   -0.3709    1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878    2.5452    1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878    1.2142    3.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700    1.6716    2.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707    2.6967   -0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236   -1.8587    0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726    1.9960    1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402    1.0665   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098   -2.5520   -0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4433    1.3043    0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6432   -3.0942   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136   -2.3967    0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3608   -3.3706    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13021

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)C1=CN=CN1[C@H](C)C1=CC=C(I)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H13IN2O2/c1-9(10-3-5-11(14)6-4-10)16-8-15-7-12(16)13(17)18-2/h3-9H,1-2H3/t9-/m1/s1

> <INCHI_KEY>
KECBLXVYTIVCTG-SECBINFHSA-N

> <FORMULA>
C13H13IN2O2

> <MOLECULAR_WEIGHT>
356.163

> <EXACT_MASS>
356.00217

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
29.318809940568975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 1-[(1R)-1-(4-iodophenyl)ethyl]-1H-imidazole-5-carboxylate

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
3.071922566666667

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.5472075862342525

> <JCHEM_POLAR_SURFACE_AREA>
44.120000000000005

> <JCHEM_REFRACTIVITY>
78.2062

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-[(1R)-1-(4-iodophenyl)ethyl]imidazole-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$