IMM
  Mrv0541 02241213462D          

 25 27  0  0  0  0            999 V2000
    0.0569   -0.3134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4280    0.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0569    1.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415    0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560    1.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2704    0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2704   -0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560   -0.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415   -0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981   -1.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600   -2.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669   -2.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190   -1.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640   -0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5571   -0.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2530    0.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981    1.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050    1.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6994    0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540   -1.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849    1.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5571    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600    2.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -1.7841    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 21  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 18 19  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07983

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C2N(C(=O)C3=CC=C(I)C=C3)C(C)=C(CC(O)=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16INO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)

> <INCHI_KEY>
CXBFZYKAVCAPSV-UHFFFAOYSA-N

> <FORMULA>
C19H16INO4

> <MOLECULAR_WEIGHT>
449.2391

> <EXACT_MASS>
449.012401425

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9993299400989922

> <JCHEM_AVERAGE_POLARIZABILITY>
40.053197376295856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[1-(4-iodobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
3.854574181666667

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8264047571576096

> <JCHEM_PKA_STRONGEST_BASIC>
-2.935882545150483

> <JCHEM_POLAR_SURFACE_AREA>
68.53

> <JCHEM_REFRACTIVITY>
103.36829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07983

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(4-IODOBENZOYL)-5-METHOXY-2-METHYL INDOLE-3-ACETIC ACID

$$$$