Mrv0541 05041402202D          

 35 39  0  0  1  0            999 V2000
    3.4990    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392    2.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977    1.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4239    2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823    0.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415    2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261    1.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954    1.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3800    1.0552    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700    0.1639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415    0.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    2.7604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 17  4  2  0  0  0  0
 17  5  1  0  0  0  0
 17 14  1  0  0  0  0
 18  6  2  0  0  0  0
 18  7  1  0  0  0  0
 18 15  1  0  0  0  0
 19  8  2  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  1  0  0  0
 23 16  2  0  0  0  0
 23 19  1  0  0  0  0
 24 22  1  0  0  0  0
 26 15  1  1  0  0  0
 26 25  1  0  0  0  0
 27 20  1  0  0  0  0
 28 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  2  0  0  0  0
 29 26  1  0  0  0  0
 30 16  1  0  0  0  0
 30 24  1  0  0  0  0
 30 25  1  0  0  0  0
 31 21  1  0  0  0  0
 32 25  2  0  0  0  0
 26 34  1  6  0  0  0
 34 33  1  0  0  0  0
 22 35  1  6  0  0  0
M  END
> <DATABASE_ID>
DB04146

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CC2=CC=CC=C2)NC(=CN2C(=O)[C@](CC3=CC=C(I)C=C3)(OO)N=C12)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H22IN3O4/c27-20-10-6-18(7-11-20)15-26(34-33)25(32)30-16-23(19-8-12-21(31)13-9-19)28-22(24(30)29-26)14-17-4-2-1-3-5-17/h1-13,16,22,28,31,33H,14-15H2/t22-,26+/m1/s1

> <INCHI_KEY>
VKJBKKSOPAEBAT-GJZUVCINSA-N

> <FORMULA>
C26H22IN3O4

> <MOLECULAR_WEIGHT>
567.3751

> <EXACT_MASS>
567.065499627

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0031847529992064154

> <JCHEM_AVERAGE_POLARIZABILITY>
52.83472946133175

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,8R)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[(4-iodophenyl)methyl]-2H,3H,7H,8H-imidazo[1,2-a]pyrazin-3-one

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
5.229357082666667

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.5701312196201

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.499267451787173

> <JCHEM_PKA_STRONGEST_BASIC>
-3.282149553904243

> <JCHEM_POLAR_SURFACE_AREA>
94.39000000000001

> <JCHEM_REFRACTIVITY>
137.12140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04146

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01086

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
I-Coeleneterazine

$$$$