Mrv0541 05041402202D          

 38 43  0  0  1  0            999 V2000
    2.2416    5.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271    5.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416    4.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8090    1.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1959    0.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126    5.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271    4.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6374    2.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4112    1.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    3.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6813    3.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271    0.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416    2.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416    0.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561    1.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4551    2.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982    4.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989    3.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982    1.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126    4.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2836    2.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8528    2.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271    1.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397    1.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561    0.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982    3.4090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8126    2.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163    2.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009    1.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858    2.5840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8126    2.9965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009    3.2515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163    2.1715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705    0.5215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559    1.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274    1.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989    2.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163    3.8215    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
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 11 10  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 20  6  2  0  0  0  0
 20  7  1  0  0  0  0
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 25 15  1  0  0  0  0
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 33 28  1  0  0  0  0
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 26 38  1  1  0  0  0
M  END
> <DATABASE_ID>
DB04118

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC2=CC=CC=C2)NC(=CN2C(=O)[C@](CC3=CC4=CC=CC=C4C=C3)(OO)N=C12)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H25N3O4/c34-25-14-12-23(13-15-25)27-19-33-28(26(31-27)17-20-6-2-1-3-7-20)32-30(37-36,29(33)35)18-21-10-11-22-8-4-5-9-24(22)16-21/h1-16,19,26,31,34,36H,17-18H2/t26-,30-/m0/s1

> <INCHI_KEY>
OMOBIXPIGAIKCC-YZNIXAGQSA-N

> <FORMULA>
C30H25N3O4

> <MOLECULAR_WEIGHT>
491.5372

> <EXACT_MASS>
491.184506303

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003184752878114319

> <JCHEM_AVERAGE_POLARIZABILITY>
52.966479445170144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
5.289889361

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.570131208065494

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.4992674516756

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7570519135081555

> <JCHEM_POLAR_SURFACE_AREA>
94.39000000000001

> <JCHEM_REFRACTIVITY>
140.2091

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04118

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01087

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Coeleneterazine

$$$$