Mrv0541 05041402202D          

 34 38  0  0  1  0            999 V2000
   -0.2521    4.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646    3.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    4.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126    3.2499    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
    0.6411    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  1  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
    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
   -4.3800    1.0552    0.0000 O   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  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16 13  1  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 17 14  1  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19  9  2  0  0  0  0
 19 10  1  0  0  0  0
 20 11  2  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  6  0  0  0
 22 15  2  0  0  0  0
 22 18  1  0  0  0  0
 23 21  1  0  0  0  0
 25 14  1  1  0  0  0
 25 24  1  0  0  0  0
 26 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  2  0  0  0  0
 27 25  1  0  0  0  0
 28 15  1  0  0  0  0
 28 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31 24  2  0  0  0  0
 25 33  1  6  0  0  0
 33 32  1  0  0  0  0
 21 34  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03960

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC2CCCC2)NC(=CN2C(=O)[C@](CC3=CC=C(O)C=C3)(OO)N=C12)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H27N3O5/c29-19-9-5-17(6-10-19)14-25(33-32)24(31)28-15-22(18-7-11-20(30)12-8-18)26-21(23(28)27-25)13-16-3-1-2-4-16/h5-12,15-16,21,26,29-30,32H,1-4,13-14H2/t21-,25-/m0/s1

> <INCHI_KEY>
XOSFCMOTHZJUQK-OFVILXPXSA-N

> <FORMULA>
C25H27N3O5

> <MOLECULAR_WEIGHT>
449.499

> <EXACT_MASS>
449.195070989

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.007898515058053984

> <JCHEM_AVERAGE_POLARIZABILITY>
48.059097686550814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
4.020042498666666

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.797648078173852

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.199275723601046

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9665931536326156

> <JCHEM_POLAR_SURFACE_AREA>
114.62

> <JCHEM_REFRACTIVITY>
122.19419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03960

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01088

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cp-Coeleneterazine

$$$$