Mrv0541 02231217382D          

 43 46  0  0  0  0            999 V2000
   -3.3370    2.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0515    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0515    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3840    0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994    1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390    0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1541   -0.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4640    0.2147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7189    0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5035    1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6751    2.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4287    2.3968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3425    3.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9556    3.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7402    3.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9952    2.7297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8202    2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3051    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9695    1.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1626    1.1371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0763    0.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3619   -0.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8300   -0.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0015   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3820    0.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2025    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6874    1.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0751    3.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8597    3.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0313    4.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8159    4.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4290    4.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9874    5.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4077    3.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4077    4.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5355    3.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2000    4.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1230    2.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3026    2.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8176    3.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9972    3.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6616    2.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122    3.8367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  4  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 28 34  4  0  0  0  0
 15 34  4  0  0  0  0
 34 35  1  0  0  0  0
 13 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 11 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04363

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=C(C)C(=O)N\C1=C\C1=N\C(=C/c2nc(\C=C3/NC(=O)C(C)=C3CC)c(CCC(O)=O)c2C)\C(C)=C1CCC(O)=O

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
64.21917742946256

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
585.271309936

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H37N4O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2Z)-2-{[4-(2-carboxyethyl)-5-{[(2Z)-3-ethyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-3-methylpyrrol-2-yl]methylidene}-5-{[(2E)-3-ethyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-3-methyl-2H-pyrrol-4-yl]propanoic acid

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
0.6209474320559719

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MASS>
585.6701

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.204360476137963

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4534162758115845

> <JCHEM_PKA_STRONGEST_BASIC>
6.008810559345948

> <JCHEM_POLAR_SURFACE_AREA>
158.04999999999998

> <JCHEM_REFRACTIVITY>
167.35900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mesobiliverdin iv α

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04363

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mesobiliverdin Iv Alpha

$$$$