Mrv1909 11061920493D          

 46 49  0  0  0  0            999 V2000
    0.4956   -1.6242    0.9915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2220   -1.4565    0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3661   -0.7640    0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753   -2.0222    0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776   -1.6002    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066   -2.9349    0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255   -1.9586    0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982   -0.1274    0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895    0.6721    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033    0.8720    0.2531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374    1.6799    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669    1.3924    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366    2.0214    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9874    1.4499    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7554    2.9101   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036    2.1143    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379    1.6914   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280    0.8541   -0.1200 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466    0.6791   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5191    2.0433   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810    1.4143   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    2.9446   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988    1.5066   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9921   -0.1109   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129   -0.7590   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -0.7119   -0.7845 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4554   -1.4743   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506   -1.5940   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024   -2.0296   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718   -1.9352   -0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749   -2.9446   -0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2199   -1.6561   -1.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313   -1.9758    1.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491    1.3345   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696    1.3920   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7200    1.3089   -1.2068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6023    1.5130    0.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559    1.4783    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2737    1.5705    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7200    1.5637    1.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078    1.6506   -0.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426   -1.9489   -1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067   -0.1978    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864    0.4564   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898   -0.2148   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3 44  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
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 13 14  2  0  0  0  0
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 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 30  1  0  0  0  0
 28 33  2  0  0  0  0
 29 30  2  0  0  0  0
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 30 32  1  0  0  0  0
 31 43  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
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 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04363

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C(=O)C(C)=C(CC)\C1=C\C1=N\C(=C/C2=C(C)C(CCC(O)=O)=C(\C=C3/N([H])C(=O)C(C)=C3CC)N2[H])\C(C)=C1CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H38N4O6/c1-7-20-18(5)32(42)36-26(20)14-28-22(9-11-30(38)39)16(3)24(34-28)13-25-17(4)23(10-12-31(40)41)29(35-25)15-27-21(8-2)19(6)33(43)37-27/h13-15,34H,7-12H2,1-6H3,(H,36,42)(H,37,43)(H,38,39)(H,40,41)/b25-13-,26-14-,27-15-

> <INCHI_KEY>
OJKQMHYPQBCGFM-BMHFDQIVSA-N

> <FORMULA>
C33H38N4O6

> <MOLECULAR_WEIGHT>
586.678

> <EXACT_MASS>
586.279134968

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
65.89426642089694

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <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-methyl-1H-pyrrol-2-yl]methylidene}-5-{[(2Z)-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>
1.090428283209384

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.361714007453256

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.766697323755777

> <JCHEM_PKA_STRONGEST_BASIC>
5.876243449285488

> <JCHEM_POLAR_SURFACE_AREA>
160.95

> <JCHEM_REFRACTIVITY>
169.26690000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-carbamoyl-1-[(2R,3R,4S,5R)-5-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04363

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02129

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mesobiliverdin IV alpha

$$$$