Mrv0541 02231215562D          

 43 46  0  0  0  0            999 V2000
    3.0828   -2.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828   -3.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154   -3.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307   -3.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0176   -4.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330   -3.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615   -2.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801   -4.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703   -4.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4953   -4.5114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7502   -3.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5349   -3.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7064   -2.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544   -2.0518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5669   -1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313   -0.5837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3738   -1.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9869   -0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4601   -2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745   -2.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745   -3.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854   -5.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209   -5.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279   -6.1041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4141   -6.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1286   -7.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1286   -8.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961   -8.6470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -9.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260  -10.0990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161   -9.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2312  -10.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667  -10.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612   -8.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6766   -8.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6605   -7.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889   -8.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084   -6.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880   -6.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030   -6.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174   -6.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530   -6.9057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024   -5.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  9 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  4  0  0  0  0
 24 25  4  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 31 34  2  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 25 36  4  0  0  0  0
 36 37  1  0  0  0  0
 36 38  4  0  0  0  0
 23 38  4  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>
DB02073

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(C=C)\C(NC1=O)=C\C1=N\C(=C/c2nc(\C=C3\NC(=O)C(C=C)=C3C)c(C)c2CCC(O)=O)\C(CCC(O)=O)=C1C

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
63.38187740535152

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
581.240009808

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H33N4O6

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
0.08372341351559104

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MASS>
581.6383

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.276372866248216

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6468123465934075

> <JCHEM_PKA_STRONGEST_BASIC>
6.042492110296713

> <JCHEM_POLAR_SURFACE_AREA>
158.04999999999998

> <JCHEM_REFRACTIVITY>
167.44720000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02073

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Biliverdine Ix Alpha

$$$$