Mrv1533006041520252D          
 
 43 46  0  0  0  0            999 V2000
   15.8859  -10.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5577  -11.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1728  -10.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1340   -9.7744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2329  -10.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5612  -11.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4597  -10.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745   -9.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0184  -10.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7914  -11.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2565   -9.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3880   -9.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1162  -10.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7914  -11.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3781   -9.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9677   -8.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3307  -10.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0817  -12.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9611   -9.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2191   -7.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1340   -8.3206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0817  -13.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3814   -8.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5474   -7.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0012   -7.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8894   -7.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3686  -13.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7949  -13.5260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300   -7.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2117   -8.3275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5474   -6.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6178   -7.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4140   -6.9255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7983   -7.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3514   -7.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4632   -7.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8017   -6.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9179   -6.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5182   -5.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2768  -12.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2803  -13.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9958  -13.5181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5682  -13.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  2  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  0  0  0  0
 24 31  1  0  0  0  0
 25 32  2  0  0  0  0
 26 33  2  0  0  0  0
 29 34  2  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 34 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
  5  8  2  0  0  0  0
 13 15  1  0  0  0  0
 24 26  1  0  0  0  0
 34 36  1  0  0  0  0
  6 40  1  0  0  0  0
  1  2  2  0  0  0  0
 40 41  1  0  0  0  0
  1  3  1  0  0  0  0
 41 42  2  0  0  0  0
  1  4  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02073

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(C=C)\C(NC1=O)=C\C1=C(C)C(CCC(O)=O)=C(N1)\C=C1/N=C(/C=C2\NC(=O)C(C=C)=C2C)C(C)=C1CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-

> <INCHI_KEY>
QBUVFDKTZJNUPP-BBROENKCSA-N

> <FORMULA>
C33H34N4O6

> <MOLECULAR_WEIGHT>
582.657

> <EXACT_MASS>
582.247834831

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
65.2026589402492

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
0.5727987549162799

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.462128056457107

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8685813741176354

> <JCHEM_PKA_STRONGEST_BASIC>
5.8592066222604196

> <JCHEM_POLAR_SURFACE_AREA>
160.94999999999996

> <JCHEM_REFRACTIVITY>
169.35510000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biliverdine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02073

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00714

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Biliverdine IX Alpha

$$$$