Mrv1652305221920522D          

 43 46  0  0  0  0            999 V2000
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    6.7387    1.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    0.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5949   -1.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3965   -6.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6042   -5.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7068   -4.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4531    1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4073   -3.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6016   -6.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6929   -3.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9372   -6.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3506   -1.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9511   -4.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0470   -4.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1206   -0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2080   -2.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9116   -5.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7837   -5.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3712   -4.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1218   -3.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0866   -5.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0150   -2.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1665   -4.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4780   -5.8071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6318   -7.4765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4032   -6.9496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0011    0.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  2  2  0  0  0  0
 11  9  1  0  0  0  0
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 43 33  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022366

> <DATABASE_NAME>
foodb

> <SMILES>
CC1=C(C=C)C(NC1=O)=CC1=C(C)C(CCC(O)=O)=C(N1)C=C1NC(=CC2=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/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)

> <INCHI_KEY>
RCNSAJSGRJSBKK-UHFFFAOYSA-N

> <FORMULA>
C33H34N4O6

> <MOLECULAR_WEIGHT>
582.6463

> <EXACT_MASS>
582.24783484

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
64.98257585326127

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.1673745623333334

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.567839244553541

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.959439853180079

> <JCHEM_PKA_STRONGEST_BASIC>
0.43688885853084913

> <JCHEM_POLAR_SURFACE_AREA>
160.95000000000002

> <JCHEM_REFRACTIVITY>
169.1551000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022366

> <GENERIC_NAME>
Biliverdin

$$$$