Mrv1652309042000172D          

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    0.7497   -2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0846   -2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692   -2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171   -2.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858    1.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    0.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720    0.2597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110    2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120    0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475    1.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    1.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196   -2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995   -1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745   -1.3329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544   -2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391   -2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870   -2.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870   -3.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014   -3.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870   -5.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014   -4.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9159   -5.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0349   -2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0489    0.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2818    0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093    1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809    2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655    2.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419    0.2597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4412    1.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146   -0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844   -0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1316   -3.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460   -5.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316   -4.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171   -5.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 37  1  1  0  0  0  0
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  1  4  2  0  0  0  0
  6  2  2  0  0  0  0
  3  2  1  0  0  0  0
  2 27  1  0  0  0  0
  4  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6 39  1  0  0  0  0
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  7  9  1  0  0  0  0
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  8 37  2  0  0  0  0
  9  8  1  0  0  0  0
 12  8  1  0  0  0  0
 10 12  2  0  0  0  0
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 21 22  1  0  0  0  0
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 29 28  1  0  0  0  0
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 31 32  1  0  0  0  0
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 35 36  2  0  0  0  0
 39 40  1  0  0  0  0
 40 42  1  0  0  0  0
 42 41  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB004876

> <DATABASE_NAME>
CDB

> <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>
64.76179351109342

> <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>
0.5727987549162802

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.462128056457106

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.868581374117636

> <JCHEM_PKA_STRONGEST_BASIC>
5.8592066222604196

> <JCHEM_POLAR_SURFACE_AREA>
160.95

> <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

> <Cannabis Database ID>
CDB004876

> <GENERIC_NAME>
Biliverdin

$$$$