Mrv1652304202022172D          

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   -0.7846   -2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1195   -2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041   -2.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -2.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207    0.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0459    2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264    0.6893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2469    0.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824    1.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062    1.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646   -1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -1.4462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195   -2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042   -2.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -2.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -3.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -3.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -5.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -4.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809   -5.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    0.6893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2469    0.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8744    1.3024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0460    2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8306    2.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    0.1464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    0.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063    1.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1665   -3.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4520   -5.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139   -0.0251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8389   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139   -0.0251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 35  1  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  6  2  2  0  0  0  0
  3  2  1  0  0  0  0
  2 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6 37  1  0  0  0  0
 14  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  7  1  0  0  0  0
 42 35  1  0  0  0  0
  8 42  1  0  0  0  0
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  9 11  1  0  0  0  0
  9 10  1  1  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
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 17 15  1  0  0  0  0
 20 15  2  0  0  0  0
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 18 16  2  0  0  0  0
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 44 32  1  0  0  0  0
 27 44  1  0  0  0  0
 36 44  1  0  0  0  0
 29 27  1  0  0  0  0
 27 28  1  1  0  0  0
 29 33  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
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 33 34  2  0  0  0  0
 37 38  1  0  0  0  0
 38 40  1  0  0  0  0
 40 39  2  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  6  0  0  0
 44 45  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB112384

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]1(CC2=C(C)C(CCC(O)=O)=C(CC3=C(CCC(O)=O)C(C)=C(C[C@]4([H])NC(=O)[C@H](C)[C@H]4CC)N3)N2)NC(=O)[C@H](CC)[C@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C33H48N4O6/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/h16,19-21,26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/t16-,19-,20-,21-,26+,27+/m1/s1

> <INCHI_KEY>
VKGRRZVYCXLHII-OLFWPHQKSA-N

> <FORMULA>
C33H48N4O6

> <MOLECULAR_WEIGHT>
596.769

> <EXACT_MASS>
596.357385282

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
68.39767606637673

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-{[3-(2-carboxyethyl)-5-{[(2S,3R,4R)-4-ethyl-3-methyl-5-oxopyrrolidin-2-yl]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2S,3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-yl]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.9994254876666675

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.649226694644768

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.046446349310869

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8877558453654916

> <JCHEM_POLAR_SURFACE_AREA>
164.38

> <JCHEM_REFRACTIVITY>
164.97719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-stercobilinogen

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB112384

> <GENERIC_NAME>
Stercobilinogen

$$$$