Mrv0541 02231219312D          

 42 46  0  0  0  0            999 V2000
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   23.0240  -16.1828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7778  -12.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1748  -15.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0546  -10.9187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2671   -9.7889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5337  -10.9187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2948  -12.0484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2198  -11.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8660  -14.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4603  -11.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1968  -14.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1316  -10.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1550   -7.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3707  -10.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8082   -7.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4580   -9.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3285  -13.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0737  -11.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3653   -7.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8785  -11.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3549  -15.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8016  -11.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7078  -13.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8016  -10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8818  -13.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0295  -11.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9564  -12.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0019  -10.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6333  -12.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9564   -9.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5864  -11.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5864  -10.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6057   -9.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7881  -10.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6802   -8.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7881  -11.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8543   -8.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7823  -12.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8350  -12.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8073   -9.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 31  1  0  0  0  0
  6 34  1  0  0  0  0
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  7 29  2  0  0  0  0
  8 28  2  0  0  0  0
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  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
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 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
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 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
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 20 38  1  0  0  0  0
 23 25  2  0  0  0  0
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 24 28  1  0  0  0  0
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 26 30  1  0  0  0  0
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 28 39  1  0  0  0  0
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 30 41  2  0  0  0  0
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 31 40  2  0  0  0  0
 32 37  2  0  0  0  0
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 33 35  2  0  0  0  0
 33 42  1  0  0  0  0
 34 38  1  0  0  0  0
 34 42  2  0  0  0  0
 35 37  1  0  0  0  0
 36 38  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022986

> <DATABASE_NAME>
foodb

> <SMILES>
CCC1=C(C)/C2=C/C3=C(CC)C(C)=C(N3)\C=C3/N=C(/C=C4\N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)C(CCC(O)=O)=C3C

> <INCHI_IDENTIFIER>
InChI=1S/C34H38N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h13-16,35-36H,7-12H2,1-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <INCHI_KEY>
NCAJWYASAWUEBY-UJJXFSCMSA-N

> <FORMULA>
C34H38N4O4

> <MOLECULAR_WEIGHT>
566.6899

> <EXACT_MASS>
566.289305724

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
67.28372990623548

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[20-(2-carboxyethyl)-10,15-diethyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
7.291282615229872

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9950740535624583

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5308297471967887

> <JCHEM_PKA_STRONGEST_BASIC>
4.949437844306658

> <JCHEM_POLAR_SURFACE_AREA>
131.95999999999998

> <JCHEM_REFRACTIVITY>
163.72299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
MPIX

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022986

> <GENERIC_NAME>
Mesoporphyrin IX

$$$$