Mrv1652305231920322D          

 44 48  0  0  0  0            999 V2000
    9.7733   -6.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9974   -8.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2121   -6.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7733  -10.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9974   -7.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9879   -8.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2121  -10.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9879   -7.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2121   -9.1837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7733   -7.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7733   -9.1837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2121   -7.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9879   -6.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9974   -6.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4819   -9.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9879  -10.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2250   -8.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927   -6.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6796   -8.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000  -10.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4819   -7.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034   -9.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034   -7.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9974  -10.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6943   -5.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2763   -5.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7530  -11.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2893   -9.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6666   -4.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3774   -4.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298   -4.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1703   -4.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8943   -5.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6666   -9.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6666   -7.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8726   -3.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2059   -3.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 13  1  1  0  0  0  0
 18  1  2  0  0  0  0
 17  2  2  0  0  0  0
  9  2  1  0  0  0  0
 15  2  1  0  0  0  0
 18  3  1  0  0  0  0
 12  3  1  0  0  0  0
 14  3  2  0  0  0  0
 11  4  1  0  0  0  0
 20  4  2  0  0  0  0
 16  4  1  0  0  0  0
 12  5  1  0  0  0  0
 17  5  1  0  0  0  0
 21  5  2  0  0  0  0
 19  6  2  0  0  0  0
 11  6  1  0  0  0  0
 22  6  1  0  0  0  0
  9  7  2  0  0  0  0
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 24  7  1  0  0  0  0
 10  8  2  0  0  0  0
 19  8  1  0  0  0  0
 23  8  1  0  0  0  0
 23 13  2  0  0  0  0
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 27 16  1  0  0  0  0
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 42 23  1  0  0  0  0
 41 24  1  0  0  0  0
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 31 29  2  0  0  0  0
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 34 30  1  0  0  0  0
 32 30  2  0  0  0  0
 38 30  1  0  0  0  0
 43 37  1  0  0  0  0
 44 38  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022258

> <DATABASE_NAME>
foodb

> <SMILES>
COC(=O)CCC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(=O)OC)=C5C)C(C)=C4C=C)C(C)=C3C=C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C36H38N4O4/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27/h9-10,15-18,37,40H,1-2,11-14H2,3-8H3/b27-15-,28-15-,29-16-,30-17-,31-16-,32-17-,33-18-,34-18-

> <INCHI_KEY>
WASRLAPXOHTNAX-MFBGAUBSSA-N

> <FORMULA>
C36H38N4O4

> <MOLECULAR_WEIGHT>
590.7113

> <EXACT_MASS>
590.289305724

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
70.58983871318597

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-[9,14-diethenyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoate

> <ALOGPS_LOGP>
5.16

> <JCHEM_LOGP>
8.615590936

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.23871476182214

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.538518724630489

> <JCHEM_PKA_STRONGEST_BASIC>
4.779677641179482

> <JCHEM_POLAR_SURFACE_AREA>
109.96000000000001

> <JCHEM_REFRACTIVITY>
173.3494

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-[9,14-diethenyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022258

> <GENERIC_NAME>
Dimethylprotoporphyrin IX dimethyl ester

$$$$