72422
  -OEChem-06282408382D

 80 84  0     0  0  0  0  0  0999 V2000
    8.0511    5.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934   -0.1886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6561    4.2607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5422    1.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4702   -1.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9684   -2.4966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349    0.2424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4650   -1.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4690   -4.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7704   -3.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0071   -0.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0712   -1.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0377   -0.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4678   -4.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1665   -3.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7715   -2.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4344    1.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9297   -0.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4355    1.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7704    0.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9297   -1.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8974   -1.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1330    0.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8974   -0.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618   -4.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7381    0.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    0.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1988   -2.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8416    2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1339   -0.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1653    0.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8056   -2.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7971   -4.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0111    2.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637   -2.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2427    3.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6606   -5.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7252   -0.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116   -0.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6500    4.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4157    0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2013   -3.2766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9603   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1746    1.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5779   -5.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4897   -4.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1380    0.5342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3473    0.4333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626   -3.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3255    2.9935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3372   -4.3912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2570   -5.2229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5181    2.3055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3680    3.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5041    3.0192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7537   -1.5908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3737   -2.6646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7588    3.2225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6706    4.0146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0927   -5.5381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4120   -6.3547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2286   -6.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4857   -0.9455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2971   -0.6132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9647    0.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562   -0.8283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6836    5.7868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 79  1  0  0  0  0
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 20 35  1  0  0  0  0
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 22 23  1  0  0  0  0
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 29 51  1  0  0  0  0
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 40 77  1  0  0  0  0
 40 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72422

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
949

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uAAAAAAAAAAAAAAAAAAAAWLFiwAAAAAAAAAAAAAB/gAAHgAQCAAADAiBngAyyLLJkgCoAyTyTACCgCAhAiAAmSEwZJgIIHLA0NGEZAhkkADIyAeY2fOegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[8,13-diethyl-18-(3-hydroxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphin-2-yl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
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)

> <PUBCHEM_IUPAC_INCHIKEY>
NCAJWYASAWUEBY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
566.28930571

> <PUBCHEM_MOLECULAR_FORMULA>
C34H38N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
566.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C)CC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C)CC)C

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
566.28930571

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  17  8
11  13  8
11  14  8
12  14  8
12  17  8
13  27  8
15  16  8
16  29  8
21  27  8
23  29  8
24  32  8
25  32  8
5  12  8
5  13  8
6  10  8
6  16  8
7  21  8
7  24  8
8  23  8
8  25  8
9  10  8
9  15  8

$$$$
