4971
  -OEChem-06282408382D

 76 80  0     0  0  0  0  0  0999 V2000
    8.0511    5.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934   -0.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6561    4.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5422    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4702   -1.1411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9684   -2.5106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349    0.2284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4650   -1.1411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4344    1.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9297   -0.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1330    0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4355    1.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8974   -0.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9297   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7704    0.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8974   -1.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0377   -0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7704   -3.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1665   -3.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0712   -1.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8416    2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1339   -0.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1653    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0071   -0.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4690   -4.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0071   -1.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4678   -4.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7381    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1988   -2.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7715   -2.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0111    2.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2427    3.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116   -0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637   -2.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618   -4.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8056   -2.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7971   -4.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6500    4.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4157    0.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7262   -1.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041   -5.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3255    2.9795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4137    2.1873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892    0.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986    0.4865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7269    1.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1746    1.0353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626   -3.2844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8506   -1.1627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9603   -1.8907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2013   -3.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5181    2.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3680    3.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5041    3.0052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7588    3.2085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6706    4.0006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562   -0.8423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5469   -0.9431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7537   -1.6048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268   -2.4517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737   -2.6786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1783   -0.4947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2962    0.3741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4273    0.4920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5624   -5.2522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4293   -5.3841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5611   -4.5172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7299   -2.8256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1909   -4.6908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2212   -2.1929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8019   -1.2043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6882   -6.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7103   -5.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6836    5.7728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 39  1  0  0  0  0
  1 75  1  0  0  0  0
  2 40  1  0  0  0  0
  2 76  1  0  0  0  0
  3 39  2  0  0  0  0
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  5 20  1  0  0  0  0
  5 50  1  0  0  0  0
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  6 19  1  0  0  0  0
  6 51  1  0  0  0  0
  7 11  2  0  0  0  0
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  8 13  1  0  0  0  0
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  9 12  2  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
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 11 23  1  0  0  0  0
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 15 28  2  0  0  0  0
 16 29  1  0  0  0  0
 17 24  2  0  0  0  0
 17 28  1  0  0  0  0
 18 25  1  0  0  0  0
 18 30  2  0  0  0  0
 19 27  1  0  0  0  0
 19 29  2  0  0  0  0
 20 26  2  0  0  0  0
 20 30  1  0  0  0  0
 21 32  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 33  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  1  0  0  0  0
 24 35  1  0  0  0  0
 25 27  2  0  0  0  0
 25 36  1  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
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 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 32 39  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 33 40  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
 34 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 36 66  1  0  0  0  0
 36 67  1  0  0  0  0
 36 68  1  0  0  0  0
 37 41  2  0  0  0  0
 37 69  1  0  0  0  0
 38 42  2  0  0  0  0
 38 70  1  0  0  0  0
 41 71  1  0  0  0  0
 41 72  1  0  0  0  0
 42 73  1  0  0  0  0
 42 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4971

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1010

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uAAAAAAAAAAAAAAAAAAAAWLFiwAAAAAAAAAAAAAB/gAAHgAQCAAADAiBngAyyLLJkgCoAyTyTACCgCAhAiAImSEwZJgIIHLA0NGEZAhkkADIyAeY2fOegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[8,13-bis(ethenyl)-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)-3,7,12,17-tetramethyl-8,13-divinyl-22,23-dihydroporphin-2-yl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H34N4O4/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/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)

> <PUBCHEM_IUPAC_INCHIKEY>
ZCFFYALKHPIRKJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
562.25800558

> <PUBCHEM_MOLECULAR_FORMULA>
C34H34N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
562.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C=C)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C=C)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C=C

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
562.25800558

> <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>
11  23  8
13  23  8
15  28  8
16  29  8
17  24  8
17  28  8
18  25  8
18  30  8
19  27  8
19  29  8
20  26  8
20  30  8
24  26  8
25  27  8
5  17  8
5  20  8
6  18  8
6  19  8
7  11  8
7  15  8
8  13  8
8  16  8

$$$$
