11103
  -OEChem-08092309002D

 82 86  0     1  0  0  0  0  0999 V2000
    9.6606   -5.5371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7252   -0.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511    5.5371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934    0.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6561    4.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5422    1.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4702   -0.8775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9684   -2.2469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349    0.4920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4650   -0.8775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4690   -3.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0071   -0.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7704   -2.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0712   -1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0071   -1.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0377   -0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4678   -3.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1665   -2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7715   -2.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618   -4.6211    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.8028    0.2623    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4344    2.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9297   -0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7704    1.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4355    2.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7381    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8974   -1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9297   -1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1330    1.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8974   -0.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1988   -2.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8416    2.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1653    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1339    0.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8056   -1.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7971   -4.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0556   -4.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6762    1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0111    2.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637   -1.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2427    3.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116   -0.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6500    4.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4157    0.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2013   -3.0270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8506   -0.8990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9603   -1.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4293   -5.1204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2962    0.6378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1746    1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626   -3.0207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3255    3.2432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4137    2.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7269    1.2971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892    0.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986    0.7501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4323   -2.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3007   -2.3198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1788   -1.4515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3372   -4.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3813   -5.0172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2570   -4.9732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1242   -5.1266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6718   -4.4418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9870   -3.8942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2912    1.3328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5976    1.8692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0611    1.1757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5181    2.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3680    3.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5041    3.2689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7537   -1.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268   -2.1881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737   -2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7588    3.4721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6706    4.2643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562   -0.5786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5469   -0.6794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0282   -6.0364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2185    0.2515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6836    6.0364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 79  1  0  0  0  0
  2 21  1  0  0  0  0
  2 80  1  0  0  0  0
  3 43  1  0  0  0  0
  3 81  1  0  0  0  0
  4 44  1  0  0  0  0
  4 82  1  0  0  0  0
  5 43  2  0  0  0  0
  6 44  2  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 46  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  8 47  1  0  0  0  0
  9 24  2  0  0  0  0
  9 29  1  0  0  0  0
 10 27  1  0  0  0  0
 10 30  2  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 35  1  0  0  0  0
 16 26  2  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 31  1  0  0  0  0
 19 45  1  0  0  0  0
 20 37  1  0  0  0  0
 20 48  1  0  0  0  0
 21 38  1  0  0  0  0
 21 49  1  0  0  0  0
 22 25  2  0  0  0  0
 22 29  1  0  0  0  0
 22 32  1  0  0  0  0
 23 28  2  0  0  0  0
 23 30  1  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 39  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  2  0  0  0  0
 28 40  1  0  0  0  0
 29 33  2  0  0  0  0
 30 33  1  0  0  0  0
 31 51  1  0  0  0  0
 32 41  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 33 54  1  0  0  0  0
 34 42  1  0  0  0  0
 34 55  1  0  0  0  0
 34 56  1  0  0  0  0
 35 57  1  0  0  0  0
 35 58  1  0  0  0  0
 35 59  1  0  0  0  0
 36 60  1  0  0  0  0
 36 61  1  0  0  0  0
 36 62  1  0  0  0  0
 37 63  1  0  0  0  0
 37 64  1  0  0  0  0
 37 65  1  0  0  0  0
 38 66  1  0  0  0  0
 38 67  1  0  0  0  0
 38 68  1  0  0  0  0
 39 69  1  0  0  0  0
 39 70  1  0  0  0  0
 39 71  1  0  0  0  0
 40 72  1  0  0  0  0
 40 73  1  0  0  0  0
 40 74  1  0  0  0  0
 41 43  1  0  0  0  0
 41 75  1  0  0  0  0
 41 76  1  0  0  0  0
 42 44  1  0  0  0  0
 42 77  1  0  0  0  0
 42 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11103

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1020

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uAAAAAAAAAAAAAAAAAAAAWLFiwAAAAAAAAAAAAAB/gAAHgAQCAAADByhngIyyLLJkgCoAyTyTACCgCAhAiAAmSEwbJgINnLA0NGEdAhm0AHI2Ae42fOegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[8,13-bis(1-hydroxyethyl)-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-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphin-2-yl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)

> <PUBCHEM_IUPAC_INCHIKEY>
KFKRXESVMDBTNQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
598.27913494

> <PUBCHEM_MOLECULAR_FORMULA>
C34H38N4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
598.7

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

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

> <PUBCHEM_CACTVS_TPSA>
172

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
598.27913494

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
20  1  3
10  27  8
10  30  8
11  13  8
11  17  8
12  15  8
12  16  8
13  19  8
14  15  8
14  19  8
16  26  8
17  18  8
18  31  8
21  2  3
24  26  8
27  31  8
29  33  8
30  33  8
7  14  8
7  16  8
8  13  8
8  18  8
9  24  8
9  29  8

$$$$
