168073462
  -OEChem-06282409282D

 88 89  0     1  0  0  0  0  0999 V2000
    2.0000   -8.1550    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    8.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    8.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -9.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7942    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    5.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    5.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    6.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    7.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    8.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -8.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4516   -0.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1403   -0.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -0.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9157    5.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1369    4.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2573    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1803    7.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7817    6.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -4.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -5.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4704    6.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8689    7.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -6.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -6.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -7.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    9.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -9.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 43  1  0  0  0  0
  2 21  2  0  0  0  0
  3 26  1  0  0  0  0
  3 80  1  0  0  0  0
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 20 28  1  0  0  0  0
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 20 58  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 25  1  0  0  0  0
 23 61  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
168073462

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
948

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vAAAAgAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAwCAAADCzDmAQwDoLAAgCIAiHSGAACAAAgIAAIiIGOCIgKZjKCkTOUcAAk1hGYmAeYyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-[[5-[[2-[[2-amino-3-(4-hydroxy-3-iodo-phenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-carboxy-pentyl]amino]-8-oxo-octanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
8-[[5-[[2-[[2-amino-3-(4-hydroxy-3-iodophenyl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-5-carboxypentyl]amino]-8-oxooctanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-[[5-[[2-[[2-amino-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carboxypentyl]amino]-8-oxooctanoic acid

> <PUBCHEM_IUPAC_NAME>
8-[[5-[[2-[[2-amino-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carboxypentyl]amino]-8-oxooctanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-[[5-[[2-[[2-azanyl-3-(3-iodanyl-4-oxidanyl-phenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-6-oxidanyl-6-oxidanylidene-hexyl]amino]-8-oxidanylidene-octanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-[[5-[[2-[[2-amino-3-(4-hydroxy-3-iodo-phenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-carboxy-pentyl]amino]-8-keto-caprylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H43IN4O8/c33-23-18-22(15-16-27(23)38)19-24(34)30(42)37-26(20-21-10-4-3-5-11-21)31(43)36-25(32(44)45)12-8-9-17-35-28(39)13-6-1-2-7-14-29(40)41/h3-5,10-11,15-16,18,24-26,38H,1-2,6-9,12-14,17,19-20,34H2,(H,35,39)(H,36,43)(H,37,42)(H,40,41)(H,44,45)

> <PUBCHEM_IUPAC_INCHIKEY>
NNCBWVSCMSFHCU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
738.21256

> <PUBCHEM_MOLECULAR_FORMULA>
C32H43IN4O8

> <PUBCHEM_MOLECULAR_WEIGHT>
738.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC(C(=O)NC(CCCCNC(=O)CCCCCCC(=O)O)C(=O)O)NC(=O)C(CC2=CC(=C(C=C2)O)I)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CC(C(=O)NC(CCCCNC(=O)CCCCCCC(=O)O)C(=O)O)NC(=O)C(CC2=CC(=C(C=C2)O)I)N

> <PUBCHEM_CACTVS_TPSA>
208

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
738.21256

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
27  13  3
15  14  3
18  20  3
28  35  8
28  36  8
34  39  8
34  40  8
35  37  8
36  38  8
37  41  8
38  41  8
39  43  8
40  44  8
43  45  8
44  45  8

$$$$
