22702883
  -OEChem-06282409282D

 89 89  0     1  0  0  0  0  0999 V2000
    6.0010    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5991    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331    5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    6.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    6.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3312    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    5.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    4.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    7.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    7.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    7.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    6.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    6.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    7.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    7.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    6.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    5.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -2.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -2.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  2  0  0  0  0
  2 26  2  0  0  0  0
  3 28  2  0  0  0  0
  4 36  1  0  0  0  0
  4 80  1  0  0  0  0
  5 36  2  0  0  0  0
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  6 89  1  0  0  0  0
  7 17  1  0  0  0  0
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  8 18  1  0  0  0  0
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  8 55  1  0  0  0  0
  9 28  1  0  0  0  0
  9 31  1  0  0  0  0
  9 67  1  0  0  0  0
 10 20  1  0  0  0  0
 10 72  1  0  0  0  0
 10 73  1  0  0  0  0
 11 32  1  0  0  0  0
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 13 81  1  0  0  0  0
 13 82  1  0  0  0  0
 14 39  1  0  0  0  0
 14 83  1  0  0  0  0
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 15 85  1  0  0  0  0
 15 86  1  0  0  0  0
 16 42  1  0  0  0  0
 16 87  1  0  0  0  0
 16 88  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 17 44  1  0  0  0  0
 18 22  1  0  0  0  0
 18 28  1  0  0  0  0
 18 45  1  0  0  0  0
 19 25  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 27  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 53  1  0  0  0  0
 25 32  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 27 33  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 34  1  0  0  0  0
 31 36  1  0  0  0  0
 31 60  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 34 35  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 37 40  1  0  0  0  0
 37 76  1  0  0  0  0
 38 41  2  0  0  0  0
 38 77  1  0  0  0  0
 40 43  2  0  0  0  0
 40 78  1  0  0  0  0
 41 43  1  0  0  0  0
 41 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22702883

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
960

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7+AAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADSzBmAQzDoLAAgCoAiHSPAACAAEgIAAIiIGOCIgKZjKCkTOUcAAk1hGYmAeYyaCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[2-[[2-[(2-amino-4-methyl-pentanoyl)amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-[[2-[(2-amino-4-methyl-1-oxopentyl)amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-(4-hydroxyphenyl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[2-[[2-[(2-azanyl-4-methyl-pentanoyl)amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-[[2-[(2-amino-4-methyl-pentanoyl)amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(4-hydroxyphenyl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46N10O6/c1-15(2)13-18(28)22(39)35-19(5-3-11-33-26(29)30)23(40)36-20(6-4-12-34-27(31)32)24(41)37-21(25(42)43)14-16-7-9-17(38)10-8-16/h7-10,15,18-21,38H,3-6,11-14,28H2,1-2H3,(H,35,39)(H,36,40)(H,37,41)(H,42,43)(H4,29,30,33)(H4,31,32,34)

> <PUBCHEM_IUPAC_INCHIKEY>
LOWZEPRHTVWNNP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-5.3

> <PUBCHEM_EXACT_MASS>
606.36017923

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46N10O6

> <PUBCHEM_MOLECULAR_WEIGHT>
606.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
300

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
606.36017923

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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  10  3
17  19  3
18  22  3
31  34  3
35  37  8
35  38  8
37  40  8
38  41  8
40  43  8
41  43  8

$$$$
