156080
  -OEChem-05131514492D

 75 75  0     1  0  0  0  0  0999 V2000
    8.5991    0.2619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7011    1.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8816    2.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.7381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7226    4.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2363    2.7098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.7381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.7619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5053   -0.1735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6643   -1.4607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9701   -1.8208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5421    2.3497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2331    3.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    3.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9241    2.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4932    2.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1874    2.4008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3953    1.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3463    1.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9305    3.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5542    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7132   -1.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6391    1.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8395    3.4297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1683    3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979    3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6266    3.4297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3577    2.6019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6141    1.8128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.2369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.2369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1074    3.3163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.0481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7266    1.9859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.2369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.2369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7757    1.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3090    0.8087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.9281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9660    1.1353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4326    1.7276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.0481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9346    0.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4680   -0.4785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.3581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -2.4281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -1.7011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3423    3.1758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7932   -2.0671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0990   -2.4273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1250   -1.0458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3804   -1.6292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 21  2  0  0  0  0
  3 27  2  0  0  0  0
  4 31  1  0  0  0  0
  4 70  1  0  0  0  0
 32  5  1  6  0  0  0
  5 71  1  0  0  0  0
  6 31  2  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
 24  8  1  6  0  0  0
  8 46  1  0  0  0  0
 20  9  1  1  0  0  0
  9 27  1  0  0  0  0
  9 49  1  0  0  0  0
 28 10  1  1  0  0  0
 10 63  1  0  0  0  0
 10 64  1  0  0  0  0
 11 30  1  0  0  0  0
 11 68  1  0  0  0  0
 11 69  1  0  0  0  0
 12 33  1  0  0  0  0
 12 35  2  0  0  0  0
 13 35  1  0  0  0  0
 13 72  1  0  0  0  0
 13 74  1  0  0  0  0
 14 35  1  0  0  0  0
 14 73  1  0  0  0  0
 14 75  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  1  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  1  0  0  0  0
 24 31  1  0  0  0  0
 24 50  1  0  0  0  0
 25 30  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 29  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 28 32  1  0  0  0  0
 28 55  1  0  0  0  0
 29 33  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 32 34  1  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
156080

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
760

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7+AAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYDCAPAAgAoAAGQPAAAAAEAAAAAAIGIAAACUBYAgCAUQAAGNgCQAAGYGQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxy-1-oxobutyl]amino]-1-oxohexyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-(diaminomethylideneamino)pentanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[(2S)-1-[(2S)-6-azanyl-2-[[(2S,3R)-2-azanyl-3-oxidanyl-butanoyl]amino]hexanoyl]pyrrolidin-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]hexanoyl]prolyl]amino]-5-guanidino-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H40N8O6/c1-12(30)16(23)18(32)27-13(6-2-3-9-22)19(33)29-11-5-8-15(29)17(31)28-14(20(34)35)7-4-10-26-21(24)25/h12-16,30H,2-11,22-23H2,1H3,(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26)/t12-,13+,14+,15+,16+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IESDGNYHXIOKRW-YXMSTPNBSA-N

> <PUBCHEM_XLOGP3>
-7

> <PUBCHEM_EXACT_MASS>
500.307081

> <PUBCHEM_MOLECULAR_FORMULA>
C21H40N8O6

> <PUBCHEM_MOLECULAR_WEIGHT>
500.5923

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N)O

> <PUBCHEM_CACTVS_TPSA>
253

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
500.307081

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
8

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
28  10  5
15  21  5
32  5  6
24  8  6
20  9  5

$$$$
