72429
  -OEChem-05092412592D

 68 67  0     1  0  0  0  0  0999 V2000
    6.3301    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -2.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -3.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  2  0  0  0  0
  3 26  2  0  0  0  0
  4 27  2  0  0  0  0
 11  5  1  6  0  0  0
  5 17  1  0  0  0  0
  5 39  1  0  0  0  0
  6 18  1  0  0  0  0
 21  6  1  1  0  0  0
  6 47  1  0  0  0  0
 14  7  1  6  0  0  0
  7 26  1  0  0  0  0
  7 48  1  0  0  0  0
  8 28  1  0  0  0  0
  8 30  2  0  0  0  0
  9 30  1  0  0  0  0
  9 65  1  0  0  0  0
  9 66  1  0  0  0  0
 10 30  1  0  0  0  0
 10 67  1  0  0  0  0
 10 68  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 38  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 24  1  0  0  0  0
 21 27  1  0  0  0  0
 21 40  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 28  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 29  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72429

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
602

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAADSjhgAYDAALAAAAoAAkQtAAAAAEAAAAAAIGIAAAAQBIAgCAUAAAAFgCAAAAYAQAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-acetamido-N-[(1S)-1-[[(1S)-1-formyl-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]-4-methyl-pentanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-acetamido-<I>N</I>-[(2<I>S</I>)-1-[[(2<I>S</I>)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methyl-pentanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-acetamido-N-[(1S)-1-[[(1S)-1-formyl-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]-4-methyl-valeramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)/t15-,16-,17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GDBQQVLCIARPGH-ULQDDVLXSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
426.29545371

> <PUBCHEM_MOLECULAR_FORMULA>
C20H38N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
426.6

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C=O)NC(=O)C

> <PUBCHEM_CACTVS_TPSA>
169

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.29545371

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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  5  6
21  6  5
14  7  6

$$$$