118197113
  -OEChem-06282409272D

 41 40  0     1  0  0  0  0  0999 V2000
    6.8671    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    1.5600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    3.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    4.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    4.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    3.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 18  1  0  0  0  0
  2 39  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
 11  5  1  1  0  0  0
  5 14  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 38  1  0  0  0  0
  8 19  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
118197113

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
333

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADSjBgAQDCALAAgAIAAGQGAAAAAAAAAAAAIGIAACCQBIAgCAUQAAEFgKQAACYEQIIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[(2-amino-3-methyl-butanoyl)amino]-5-ureido-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[(2-amino-3-methyl-1-oxobutyl)amino]-5-(carbamoylamino)pentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-5-(aminocarbonylamino)-2-[(2-azanyl-3-methyl-butanoyl)amino]pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[(2-amino-3-methyl-butanoyl)amino]-5-ureido-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H22N4O4/c1-6(2)8(12)9(16)15-7(10(17)18)4-3-5-14-11(13)19/h6-8H,3-5,12H2,1-2H3,(H,15,16)(H,17,18)(H3,13,14,19)/t7-,8?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AGGWFDNPHKLBBV-JAMMHHFISA-N

> <PUBCHEM_XLOGP3>
-4.3

> <PUBCHEM_EXACT_MASS>
274.16410520

> <PUBCHEM_MOLECULAR_FORMULA>
C11H22N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
274.32

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

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

> <PUBCHEM_CACTVS_TPSA>
148

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.16410520

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  5
10  6  3

$$$$
