5288145
  -OEChem-05251313392D

 55 54  0     1  0  0  0  0  0999 V2000
    5.1350   -2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.6900    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5369    4.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -3.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -3.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -2.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    2.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    2.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    3.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
 21  2  1  1  0  0  0
  2 50  1  0  0  0  0
  3 20  2  0  0  0  0
  4 24  1  0  0  0  0
  4 55  1  0  0  0  0
  5 24  2  0  0  0  0
 12  6  1  1  0  0  0
  6 20  1  0  0  0  0
  6 30  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 41  1  0  0  0  0
  8 22  1  0  0  0  0
  8 25  2  0  0  0  0
  8 49  1  0  0  0  0
  9 25  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
 10 25  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  CHG  1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
5288145

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
477

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADTzhgAYDCALAAgAoAAGQPAIAAAGAAAAAAIHIAAACUBYAgCAUQAAFNgCQAAA/AAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[(2S)-2-[[(2S)-3-carboxy-2-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]butyl-(diaminomethylene)ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[(2S)-2-[[(2S)-3-carboxy-2-hydroxy-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]butyl-(diaminomethylidene)ammonium

> <PUBCHEM_IUPAC_NAME>
4-[[(2S)-2-[[(2S)-3-carboxy-2-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butyl-(diaminomethylidene)azanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
bis(azanyl)methylidene-[4-[[(2S)-2-[[(2S)-2,4-bis(oxidanyl)-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]butyl]azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[(2S)-2-[[(2S)-3-carboxy-2-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]butyl-(diaminomethylene)ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H29N5O5/c1-9(2)7-10(20-14(25)11(21)8-12(22)23)13(24)18-5-3-4-6-19-15(16)17/h9-11,21H,3-8H2,1-2H3,(H,18,24)(H,20,25)(H,22,23)(H4,16,17,19)/p+1/t10-,11-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QPQNJAXBPHVASB-QWRGUYRKSA-O

> <PUBCHEM_XLOGP3_AA>
-1.3

> <PUBCHEM_EXACT_MASS>
360.224694

> <PUBCHEM_MOLECULAR_FORMULA>
C15H30N5O5+

> <PUBCHEM_MOLECULAR_WEIGHT>
360.4292

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(C(=O)NCCCC[NH+]=C(N)N)NC(=O)C(CC(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C[C@@H](C(=O)NCCCC[NH+]=C(N)N)NC(=O)[C@H](CC(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
182

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.224694

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
21  2  5
12  6  5

$$$$