7009611
  -OEChem-05302104282D

 39 38  0     1  0  0  0  0  0999 V2000
    5.4641   -2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5600    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.9400    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9282    3.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -1.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -2.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    3.1300    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
  3 18  2  0  0  0  0
  4 20  1  0  0  0  0
  5 20  2  0  0  0  0
 11  6  1  6  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 14  1  0  0  0  0
 16  7  1  1  0  0  0
  7 32  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  2  0  0  0  0
  8 35  1  0  0  0  0
  9 19  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 19  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
7009611

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
383

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAACCjBgAQBCALAAAAoAAGQPAAAAAGAAAAAAIGIAAACQBoAgCAUAAAGFgCQAABbAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethyleneammonio)pentanoyl]amino]butanedioate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(2S)-2-ammonio-5-(diaminomethylideneammonio)-1-oxopentyl]amino]butanedioate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[(2<I>S</I>)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]butanedioate

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]butanedioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[(2S)-2-azaniumyl-5-[bis(azanyl)methylideneazaniumyl]pentanoyl]amino]butanedioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[(2S)-2-ammonio-5-(diaminomethyleneammonio)pentanoyl]amino]succinate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SIFXMYAHXJGAFC-WDSKDSINSA-N

> <PUBCHEM_XLOGP3_AA>
-4

> <PUBCHEM_EXACT_MASS>
289.13861872

> <PUBCHEM_MOLECULAR_FORMULA>
C10H19N5O5

> <PUBCHEM_MOLECULAR_WEIGHT>
289.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CC(C(=O)NC(CC(=O)[O-])C(=O)[O-])[NH3+])C[NH+]=C(N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])[NH3+])C[NH+]=C(N)N

> <PUBCHEM_CACTVS_TPSA>
203

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
289.13861872

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  6  6
16  7  5

$$$$
