57008651
  -OEChem-04252423032D

 42 41  0     1  0  0  0  0  0999 V2000
    6.8671    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.9292   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3278   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0643   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 22  1  0  0  0  0
  2 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
  5 22  2  0  0  0  0
  6 23  2  0  0  0  0
  7 24  1  0  0  0  0
  7 41  1  0  0  0  0
  8 25  1  0  0  0  0
  8 42  1  0  0  0  0
  9 24  2  0  0  0  0
 10 25  2  0  0  0  0
 14 11  1  1  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 18  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 14 26  1  0  0  0  0
 15 21  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 16 29  1  0  0  0  0
 17 22  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 18 32  1  0  0  0  0
 19 23  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57008651

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
576

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABABgAIAACQCAAAAAAAAAAAAIGAAAACABgAAAADQAAGEAAAAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-4-[(3S)-3-amino-4-(3-amino-3-carboxy-propanoyl)oxy-4-oxo-butanoyl]oxy-4-oxo-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-4-[(3S)-3-amino-4-(3-amino-3-carboxy-1-oxopropoxy)-1,4-dioxobutoxy]-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-4-[(3<I>S</I>)-3-amino-4-(3-amino-3-carboxypropanoyl)oxy-4-oxobutanoyl]oxy-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME>
2-amino-4-[(3S)-3-amino-4-(3-amino-3-carboxypropanoyl)oxy-4-oxobutanoyl]oxy-4-oxobutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-4-[(3S)-3-azanyl-4-(3-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl)oxy-4-oxidanylidene-butanoyl]oxy-4-oxidanylidene-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-4-[(3S)-3-amino-4-(3-amino-3-carboxy-propanoyl)oxy-4-keto-butanoyl]oxy-4-keto-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H17N3O10/c13-4(10(19)20)1-7(16)24-8(17)3-6(15)12(23)25-9(18)2-5(14)11(21)22/h4-6H,1-3,13-15H2,(H,19,20)(H,21,22)/t4?,5?,6-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SSGFLKRNXKVGQB-WRVKLSGPSA-N

> <PUBCHEM_XLOGP3_AA>
-8.7

> <PUBCHEM_EXACT_MASS>
363.09139375

> <PUBCHEM_MOLECULAR_FORMULA>
C12H17N3O10

> <PUBCHEM_MOLECULAR_WEIGHT>
363.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)N)C(=O)OC(=O)CC(C(=O)OC(=O)CC(C(=O)O)N)N

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

> <PUBCHEM_CACTVS_TPSA>
239

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
363.09139375

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
14  11  5
16  12  3
18  13  3

$$$$