439546
  -OEChem-04182420332D

 41 40  0     1  0  0  0  0  0999 V2000
    7.7331    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    1.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 35  1  0  0  0  0
  2 19  1  0  0  0  0
  2 36  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  2  0  0  0  0
  5 20  1  0  0  0  0
  5 37  1  0  0  0  0
  6 20  2  0  0  0  0
 11  7  1  1  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  2  0  0  0  0
  9 21  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 21  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  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
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439546

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
408

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQBCALAAgAoAACQLAAAAAEAAAAAAIGIAAACABIAgCAEQAAEEACQAAC8NwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[(1R)-1-carboxy-4-guanidino-butyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(1R)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[(1<I>R</I>)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_NAME>
2-[[(1R)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[(2R)-5-[bis(azanyl)methylideneamino]-1-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(1R)-1-carboxy-4-guanidino-butyl]amino]glutaric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14)/t6-,7?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LMKYZBGVKHTLTN-ULUSZKPHSA-N

> <PUBCHEM_XLOGP3_AA>
-4.2

> <PUBCHEM_EXACT_MASS>
304.13828437

> <PUBCHEM_MOLECULAR_FORMULA>
C11H20N4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
304.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CC(C(=O)O)NC(CCC(=O)O)C(=O)O)CN=C(N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C[C@H](C(=O)O)NC(CCC(=O)O)C(=O)O)CN=C(N)N

> <PUBCHEM_CACTVS_TPSA>
188

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.13828437

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
12  14  3
11  7  5

$$$$