16950
  -OEChem-04242413132D

 38 37  0     1  0  0  0  0  0999 V2000
    8.5991   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -0.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -0.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -0.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -0.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    0.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    0.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    1.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 36  1  0  0  0  0
  2 18  2  0  0  0  0
  3 19  1  0  0  0  0
  3 37  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  1  0  0  0  0
  5 38  1  0  0  0  0
  6 20  2  0  0  0  0
 15  7  1  1  0  0  0
  7 17  1  0  0  0  0
  7 31  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  2  0  0  0  0
 13  9  1  1  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 17  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16950

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
397

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQBCALAAgAoAACQLAAAAAEAAAABAIGIAACCABoAiCAEQAAGEAIQAADbEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[N'-[(4S)-4-amino-4-carboxy-butyl]carbamimidoyl]amino]butanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[amino-[(4S)-4-amino-4-carboxybutyl]iminomethyl]amino]butanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[<I>N</I>&apos;-[(4<I>S</I>)-4-amino-4-carboxybutyl]carbamimidoyl]amino]butanedioic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[N'-[(4S)-4-amino-4-carboxybutyl]carbamimidoyl]amino]butanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[N'-[(4S)-4-azanyl-5-oxidanyl-5-oxidanylidene-pentyl]carbamimidoyl]amino]butanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[N'-[(4S)-4-amino-4-carboxy-butyl]amidino]amino]succinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KDZOASGQNOPSCU-WDSKDSINSA-N

> <PUBCHEM_XLOGP3_AA>
-4.7

> <PUBCHEM_EXACT_MASS>
290.12263431

> <PUBCHEM_MOLECULAR_FORMULA>
C10H18N4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
290.27

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

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

> <PUBCHEM_CACTVS_TPSA>
188

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.12263431

> <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>
15  7  5
13  9  5

$$$$