151164
  -OEChem-04252405452D

 51 51  0     1  0  0  0  0  0999 V2000
    7.6751    0.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5961   -2.8799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9973   -1.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9150    3.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    1.8815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550    0.1027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -0.2574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197   -1.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9150    0.3815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7240   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1060   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9150    1.3815    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4150   -1.1573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4150   -1.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7810    1.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7810    2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6471    1.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0028   -1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6471    3.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5131    1.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -0.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830    3.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4675    0.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8210    0.4061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676   -0.6447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9150    2.0015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0274   -1.0603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086   -1.2862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4798   -1.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7810    1.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5121    1.5715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690    3.4641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1705    2.7738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2486    0.9066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0456    0.9066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1358   -0.3121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9571    2.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1840    3.6915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3371    3.9184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8231    1.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0500    2.1915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2031    2.4184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9605   -3.3815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930    3.9184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    3.6915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730    2.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3318    0.3491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094   -1.7361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 37  1  0  0  0  0
  2 18  1  0  0  0  0
  2 44  1  0  0  0  0
  3 18  2  0  0  0  0
  4 21  2  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  5 32  1  0  0  0  0
 11  6  1  1  0  0  0
  6 22  2  0  0  0  0
  7 22  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  8 22  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  6  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  1  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
151164

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
460

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADTzhgAYDCALAAgAoAAGQPAAAAAEAAAAAAIEIAAAAEBYAwAAEQAAHNgCAAAG82fOeAAAAAAAAAAAAAAAAAAAAASEABQAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2S,3S,4R)-3-(1-acetamido-2-ethyl-butyl)-4-guanidino-2-hydroxy-cyclopentanecarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2S,3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxy-1-cyclopentanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>S</I>,3<I>S</I>,4<I>R</I>)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1S,2S,3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2S,3S,4R)-3-(1-acetamido-2-ethyl-butyl)-4-[bis(azanyl)methylideneamino]-2-oxidanyl-cyclopentane-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2S,3S,4R)-3-(1-acetamido-2-ethyl-butyl)-4-guanidino-2-hydroxy-cyclopentanecarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12?,13+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XRQDFNLINLXZLB-GKWMMFDUSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
328.21105539

> <PUBCHEM_MOLECULAR_FORMULA>
C15H28N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
328.41

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CC)C(C1C(CC(C1O)C(=O)O)N=C(N)N)NC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CC)C([C@H]1[C@@H](C[C@@H]([C@H]1O)C(=O)O)N=C(N)N)NC(=O)C

> <PUBCHEM_CACTVS_TPSA>
151

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.21105539

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
10  1  6
12  15  3
13  18  5
11  6  5
9  12  6

$$$$