439487
  -OEChem-04262421142D

 52 52  0     1  0  0  0  0  0999 V2000
    9.9651    0.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1972    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4651    1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671    2.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0267    1.3716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    3.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    3.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    2.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7341    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -2.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -2.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  1  0  0  0  0
  3 46  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
 13  6  1  6  0  0  0
  6 16  1  0  0  0  0
  6 32  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  7 39  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  2  0  0  0  0
  9 25  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 10 25  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  1  0  0  0
 11 26  1  0  0  0  0
 12 18  1  6  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 31  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439487

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
518

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADTzhgAYDCALABgAoAAGQPAIAAAEAAAAAAIHIAAADQBYAgCQXQAAHNgCTAAA/AAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R)-3-[[(1S)-1-(4-guanidinobutylcarbamoyl)-3-methyl-butyl]carbamoyl]oxirane-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R)-3-[[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]amino]-oxomethyl]-2-oxiranecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>)-3-[[(2<I>S</I>)-1-[4-(diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2R,3R)-3-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R)-3-[[(2S)-1-[4-[bis(azanyl)methylideneamino]butylamino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R)-3-[[(1S)-1-(4-guanidinobutylcarbamoyl)-3-methyl-butyl]carbamoyl]oxirane-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10+,11+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LTLYEAJONXGNFG-HBNTYKKESA-N

> <PUBCHEM_XLOGP3_AA>
-0.9

> <PUBCHEM_EXACT_MASS>
357.20121898

> <PUBCHEM_MOLECULAR_FORMULA>
C15H27N5O5

> <PUBCHEM_MOLECULAR_WEIGHT>
357.41

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(C(=O)NCCCCN=C(N)N)NC(=O)C1C(O1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C[C@@H](C(=O)NCCCCN=C(N)N)NC(=O)[C@H]1[C@@H](O1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
172

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
357.20121898

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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  16  5
12  18  6
13  6  6

$$$$