49842364
  -OEChem-08092309332D

 35 34  0     1  0  0  0  0  0999 V2000
    8.0622    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5000    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 33  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 28  1  0  0  0  0
 13  6  1  6  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  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 15  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
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
49842364

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
316

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAYCAAACCjhgAYACALABgAKAACQGAAAAAAAAAAAAIGIAAECABIAgAANQAAEFgAAAAGYSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-6-(2-azidoethoxycarbonylamino)hexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-6-[[2-azidoethoxy(oxo)methyl]amino]hexanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-6-(2-azidoethoxycarbonylamino)hexanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-6-(2-azidoethoxycarbonylamino)hexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-6-(2-azidoethoxycarbonylamino)hexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-6-(2-azidoethoxycarbonylamino)hexanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H17N5O4/c10-7(8(15)16)3-1-2-4-12-9(17)18-6-5-13-14-11/h7H,1-6,10H2,(H,12,17)(H,15,16)/t7-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RPLCQQYRZLXMKL-ZETCQYMHSA-N

> <PUBCHEM_XLOGP3_AA>
-1.7

> <PUBCHEM_EXACT_MASS>
259.12805404

> <PUBCHEM_MOLECULAR_FORMULA>
C9H17N5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
259.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CCNC(=O)OCCN=[N+]=[N-])CC(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CCNC(=O)OCCN=[N+]=[N-])C[C@@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
259.12805404

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
13  6  6

$$$$
