160913
  -OEChem-04252410472D

 33 33  0     1  0  0  0  0  0999 V2000
    3.0800    1.2648    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9990    0.2564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9112   -2.0914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0868   -2.0914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310    0.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2238    1.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    1.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    2.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709    0.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7591   -0.0223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1260    2.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4990   -1.2824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1900   -0.3314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4990   -1.2824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8080   -0.3314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2389   -0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9670    0.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9180    1.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7805   -1.8348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930    0.2810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1114   -1.1854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9050    0.2810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193   -0.0440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526   -0.6363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2198   -0.4372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2946   -2.0266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8346   -2.6578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0043    0.6509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5377    1.2432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7156    2.4346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6652    2.6578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    2.3448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
 12  3  1  6  0  0  0
  3 26  1  0  0  0  0
 14  4  1  6  0  0  0
  4 27  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  2  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
 15 10  1  1  0  0  0
 10 17  1  0  0  0  0
 10 25  1  0  0  0  0
 11 18  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  1  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
160913

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
346

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjPAIAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAHgAQCCAACBThgAYAAALABxAIQAEQEIAAAAAAAAAAAICIAAEDUAIAgAAeQAAHFgCTAADwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R)-5-[(2-aminoacetyl)amino]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4R,5R)-5-[(2-amino-1-oxoethyl)amino]-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-[(2-aminoacetyl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R)-5-[(2-aminoacetyl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R)-5-(2-azanylethanoylamino)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4R,5R)-5-(glycylamino)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/t3-,5-,6-,7-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OBQMLSFOUZUIOB-SHUUEZRQSA-N

> <PUBCHEM_XLOGP3_AA>
-6.8

> <PUBCHEM_EXACT_MASS>
286.05660244

> <PUBCHEM_MOLECULAR_FORMULA>
C7H15N2O8P

> <PUBCHEM_MOLECULAR_WEIGHT>
286.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(O1)NC(=O)CN)O)O)OP(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@H]([C@@H](O1)NC(=O)CN)O)O)OP(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
172

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.05660244

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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  10  5
13  16  5
12  3  6
14  4  6

$$$$