502272
  -OEChem-04252410092D

 46 46  0     1  0  0  0  0  0999 V2000
    6.8671   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010    0.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    0.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991    0.3100    0.0000 C   0  0  1  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
    6.0010   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3100    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   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3100    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
    7.6032   -0.1150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    1.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    2.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
 14  2  1  6  0  0  0
  2 21  1  0  0  0  0
 16  3  1  1  0  0  0
  3 34  1  0  0  0  0
  4 19  1  0  0  0  0
  4 41  1  0  0  0  0
  5 20  2  0  0  0  0
  6 22  1  0  0  0  0
  6 42  1  0  0  0  0
  7 22  2  0  0  0  0
 13  8  1  1  0  0  0
  8 20  1  0  0  0  0
  8 30  1  0  0  0  0
 15  9  1  6  0  0  0
  9 23  2  0  0  0  0
 10 23  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 23  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  1  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 22  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 24  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
502272

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
532

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYDCALABgCoACHSPAKACAEgIAAACIBIAEgDVAIAgAQXUAAHlgCbEYPw0CMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S)-3-acetamido-2-[(1R,2R)-2,3-dihydroxy-1-methoxy-propyl]-4-guanidino-3,4-dihydro-2H-pyran-6-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>S</I>)-3-acetamido-4-(diaminomethylideneamino)-2-[(1<I>R</I>,2<I>R</I>)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2<I>H</I>-pyran-6-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S)-3-acetamido-4-[bis(azanyl)methylideneamino]-2-[(1R,2R)-1-methoxy-2,3-bis(oxidanyl)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S)-3-acetamido-2-[(1R,2R)-2,3-dihydroxy-1-methoxy-propyl]-4-guanidino-3,4-dihydro-2H-pyran-6-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H22N4O7/c1-5(19)16-9-6(17-13(14)15)3-8(12(21)22)24-11(9)10(23-2)7(20)4-18/h3,6-7,9-11,18,20H,4H2,1-2H3,(H,16,19)(H,21,22)(H4,14,15,17)/t6-,7+,9+,10+,11+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QNRRHYPPQFELSF-CNYIRLTGSA-N

> <PUBCHEM_XLOGP3_AA>
-3.2

> <PUBCHEM_EXACT_MASS>
346.14884905

> <PUBCHEM_MOLECULAR_FORMULA>
C13H22N4O7

> <PUBCHEM_MOLECULAR_WEIGHT>
346.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1C(C=C(OC1C(C(CO)O)OC)C(=O)O)N=C(N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)OC)C(=O)O)N=C(N)N

> <PUBCHEM_CACTVS_TPSA>
190

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.14884905

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
12  25  5
14  2  6
16  3  5
13  8  5
15  9  6

$$$$