5999
  -OEChem-05062409132D

 79 81  0     1  0  0  0  0  0999 V2000
    7.7611    0.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    1.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042   -0.3772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6632   -0.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1787    3.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1495    0.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4978    0.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3453    2.0791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7337    2.7993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1863    3.3662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6068    3.9402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0209    3.9583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3810    2.2641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5043    0.7919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1920    0.4318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8100    0.4318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2963    1.7701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4553    0.4829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0395    2.4392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5010    1.3829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1985    1.1520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9906    2.1302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -1.6560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.6560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -3.1560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -2.6560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.6560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9132    2.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410    0.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1374    3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    3.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5535   -0.4374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6332    0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9070   -0.1806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8356    1.3552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0450    0.2913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4921    2.7303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7825    1.9353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6592    1.5669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8616    2.7366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.3460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.4660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4148    2.5563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5488    2.6935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4117    1.8275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121    1.3473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564   -0.9436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2529   -0.6868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.8460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7535    3.6617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2784    0.2366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -1.0483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -1.7386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810   -4.1560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.7760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210   -4.1560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574    3.9727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7256    2.9514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2783    4.4660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2265    3.9618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6273    4.0872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6060    4.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9874    2.3930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1894    1.6744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  1  6  0  0  0
 23  1  1  6  0  0  0
  2 23  1  0  0  0  0
  2 27  1  0  0  0  0
 20  3  1  1  0  0  0
 30  3  1  6  0  0  0
  4 30  1  0  0  0  0
  4 34  1  0  0  0  0
 22  5  1  1  0  0  0
  5 59  1  0  0  0  0
 25  6  1  1  0  0  0
  6 60  1  0  0  0  0
 26  7  1  6  0  0  0
  7 62  1  0  0  0  0
 28  8  1  6  0  0  0
  8 63  1  0  0  0  0
 32  9  1  1  0  0  0
  9 66  1  0  0  0  0
 33 10  1  6  0  0  0
 10 67  1  0  0  0  0
 11 36  2  0  0  0  0
 12 37  1  0  0  0  0
 12 71  1  0  0  0  0
 24 13  1  1  0  0  0
 13 38  2  0  0  0  0
 29 14  1  1  0  0  0
 14 40  2  0  0  0  0
 31 15  1  6  0  0  0
 15 39  1  0  0  0  0
 15 61  1  0  0  0  0
 16 38  1  0  0  0  0
 16 72  1  0  0  0  0
 16 73  1  0  0  0  0
 17 38  1  0  0  0  0
 17 74  1  0  0  0  0
 17 75  1  0  0  0  0
 18 40  1  0  0  0  0
 18 76  1  0  0  0  0
 18 77  1  0  0  0  0
 19 40  1  0  0  0  0
 19 78  1  0  0  0  0
 19 79  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 42  1  0  0  0  0
 22 27  1  0  0  0  0
 22 36  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 28  1  0  0  0  0
 25 45  1  0  0  0  0
 26 29  1  0  0  0  0
 26 46  1  0  0  0  0
 27 35  1  1  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
 31 32  1  0  0  0  0
 31 51  1  0  0  0  0
 32 33  1  0  0  0  0
 32 52  1  0  0  0  0
 33 34  1  0  0  0  0
 33 53  1  0  0  0  0
 34 37  1  1  0  0  0
 34 54  1  0  0  0  0
 35 55  1  0  0  0  0
 35 56  1  0  0  0  0
 35 57  1  0  0  0  0
 36 58  1  0  0  0  0
 37 64  1  0  0  0  0
 37 65  1  0  0  0  0
 39 68  1  0  0  0  0
 39 69  1  0  0  0  0
 39 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5999

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
940

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
12

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7vAAAAAAAAAAAAAAAAAAAASAAAAA0QAAAAAAAAAAAAAAAHgAQCAAADHzxgAcDCALABgAoAAgQpAIAAAEAAAAAAIFIAAATEBYAwAAnQAAHMAAXAAHycA8KAAAAAAAAAAACgAAUCACgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(1S,2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)tetrahydropyran-2-yl]oxy-4-formyl-4-hydroxy-5-methyl-tetrahydrofuran-2-yl]oxy-5-guanidino-3,4,6-trihydroxy-cyclohexyl]guanidine

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[[(2S,3S,4S,5R)-3-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)-2-oxanyl]oxy]-4-formyl-4-hydroxy-5-methyl-2-oxolanyl]oxy]-2,5,6-trihydroxycyclohexyl]guanidine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(1<I>R</I>,2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-3-(diaminomethylideneamino)-4-[(2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>)-3-[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine

> <PUBCHEM_IUPAC_NAME>
2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2S,3S,4S,5R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(1R,2R,3S,4R,5R,6S)-3-[bis(azanyl)methylideneamino]-4-[(2S,3S,4S,5R)-3-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(methylamino)-4,5-bis(oxidanyl)oxan-2-yl]oxy-4-methanoyl-5-methyl-4-oxidanyl-oxolan-2-yl]oxy-2,5,6-tris(oxidanyl)cyclohexyl]guanidine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(1S,2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(methylamino)-6-methylol-tetrahydropyran-2-yl]oxy-4-formyl-4-hydroxy-5-methyl-tetrahydrofuran-2-yl]oxy-5-guanidino-3,4,6-trihydroxy-cyclohexyl]guanidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UCSJYZPVAKXKNQ-APUVXCOVSA-N

> <PUBCHEM_XLOGP3_AA>
-8

> <PUBCHEM_EXACT_MASS>
581.26566970

> <PUBCHEM_MOLECULAR_FORMULA>
C21H39N7O12

> <PUBCHEM_MOLECULAR_WEIGHT>
581.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC)(C=O)O

> <PUBCHEM_CACTVS_TPSA>
336

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
581.26566970

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
15

> <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>
21  1  6
23  1  6
33  10  6
24  13  5
29  14  5
31  15  6
27  35  5
20  3  5
30  3  6
34  37  5
22  5  5
25  6  5
26  7  6
28  8  6
32  9  5

$$$$