71308479
    alatis_output_mol

 82 82  0  0  1  0  0  0  0  0999 V2000
    0.4725    1.0378  -13.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535   -2.5415   -8.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4707    1.0006   -2.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264    3.9423   -7.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490   -3.3732   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122    0.6545   -2.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495    0.3926  -12.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3544   -1.9087  -10.0187 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4715    0.2326   -1.8173 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0560    2.5161   -7.6764 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2046   -2.4906   -0.4828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0794    0.1875   -3.5831 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0124   -0.5178  -10.2130 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0943   -1.0660   -2.5406 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3592    1.7487   -8.9869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3156   -0.9788   -4.5249 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9527   -1.8149   -4.0824 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9476   -1.8848   -1.8852 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7204    0.3413   -8.9737 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0330   -1.2877   -5.1876 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0859   -0.7098   -2.9796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1348   -1.4322   -7.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4463   -1.5944   -7.5309 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4789    0.1099  -11.4224 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521    1.9219   -3.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054    4.6301   -6.5144 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4565   -3.9299    0.9565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534   -0.3128   -2.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4533    0.1622  -12.6048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905   -2.7910  -11.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0885   -0.0257   -0.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548    2.6378   -7.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700   -1.4792    0.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2346   -1.9132   -2.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7755    1.6549   -9.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105   -2.1444   -3.8307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458   -2.1376   -4.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7801   -2.4946   -7.1726 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5539   -0.2215   -7.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355   -0.1531   -2.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7279   -1.1327   -1.7674 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3365   -7.7730 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9924   -2.1873   -6.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521    1.3132  -14.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200    1.9442  -13.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2764    0.3390  -14.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277   -2.7740   -8.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2589   -3.5124   -8.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5155    0.6467   -2.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136    3.9465   -7.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825    4.5138   -8.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702   -4.1786   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3663   -2.7857   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    1.5709   -2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506    0.8625   -3.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383   -1.8016  -10.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989    0.8775   -1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5012    2.0112   -6.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271   -3.0939   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418    1.0313   -4.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -0.6598  -10.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773   -0.7608   -3.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403    2.3029   -9.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0928   -0.7022   -5.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5709   -2.7465   -3.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7661   -2.7740   -2.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547    0.5229   -8.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4963   -0.3557   -5.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6761    0.1210   -3.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5298    0.1979  -11.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546    4.4407   -6.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639   -4.7700    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9196   -1.1666   -2.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026   -2.5953  -11.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3641   -0.3241    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7345    1.7298   -7.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757   -1.9889    1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9230   -1.6674   -2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0535    2.3991   -9.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663   -2.8126   -4.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -1.8508   -5.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187    1.0666    0.9474 Na  0  3  0  0  0 15  0  0  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  0  0  0  0
  2 48  1  0  0  0  0
  3 49  1  0  0  0  0
  4 50  1  0  0  0  0
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  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8 13  1  6  0  0  0
  8 30  1  0  0  0  0
  8 56  1  0  0  0  0
  9  3  1  0  0  0  0
  9 31  1  0  0  0  0
  9 57  1  1  0  0  0
 10  4  1  0  0  0  0
 10 32  1  0  0  0  0
 10 58  1  1  0  0  0
 11  5  1  0  0  0  0
 11 18  1  0  0  0  0
 11 33  1  0  0  0  0
 11 59  1  1  0  0  0
 12  6  1  0  0  0  0
 12 60  1  6  0  0  0
 13 19  1  1  0  0  0
 13 24  1  0  0  0  0
 13 61  1  0  0  0  0
 14  9  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 14 62  1  6  0  0  0
 15 10  1  0  0  0  0
 15 35  1  0  0  0  0
 15 63  1  6  0  0  0
 16 12  1  1  0  0  0
 16 36  1  0  0  0  0
 16 64  1  0  0  0  0
 17 20  1  6  0  0  0
 17 37  1  0  0  0  0
 17 65  1  0  0  0  0
 18 41  1  0  0  0  0
 18 66  1  6  0  0  0
 19 15  1  0  0  0  0
 19 67  1  1  0  0  0
 20 16  1  1  0  0  0
 20 43  1  0  0  0  0
 20 68  1  0  0  0  0
 21 17  1  6  0  0  0
 21 41  1  0  0  0  0
 21 69  1  0  0  0  0
 23  2  1  0  0  0  0
 23 22  1  0  0  0  0
 23 43  1  1  0  0  0
 24  7  1  0  0  0  0
 24 70  1  0  0  0  0
 25  3  2  0  0  0  0
 26  4  1  0  0  0  0
 26 71  1  0  0  0  0
 27  5  1  0  0  0  0
 27 72  1  0  0  0  0
 28  6  1  0  0  0  0
 28 73  1  0  0  0  0
 29  7  2  0  0  0  0
 30 74  1  0  0  0  0
 31 75  1  0  0  0  0
 32 76  1  0  0  0  0
 33 77  1  0  0  0  0
 34 78  1  0  0  0  0
 35 79  1  0  0  0  0
 36 80  1  0  0  0  0
 37 81  1  0  0  0  0
 38 22  1  0  0  0  0
 39 22  2  0  0  0  0
 40 12  1  0  0  0  0
 40 21  1  0  0  0  0
 42 19  1  0  0  0  0
 42 23  1  0  0  0  0
M  CHG  2  82   1  38  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
71308479

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
934

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
19

>  <PUBCHEM_CACTVS_HBOND_DONOR>
12

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6PiAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAQCAAACDzxgAcCCALABgAIAAmQmAIAAAAAAAAAAIFIAAATEBYAgAQnQAAHNgCXAAH6/a/QAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(1R,2R,3R)-1-[(1R)-1,2-dihydroxyethyl]-2,3-dihydroxy-4-oxo-butoxy]-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
sodium;(2S,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy-4-oxanyl]oxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-2-oxanecarboxylate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;(2<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-5-acetamido-2-[(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1<I>R</I>,2<I>R</I>)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

>  <PUBCHEM_IUPAC_NAME>
sodium;(2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;(2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[(2R,3R,4R,5R)-1,2,4,5-tetrakis(oxidanyl)-6-oxidanylidene-hexan-3-yl]oxy-oxan-4-yl]oxy-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(1R,2R,3R)-1-[(1R)-1,2-dihydroxyethyl]-2,3-dihydroxy-4-keto-butoxy]-3,5-dihydroxy-6-methylol-tetrahydropyran-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H39NO19.Na/c1-7(29)24-13-8(30)2-23(22(38)39,42-19(13)15(35)10(32)4-26)43-20-16(36)12(6-28)40-21(17(20)37)41-18(11(33)5-27)14(34)9(31)3-25;/h3,8-21,26-28,30-37H,2,4-6H2,1H3,(H,24,29)(H,38,39);/q;+1/p-1/t8-,9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19+,20-,21-,23-;/m0./s1

>  <PUBCHEM_IUPAC_INCHIKEY>
LTWFUJWFLMHANB-TZCPRLTCSA-M

>  <PUBCHEM_EXACT_MASS>
655.193572

>  <PUBCHEM_MOLECULAR_FORMULA>
C23H38NNaO19

>  <PUBCHEM_MOLECULAR_WEIGHT>
655.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)[O-])OC2C(C(OC(C2O)OC(C(CO)O)C(C(C=O)O)O)CO)O)O.[Na+]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)[O-])O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)O)O.[Na+]

>  <PUBCHEM_CACTVS_TPSA>
346

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
655.193572

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
44

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_NONSTANDARDBOND>
1  11  7

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
33  10  6
39  15  5
40  16  6
41  18  5
23  21  6
24  46  6
22  3  5
27  3  5
31  35  5
25  5  5
32  6  5
36  6  6
28  7  5
29  8  6
30  9  5

$$$$

