20382
  -OEChem-04262403132D

 39 42  0     1  0  0  0  0  0999 V2000
    6.3420   -0.2314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5852   -0.9357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4211    1.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9656    0.3340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7200   -1.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896   -2.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    2.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5566    2.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985   -0.4764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9941   -0.0171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9941    0.9015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9949    1.3200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5852   -0.0171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7896    0.4422    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0156    0.6464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9941   -0.9357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7896   -1.3950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1985    1.3609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7611    1.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482    1.7498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0744    2.1663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4002   -0.2583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3876    0.9142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800   -0.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616    1.6709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985   -1.0964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0878    0.7860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368    1.5431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0005    1.4383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4278    0.7473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187   -2.0484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3266   -2.7050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616    2.6709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188    2.7050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.1371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  1  0  0  0  0
  3 32  1  0  0  0  0
 17  4  1  6  0  0  0
  4 33  1  0  0  0  0
 18  5  1  1  0  0  0
  5 34  1  0  0  0  0
 19  6  1  6  0  0  0
  6 35  1  0  0  0  0
 20  7  1  6  0  0  0
  7 36  1  0  0  0  0
  8 21  1  0  0  0  0
  8 37  1  0  0  0  0
 12  9  1  6  0  0  0
  9 22  1  0  0  0  0
  9 29  1  0  0  0  0
 10 20  1  0  0  0  0
 10 22  2  0  0  0  0
 11 22  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 23  1  6  0  0  0
 14 17  1  0  0  0  0
 14 24  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  6  0  0  0
 16 26  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20382

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
562

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzPAAAAAAAAAAAAAAAAAAAAAAAAAA0SJECAAAAAACAAAAAHgAQCAAADdzhgAYBCALABgAgAAAAJAAAAAEAAAABAAAAAACTEAIAyAAmQAAHEAIXAAHw8P8OgAAAAAAAAADSgAYUADSgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,5R,6R,7S,9R,11S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,5R,6R,7S,9R,11S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,5<I>R</I>,6<I>R</I>,7<I>S</I>,9<I>R</I>,11<I>S</I>,13<I>S</I>,14<I>S</I>)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1<SUP>7,11</SUP>.0<SUP>1,6</SUP>]tetradec-3-ene-5,9,12,13,14-pentol

> <PUBCHEM_IUPAC_NAME>
(1R,5R,6R,7S,9R,11S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,5R,6R,7S,9R,11S,13S,14S)-3-azanyl-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,5R,6R,7S,9R,11S,13S,14S)-3-amino-14-methylol-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3?,4+,5+,6-,7+,9+,10-,11-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CFMYXEVWODSLAX-XMVQEDPJSA-N

> <PUBCHEM_XLOGP3_AA>
-5.9

> <PUBCHEM_EXACT_MASS>
319.10156451

> <PUBCHEM_MOLECULAR_FORMULA>
C11H17N3O8

> <PUBCHEM_MOLECULAR_WEIGHT>
319.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1(C2C3C(N=C(NC34C(C1OC(C4O)(O2)O)O)N)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@]1([C@@H]2[C@@H]3[C@H](N=C(N[C@]34[C@@H]([C@@](O2)(O[C@H]1C4O)O)O)N)O)O)O

> <PUBCHEM_CACTVS_TPSA>
190

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
319.10156451

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  23  6
14  24  6
15  25  6
16  3  3
17  4  6
18  5  5
19  6  6
20  7  6
12  9  6

$$$$