439581
  -OEChem-02210611282D

 69 71  0     1  0  0  0  0  0999 V2000
    7.0420    1.2785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1760    0.7785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0420    2.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9080    0.7785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1760   -0.2215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3100    1.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    2.7785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9080   -0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7741    1.2785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -0.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420   -0.7215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3100    2.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    3.7785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8101   -1.5875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5421   -1.5874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439    2.7785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3100    4.2785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0420    4.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -2.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -1.5875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4439    3.7785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5779    2.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    5.2785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -3.3195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3100   -2.4536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3100   -0.7214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779    4.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119    2.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101   -3.3196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3100   -4.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101   -4.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -5.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5790    1.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391    0.4685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4450    0.4685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   -0.8415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    0.9685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7129    3.0885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1201   -0.8041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5186   -0.1138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3110    0.9685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7741    1.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6036   -1.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7129    3.4685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -1.0506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1620   -1.5875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321   -2.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439    2.1585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8469    4.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420    4.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900   -1.5875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070    3.4685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1794    1.8036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9765    1.8036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    5.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8469    5.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300   -3.3195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.9905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -0.7214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779    4.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    2.4685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1201   -3.8565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7849   -4.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7849   -3.7870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -4.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200   -5.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900   -5.0516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  1 34  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  2 35  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  4 36  1  0  0  0  0
  5 10  1  1  0  0  0
  5 11  1  0  0  0  0
  5 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 39  1  1  0  0  0
  8 11  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  6  0  0  0
 11 44  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 13 45  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 46  1  6  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  1  0  0  0
 16 49  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  1  1  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  1  0  0  0
 20 52  1  0  0  0  0
 21 27  1  6  0  0  0
 21 53  1  0  0  0  0
 22 28  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  6  0  0  0
 24 58  1  0  0  0  0
 25 29  1  0  0  0  0
 25 31  1  6  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 32  1  1  0  0  0
 29 63  1  0  0  0  0
 30 33  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
439581

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
11

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQC8e/AAAAAAAAAAAAAAAAAAAAAASDQAAAAAAIAAAAAAHgAAAAAIEADxPAgACAAHgAAGQAAAAAAAAAAAAAAAAAAAgAAAEBMAAADAAAIHAEAjAAcAEK3w8AEAAAAAAAAAAACAAACgAAgUAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-cyclohexyl]oxy-oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-cyclohexyl]oxy-oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]tetrahydropyran-3,4,5-triol

> <PUBCHEM_NIST_INCHI>
InChI=1/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7+,8-,9+,10-,11+,12+,13-,14-,15+,16-,17+,18-/m1/s1

> <PUBCHEM_CACTVS_XLOGP>
-7.936

> <PUBCHEM_OPENEYE_MF>
C18H36N4O11

> <PUBCHEM_OPENEYE_MW>
484.499

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)O)O)OC3C(C(C(C(O3)CO)O)N)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)N)O)N

> <PUBCHEM_CACTVS_TPSA>
282.61

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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_SUBSTANCE_ID>
4946

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C01822

> <PUBCHEM_SUBSTANCE_SYNONYM>
59-01-8
C01822
Kanamycin A

> <PUBCHEM_GENERIC_REGISTRY_NAME>
59-01-8

> <PUBCHEM_XREF_EXT_ID>
C01822

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C01822

> <PUBCHEM_CID_ASSOCIATIONS>
439581  1

> <PUBCHEM_BONDANNOTATIONS>
1  3  5
11  15  6
13  18  6
14  46  6
16  22  5
17  23  5
2  6  6
20  26  5
21  27  6
24  30  6
25  31  6
29  32  5
4  9  6
5  10  5
7  39  5

$$$$