Mrv1909 11062000132D          

 37 39  0  0  0  0            999 V2000
   -1.2373   -0.9405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4138   -0.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469   -1.6553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6511    0.5977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9364    1.8350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0041   -1.6512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2415   -2.3660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9364    1.0073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4179   -2.3660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0199    1.5341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6103    2.2488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6511   -0.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434    1.5341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2173    2.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572    2.2488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3617    1.0073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6511    2.2530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0157    2.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3617    1.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434    2.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746   -1.6553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235   -1.6553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2572    0.8192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061    0.8192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6553   -3.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041   -3.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173    0.5935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0808    0.5935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511    3.0849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679    2.6668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -0.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679    1.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808    0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650   -0.9405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1922    2.9679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012   -0.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4 12  1  6  0  0  0
  5  8  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12  1  1  0  0  0  0
 13 10  1  0  0  0  0
  5 14  1  6  0  0  0
 15 20  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18 11  1  0  0  0  0
 19 16  1  0  0  0  0
 20 18  1  0  0  0  0
  3 21  1  1  0  0  0
 22  6  1  0  0  0  0
 13 23  1  6  0  0  0
 10 24  1  1  0  0  0
  7 25  1  6  0  0  0
  9 26  1  1  0  0  0
  8 27  1  1  0  0  0
 16 28  1  1  0  0  0
 17 29  1  1  0  0  0
 15 30  1  6  0  0  0
 22 31  1  6  0  0  0
 15 32  1  1  0  0  0
 33 23  1  0  0  0  0
 34 22  1  0  0  0  0
  1 35  1  6  0  0  0
 11 36  1  6  0  0  0
  6 37  1  1  0  0  0
  9  7  1  0  0  0  0
 17 19  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04263

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@@]3([H])OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O[C@]([H])([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]1N

> <INCHI_IDENTIFIER>
InChI=1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/t6-,7+,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-,18-,19-,20+/m1/s1

> <INCHI_KEY>
BRZYSWJRSDMWLG-DJWUNRQOSA-N

> <FORMULA>
C20H40N4O10

> <MOLECULAR_WEIGHT>
496.5524

> <EXACT_MASS>
496.27444352

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.0018950956668125

> <JCHEM_AVERAGE_POLARIZABILITY>
50.29107025343376

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-5-amino-6-{[(1R,2S,3S,4R,6S)-4,6-diamino-3-{[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol

> <ALOGPS_LOGP>
-2.41

> <JCHEM_LOGP>
-5.300846420333334

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
4

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
12.91577550005399

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.420529034974097

> <JCHEM_PKA_STRONGEST_BASIC>
9.602202938167531

> <JCHEM_POLAR_SURFACE_AREA>
248.39

> <JCHEM_REFRACTIVITY>
114.00359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.83e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-5-amino-6-{[(1R,2S,3S,4R,6S)-4,6-diamino-3-{[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04263

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01586

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Geneticin

$$$$