Mrv1909 11062000272D          

 40 43  0  0  0  0            999 V2000
    2.8533   -1.4685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5654   -1.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773   -1.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403   -1.0555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1403   -0.2297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8560    0.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.1880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4288    1.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -0.2297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0028    0.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -1.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -1.8620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128   -1.8620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4400   -2.2719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1485   -1.8506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1485   -1.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232   -0.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7128   -1.0331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7128   -0.2058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232    0.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363    0.6200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1363    1.4459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4206    1.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8477    1.8588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5593    1.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5593    0.6200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2773    0.2058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8477    0.2070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8477   -0.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8477    2.6847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1335    3.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363   -0.2058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671   -2.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5816   -1.8355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400   -3.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128   -2.6837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -1.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403   -1.8814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533   -2.2944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  9  7  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 13  1  0  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 17 21  1  1  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 22  1  0  0  0  0
 29 30  1  1  0  0  0
 25 31  1  6  0  0  0
 31 32  1  0  0  0  0
 22 33  1  1  0  0  0
 15 34  1  1  0  0  0
 34 35  1  0  0  0  0
 14 36  1  1  0  0  0
 13 37  1  6  0  0  0
 11 38  1  0  0  0  0
 38  4  1  0  0  0  0
  4 39  1  6  0  0  0
  1 40  1  6  0  0  0
M  END
> <DATABASE_ID>
DB11520

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12OC3(O[C@]1([H])[C@H](O[C@]1([H])[C@@H](O)[C@H](N)C[C@H](NC)[C@H]1O)O[C@H](CO)[C@@H]2O)O[C@]([H])([C@@H](N)CO)[C@H](O)[C@H](O)[C@H]3O

> <INCHI_IDENTIFIER>
InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6+,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20?/m1/s1

> <INCHI_KEY>
GRRNUXAQVGOGFE-HUCHGKBZSA-N

> <FORMULA>
C20H37N3O13

> <MOLECULAR_WEIGHT>
527.524

> <EXACT_MASS>
527.232638263

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.654678383563025

> <JCHEM_AVERAGE_POLARIZABILITY>
50.66168309762969

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-{[(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-[(1S)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol

> <ALOGPS_LOGP>
-2.92

> <JCHEM_LOGP>
-6.371839092666666

> <ALOGPS_LOGS>
-0.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
3

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
12.7002703200608

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.405560962123007

> <JCHEM_PKA_STRONGEST_BASIC>
9.550980648647341

> <JCHEM_POLAR_SURFACE_AREA>
272.06

> <JCHEM_REFRACTIVITY>
114.05379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e+02 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>
DB11520

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Hygromycin B

$$$$