Mrv1902 01291916542D          

 32 34  0  0  0  0            999 V2000
    0.4164   -0.3087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230    0.5162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2882    0.9342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1406    0.9230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2817    1.7593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1471    1.7479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4359    2.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518    0.5048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648    2.1549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930    2.1773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035    0.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7144    0.1044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7072   -0.7205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4324    0.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4179   -1.1393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1433    0.0917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1361   -0.7331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8614    0.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685    1.3230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8469   -1.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -1.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892   -1.1267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359   -0.7252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4708   -0.7252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8034   -0.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159   -1.5099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3909   -1.5099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9059   -2.1772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7008   -2.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2555   -0.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685   -1.0222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5495   -1.3116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3 11  1  6  0  0  0
  6  4  1  0  0  0  0
  4  8  1  6  0  0  0
  7  5  1  0  0  0  0
  5 10  1  1  0  0  0
  7  6  1  0  0  0  0
  6  9  1  1  0  0  0
 12 11  1  6  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 13 22  1  6  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 15 21  1  1  0  0  0
 17 16  1  0  0  0  0
 16 18  1  1  0  0  0
 17 20  1  6  0  0  0
 19 18  1  0  0  0  0
  1 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 24 30  1  6  0  0  0
 23 25  1  0  0  0  0
 27 26  1  0  0  0  0
 26 29  1  1  0  0  0
 27 23  1  0  0  0  0
 27 28  1  1  0  0  0
 31 30  1  0  0  0  0
 23 32  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03615

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)O[C@H](CO)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1

> <INCHI_KEY>
NSKGQURZWSPSBC-VVPCINPTSA-N

> <FORMULA>
C17H34N4O10

> <MOLECULAR_WEIGHT>
454.4727

> <EXACT_MASS>
454.227493328

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
44.89776055858383

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2-{[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}oxane-3,4-diol

> <ALOGPS_LOGP>
-2.92

> <JCHEM_LOGP>
-6.430578507000001

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
12.97346923745469

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.192961064467939

> <JCHEM_PKA_STRONGEST_BASIC>
9.669054121110559

> <JCHEM_POLAR_SURFACE_AREA>
262.38

> <JCHEM_REFRACTIVITY>
100.17199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lauric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03615

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02786

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Ribostamycin

> <SYNONYMS>
Ribostamicina; Ribostamycin; Ribostamycin A; Ribostamycine; Ribostamycinum; Vistamycin

> <SALTS>
Ribostamycin sulfate

$$$$