Mrv1652302241718332D          

 36 37  0  0  1  0            999 V2000
    1.7518    3.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    3.0064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5070    2.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070    1.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    1.3564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9360    1.7689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9360    2.5939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6505    3.0064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505    3.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505    1.3564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    0.5314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070    0.1189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2074    0.5314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9219    0.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219   -0.7061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2074   -1.1186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5070   -0.7061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2215   -1.1186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074   -1.9436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219   -2.3561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9219   -3.1811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6364   -3.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3508   -3.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3508   -2.3561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6364   -1.9436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653   -1.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7798   -2.3561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074   -3.5936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364   -1.1186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074    1.3564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912    3.6384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3612   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3612    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3612    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1862   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5362    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  6 10  1  1  0  0  0
  5 11  1  1  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  1  0  0  0
 16 19  1  6  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  1  0  0  0
 26 27  1  0  0  0  0
 21 28  1  6  0  0  0
 15 29  1  1  0  0  0
 13 30  1  1  0  0  0
  2 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002339

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C19H39N5O7.H2O4S/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17;1-5(2,3)4/h8-18,24-27H,3-7,20-23H2,1-2H3;(H2,1,2,3,4)/t8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-;/m0./s1

> <INCHI_KEY>
HNCAOLPMSASREN-UCMBPTNBSA-N

> <FORMULA>
C19H41N5O11S

> <MOLECULAR_WEIGHT>
547.62

> <EXACT_MASS>
547.252328334

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
47.581485230439434

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.24

> <JCHEM_LOGP>
-3.9863109476666665

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
13.159228031928965

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.548486195889797

> <JCHEM_PKA_STRONGEST_BASIC>
9.898564301835346

> <JCHEM_POLAR_SURFACE_AREA>
213.72000000000003

> <JCHEM_REFRACTIVITY>
108.82729999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gentamicin C1A; sulfuric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002339

> <NAME>
Gentamicin c1a sulfate

> <DRUG_DRUGBANK_ID>
DB04729

> <DRUG_NAME>
Gentamicin C1a

> <CAS_NUMBER>
37713-04-5

> <UNII>
S7K05PO157

$$$$