Mrv1718011131818412D          

 31 33  0  0  0  0            999 V2000
    0.7326    1.8563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7326    1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0180    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180    0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6965    1.8563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6965    1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4471    2.2689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109    2.2689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1255   -0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8400    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8400   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5546    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5546   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1617   -0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8762    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762   -1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5907    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5907   -0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4471   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762   -1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617   -2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7583   -1.3691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690    1.4438    0.0000 N   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  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  1  7  1  1  0  0  0
  5  8  1  1  0  0  0
  6  9  1  6  0  0  0
  4 10  1  1  0  0  0
  2 11  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 12  9  1  6  0  0  0
 13 18  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 19 11  1  1  0  0  0
 20 25  1  1  0  0  0
 22 26  1  6  0  0  0
 27 26  1  0  0  0  0
 24 28  1  1  0  0  0
 24 29  1  6  0  0  0
 16 30  1  1  0  0  0
 31 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04729

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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/h8-18,24-27H,3-7,20-23H2,1-2H3/t8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1

> <INCHI_KEY>
VEGXETMJINRLTH-BOZYPMBZSA-N

> <FORMULA>
C19H39N5O7

> <MOLECULAR_WEIGHT>
449.5423

> <EXACT_MASS>
449.284948627

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
47.351159350515935

> <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

> <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>
213.72

> <JCHEM_REFRACTIVITY>
108.8273

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gentamicin C1A

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04729

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Gentamicin C1a

> <SYNONYMS>
Gentamycin C12

> <SALTS>
Gentamicin c1a sulfate

$$$$