Mrv1718006261815502D          

 47 48  0  0  0  0            999 V2000
    1.3293   -2.2687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0438   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -1.8562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0995   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293   -3.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148    1.4437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0995    1.8562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8140    1.4437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8140    0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0995    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995    2.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285   -2.2687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5285   -3.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430   -1.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5285   -0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5285    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140   -1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0995   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140   -1.8562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7582    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6719   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6719   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3864   -0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8153   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5298   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1008   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1008   -0.2062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3864    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393    1.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520    2.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7048   -0.2085    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7048   -1.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7048    0.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5298   -0.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8797   -0.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  1  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 26  9  1  6  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  1  0  0  0
 15 16  1  0  0  0  0
 15 14  1  0  0  0  0
 15 23  1  6  0  0  0
 17 36  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  1  0  0  0
 24 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  4  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 32  1  0  0  0  0
 22 23  1  6  0  0  0
 21 37  1  1  0  0  0
 37 31  1  0  0  0  0
 14 38  1  6  0  0  0
 32 39  1  1  0  0  0
 32 40  1  6  0  0  0
 12 41  1  1  0  0  0
 12 42  1  6  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 43 46  2  0  0  0  0
 43 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002742

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.[H][C@](O)(CCN)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CNCCO)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H48N6O10.H2O4S/c1-25(37)11-38-24(18(35)21(25)29-2)41-20-15(31-22(36)16(33)5-6-26)9-14(28)19(17(20)34)40-23-13(27)4-3-12(39-23)10-30-7-8-32;1-5(2,3)4/h3,13-21,23-24,29-30,32-35,37H,4-11,26-28H2,1-2H3,(H,31,36);(H2,1,2,3,4)/t13-,14+,15-,16+,17+,18-,19-,20+,21-,23-,24-,25+;/m1./s1

> <INCHI_KEY>
SFTBRKHJMASSAP-BGJNVEJLSA-N

> <FORMULA>
C25H50N6O14S

> <MOLECULAR_WEIGHT>
690.76

> <EXACT_MASS>
690.310571488

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
61.954357754761304

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-{[(2S,3R)-3-amino-6-{[(2-hydroxyethyl)amino]methyl}-3,4-dihydro-2H-pyran-2-yl]oxy}-2-{[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy}-3-hydroxycyclohexyl]-2-hydroxybutanamide; sulfuric acid

> <ALOGPS_LOGP>
-2.16

> <JCHEM_LOGP>
-6.099558393999999

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
13.00596581741161

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.484452913977417

> <JCHEM_PKA_STRONGEST_BASIC>
9.89305418917186

> <JCHEM_POLAR_SURFACE_AREA>
269.28999999999996

> <JCHEM_REFRACTIVITY>
145.0941

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
plazomicin; sulfuric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002742

> <NAME>
Plazomicin sulfate

> <DRUG_DRUGBANK_ID>
DB12615

> <DRUG_NAME>
Plazomicin

> <CAS_NUMBER>
1380078-95-4

> <UNII>
A78L6MT746

$$$$