Mrv1909 05201914482D          

 33 35  0  0  1  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3819   -4.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.9820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6119   -5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -5.5632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7679   -4.8096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2830   -4.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884   -4.7233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9240   -3.9697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733   -5.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -6.1445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2227   -6.8119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -6.2307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5817   -6.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -7.6518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8871   -7.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721   -8.2330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1925   -8.1468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5281   -7.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6775   -8.8142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0365   -8.9867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5214   -9.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160   -9.0729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8805   -9.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -8.4055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9106   -8.4917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.9820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1830   -5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -4.1974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7376   -3.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  6  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  6  0  0  0
 16 14  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  1  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  1  0  0  0
 20 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 18  1  0  0  0  0
 28 29  1  1  0  0  0
 30  6  1  0  0  0  0
 30 31  1  6  0  0  0
 32 30  1  0  0  0  0
  4 32  1  0  0  0  0
 32 33  1  6  0  0  0
M  END
> <DATABASE_ID>
DB15080

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H38N4O10/c1-4(20)14-12(28)13(29)19(30-14)33-17-9(25)6(21)3-7(22)16(17)32-18-8(23)10(26)11(27)15(31-18)5(2)24/h4-19,24-29H,3,20-23H2,1-2H3/t4-,5-,6-,7+,8-,9+,10-,11+,12+,13-,14-,15-,16-,17-,18-,19+/m1/s1

> <INCHI_KEY>
KJBRSTPUILEBDR-YBNFDXCTSA-N

> <FORMULA>
C19H38N4O10

> <MOLECULAR_WEIGHT>
482.531

> <EXACT_MASS>
482.25879344

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
48.09313465947009

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-5-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2-{[(2S,3R,4S,5R)-5-[(1R)-1-aminoethyl]-3,4-dihydroxyoxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-5.597428457666666

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
12.955715941843314

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.192570228391949

> <JCHEM_PKA_STRONGEST_BASIC>
9.710182876937566

> <JCHEM_POLAR_SURFACE_AREA>
262.38

> <JCHEM_REFRACTIVITY>
109.00960000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.84e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15080

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
ELX-02

$$$$