Mrv1652301121721432D          

 40 42  0  0  1  0            999 V2000
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2552    4.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5877    3.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6740    2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065    2.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4276    2.6316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0951    3.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0088    3.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9350    4.2726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6024    3.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5162    2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    2.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7625    2.6316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    1.8470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6826    1.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9925    1.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6569    0.4259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419   -0.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8063   -0.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9858   -1.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5009   -0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8365    0.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503   -1.8351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8298   -1.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4942   -2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737   -2.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3382   -3.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8231   -4.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436   -4.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9791   -3.3425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875   -4.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671   -5.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821   -4.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177   -3.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -6.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 19  1  0  0  0  0
 18 20  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
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 31 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002142

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.CS(O)(=O)=O.O=C1C=CC2=C3N1C[C@@H](CN1CCC(CC1)NCC1=CC4=C(OCCC4)C=N1)N3C(=O)C=N2

> <INCHI_IDENTIFIER>
InChI=1S/C24H28N6O3.CH4O3S.2H2O/c31-22-4-3-20-24-29(22)15-19(30(24)23(32)13-27-20)14-28-7-5-17(6-8-28)25-11-18-10-16-2-1-9-33-21(16)12-26-18;1-5(2,3)4;;/h3-4,10,12-13,17,19,25H,1-2,5-9,11,14-15H2;1H3,(H,2,3,4);2*1H2/t19-;;;/m1.../s1

> <INCHI_KEY>
MTLHHQWYERWLIX-RGFWRHHQSA-N

> <FORMULA>
C25H36N6O8S

> <MOLECULAR_WEIGHT>
580.66

> <EXACT_MASS>
580.231533317

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
49.24262854725295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-({4-[({2H,3H,4H-pyrano[2,3-c]pyridin-6-yl}methyl)amino]piperidin-1-yl}methyl)-1,4,7-triazatricyclo[6.3.1.0^{4,12}]dodeca-6,8(12),9-triene-5,11-dione methanesulfonic acid dihydrate

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
0.1628372606666659

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.62280409638048

> <JCHEM_POLAR_SURFACE_AREA>
90.37

> <JCHEM_REFRACTIVITY>
133.84359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-{[4-({2H,3H,4H-pyrano[2,3-c]pyridin-6-ylmethyl}amino)piperidin-1-yl]methyl}-1,4,7-triazatricyclo[6.3.1.0^{4,12}]dodeca-6,8(12),9-triene-5,11-dione methanesulfonic acid dihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002142

> <NAME>
Gepotidacin Mesylate

> <DRUG_DRUGBANK_ID>
DB12134

> <DRUG_NAME>
Gepotidacin

> <CAS_NUMBER>
1624306-20-2

> <UNII>
5P7X0H2O6B

$$$$