Mrv1652301121721422D          

 39 41  0  0  1  0            999 V2000
   -3.0313   -1.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168   -1.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168   -0.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024   -0.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879   -0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879   -1.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024   -1.7744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734   -1.7744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410   -1.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -1.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -2.5994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700   -3.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700   -3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -4.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410   -3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410   -3.0119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1734   -2.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734   -0.1244    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024    0.7006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879    1.1131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879    1.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024    2.3506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734    2.3506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1734    3.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273    4.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4342    4.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467    3.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947    3.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410    1.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410    1.1131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -0.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734    0.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5057   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557    0.0000    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  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 11  1  6  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
  5 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 21  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 31 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002104

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.CC1=NC(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)=C(F)C(=N1)N1CCN2CCOC[C@@H]2C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H34FN7O4.CH4O3S/c1-15-24-20(19(23)21(25-15)29-7-6-28-8-9-34-13-18(28)12-29)26-27-22(32)17(11-30(33)14-31)10-16-4-2-3-5-16;1-5(2,3)4/h14,16-18,33H,2-13H2,1H3,(H,27,32)(H,24,25,26);1H3,(H,2,3,4)/t17-,18+;/m1./s1

> <INCHI_KEY>
UNGNACZMQRGYNV-URBRKQAFSA-N

> <FORMULA>
C23H38FN7O7S

> <MOLECULAR_WEIGHT>
575.66

> <EXACT_MASS>
575.253745929

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
50.59944584423099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R)-2-(N'-{6-[(9aS)-octahydropyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoro-2-methylpyrimidin-4-yl}hydrazinecarbonyl)-2-(cyclopentylmethyl)ethyl]-N-hydroxyformamide; methanesulfonic acid

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.6403421311877842

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.275819234107963

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.416131856931212

> <JCHEM_PKA_STRONGEST_BASIC>
7.0881821336015

> <JCHEM_POLAR_SURFACE_AREA>
123.16000000000001

> <JCHEM_REFRACTIVITY>
126.00389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R)-2-(N'-{6-[(9aS)-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoro-2-methylpyrimidin-4-yl}hydrazinecarbonyl)-2-(cyclopentylmethyl)ethyl]-N-hydroxyformamide; methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002104

> <NAME>
Lanopepden Mesylate

> <DRUG_DRUGBANK_ID>
DB11912

> <DRUG_NAME>
Lanopepden

> <CAS_NUMBER>
1441390-17-5

> <UNII>
YW25HPP501

$$$$