Mrv1909 05201915282D          

 29 33  0  0  1  0            999 V2000
   -7.4340    2.6420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7195    2.2295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0050    2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0050    3.4670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2906    2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5761    2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8616    2.2295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8616    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5761    0.9920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2906    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1471    0.9920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935    1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2539    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0609    0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15419

> <DATABASE_NAME>
drugbank

> <SMILES>
ONC(=O)C1=CN=C(N=C1)N1C[C@H]2[C@@H](C1)[C@@H]2NCC1=NC2=CC=C(F)C=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19FN6O2/c21-13-2-4-17-11(5-13)1-3-14(25-17)8-22-18-15-9-27(10-16(15)18)20-23-6-12(7-24-20)19(28)26-29/h1-7,15-16,18,22,29H,8-10H2,(H,26,28)/t15-,16+,18+

> <INCHI_KEY>
QRGHOAATPOLDPF-VQFNDLOPSA-N

> <FORMULA>
C20H19FN6O2

> <MOLECULAR_WEIGHT>
394.41

> <EXACT_MASS>
394.155352039

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
40.643015619393594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R,5S,6R)-6-{[(6-fluoroquinolin-2-yl)methyl]amino}-3-azabicyclo[3.1.0]hexan-3-yl]-N-hydroxypyrimidine-5-carboxamide

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
0.49679420314820816

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.215957665154736

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.894967955245235

> <JCHEM_PKA_STRONGEST_BASIC>
8.242523529997463

> <JCHEM_POLAR_SURFACE_AREA>
103.27

> <JCHEM_REFRACTIVITY>
104.153

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.34e-02 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>
DB15419

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Nanatinostat

> <SYNONYMS>
Nanatinostat

$$$$