Mrv1909 05201915052D          

 28 31  0  0  0  0            999 V2000
   -4.0920    3.9365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3218    3.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6807    4.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928    2.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4577    2.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    1.6367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016    1.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7761    2.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034    1.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2065    1.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6231    0.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366   -0.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533   -0.6968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.0666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7103   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.2334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -3.0584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103   -0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968    0.3136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802    0.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8771    0.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906   -0.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072   -0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207   -1.4937    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6335   -0.3270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2169    0.2564    0.0000 C   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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  1  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  2  0  0  0  0
  9 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15256

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C1=CN(C=C1)C1=CN=C(NC[C@@]2(C[C@H](F)C2)C2=NC=CC=C2F)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18F2N6O/c20-13-6-19(7-13,16-15(21)2-1-4-23-16)11-26-18-24-8-14(9-25-18)27-5-3-12(10-27)17(22)28/h1-5,8-10,13H,6-7,11H2,(H2,22,28)(H,24,25,26)/t13-,19-

> <INCHI_KEY>
MQXWPWOCXGARRK-HJGJAMNPSA-N

> <FORMULA>
C19H18F2N6O

> <MOLECULAR_WEIGHT>
384.391

> <EXACT_MASS>
384.15101555

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.17863377107241

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-({[(1r,3r)-3-fluoro-1-(3-fluoropyridin-2-yl)cyclobutyl]methyl}amino)pyrimidin-5-yl]-1H-pyrrole-3-carboxamide

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.5656623696666663

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.022128694791895

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.193223957853979

> <JCHEM_PKA_STRONGEST_BASIC>
3.281283320651841

> <JCHEM_POLAR_SURFACE_AREA>
98.72

> <JCHEM_REFRACTIVITY>
110.39389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.40e-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>
DB15256

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Reldesemtiv

> <SYNONYMS>
CK-2127107; CK2127107; Reldesemtiv

$$$$