Mrv1909 05201915032D          

 37 41  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -0.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653    0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499    0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8214    1.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083    2.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237    1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522    0.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3798    2.8223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3360    3.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229    4.4363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383    4.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668    3.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944    5.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791    5.4982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8506    6.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375    6.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090    7.6641    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529    6.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813    5.7953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    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  1  0  0  0  0
  3  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  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
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
  6 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15245

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(C)=CC(=C1C(=O)C(=O)NC1=CC=C(C=C1)N1CCN(CC1)C1=NC=C(F)C=N1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H27FN6O2/c1-19-16-24(20-6-4-3-5-7-20)25(33(19)2)26(36)27(37)32-22-8-10-23(11-9-22)34-12-14-35(15-13-34)28-30-17-21(29)18-31-28/h3-11,16-18H,12-15H2,1-2H3,(H,32,37)

> <INCHI_KEY>
SUFPWYYDCOKDLL-UHFFFAOYSA-N

> <FORMULA>
C28H27FN6O2

> <MOLECULAR_WEIGHT>
498.562

> <EXACT_MASS>
498.217952296

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
52.98638503315574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1,5-dimethyl-3-phenyl-1H-pyrrol-2-yl)-N-{4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl}-2-oxoacetamide

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
4.739398609333334

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.287209412142646

> <JCHEM_PKA_STRONGEST_BASIC>
2.6578712439674224

> <JCHEM_POLAR_SURFACE_AREA>
83.36

> <JCHEM_REFRACTIVITY>
144.15579999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-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>
DB15245

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Olorofim

> <SYNONYMS>
Olorofim

$$$$