Mrv1909 05201914262D          

 22 26  0  0  1  0            999 V2000
    2.6740    0.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790   -0.7037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5552   -0.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2948   -0.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756   -1.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3624   -1.4341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215   -2.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528   -2.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6762   -2.8539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -3.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357   -2.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164   -2.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565   -1.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9143   -1.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612   -0.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277   -0.0357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546   -0.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7137   -1.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5648   -0.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044   -0.0671    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5117   -1.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
  8 18  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14769

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@]12CCCN1CC1=NNC(=O)C3=C4C(NC2=C14)=CC(F)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C16H15FN4O/c1-16-3-2-4-21(16)7-11-13-12-9(15(22)20-19-11)5-8(17)6-10(12)18-14(13)16/h5-6,18H,2-4,7H2,1H3,(H,20,22)/t16-/m1/s1

> <INCHI_KEY>
DENYZIUJOTUUNY-MRXNPFEDSA-N

> <FORMULA>
C16H15FN4O

> <MOLECULAR_WEIGHT>
298.321

> <EXACT_MASS>
298.122989282

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.888837985285818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_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

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.3853661493333331

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.784568669177187

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.282126054200694

> <JCHEM_PKA_STRONGEST_BASIC>
5.615115865598732

> <JCHEM_POLAR_SURFACE_AREA>
60.49

> <JCHEM_REFRACTIVITY>
81.0097

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.33e-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>
DB14769

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pamiparib

> <SYNONYMS>
Pamiparib

$$$$