Mrv1909 03082000432D          

 34 38  0  0  0  0            999 V2000
   10.4970    4.4104    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4970    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2115    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2115    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4970    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4970    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2115    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6404    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6404   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3549   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2115   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4970   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4970   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2115   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1400    2.0930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6551    2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1400    3.4279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301    2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0051    2.7604    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301    3.5854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301    1.9354    0.0000 F   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  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 17  1  0  0  0  0
 12 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  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  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15637

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=C(CC2=NNC(=O)C3=CC=CC=C23)C=C1C(=O)N1CCN2N=C(N=C2C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C22H16F4N6O2/c23-16-6-5-12(10-17-13-3-1-2-4-14(13)19(33)29-28-17)9-15(16)20(34)31-7-8-32-18(11-31)27-21(30-32)22(24,25)26/h1-6,9H,7-8,10-11H2,(H,29,33)

> <INCHI_KEY>
XJGXCBHXFWBOTN-UHFFFAOYSA-N

> <FORMULA>
C22H16F4N6O2

> <MOLECULAR_WEIGHT>
472.404

> <EXACT_MASS>
472.127086431

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.08446837205728637

> <JCHEM_AVERAGE_POLARIZABILITY>
42.459135513136005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({4-fluoro-3-[2-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]phenyl}methyl)-1,2-dihydrophthalazin-1-one

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
3.072922720666666

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.962529272196766

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0900048180725646

> <JCHEM_POLAR_SURFACE_AREA>
92.48

> <JCHEM_REFRACTIVITY>
125.48910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({4-fluoro-3-[2-(trifluoromethyl)-5H,6H,8H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]phenyl}methyl)-2H-phthalazin-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15637

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Fluzoparib

> <INTERNATIONAL_BRANDS>
Fuzuopali

$$$$