Mrv1718011071815382D          

 39 43  0  0  0  0            999 V2000
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   -1.5900   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7726    0.1292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0190   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052   -1.0267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0190    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0190    2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533    2.6812    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9122   -1.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3247   -0.4838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9442    0.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997    0.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2142    0.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2142   -0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997   -1.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853   -0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853    0.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997   -1.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997    1.3601    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997    2.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247    1.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747    1.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  6  2  0  0  0  0
  3  2  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
 25  4  1  6  0  0  0
  6  7  1  0  0  0  0
  7  4  2  0  0  0  0
  8 10  1  1  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 13 24  1  0  0  0  0
 13  8  1  0  0  0  0
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 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 15 24  1  0  0  0  0
 16 14  1  0  0  0  0
 16 12  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 19  2  0  0  0  0
 22 23  1  0  0  0  0
 22 21  1  0  0  0  0
 24 22  2  0  0  0  0
 25 23  1  0  0  0  0
 26 11  1  0  0  0  0
 27 26  2  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002816

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1)S(O)(=O)=O.CN1N=CN=C1[C@@H]1[C@H](NC2=C3C1=NNC(=O)C3=CC(F)=C2)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H14F2N6O.C7H8O3S/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28;1-6-2-4-7(5-3-6)11(8,9)10/h2-8,15-16,24H,1H3,(H,26,28);2-5H,1H3,(H,8,9,10)/t15-,16-;/m1./s1

> <INCHI_KEY>
QUQKKHBYEFLEHK-QNBGGDODSA-N

> <FORMULA>
C26H22F2N6O4S

> <MOLECULAR_WEIGHT>
552.56

> <EXACT_MASS>
552.139130712

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
35.824518499075346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(1-methyl-1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.3.1.0^{5,13}]trideca-1,5,7,9(13)-tetraen-4-one; 4-methylbenzene-1-sulfonic acid

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.111473602333333

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.438530829032295

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.482976089480937

> <JCHEM_PKA_STRONGEST_BASIC>
1.4523061925131

> <JCHEM_POLAR_SURFACE_AREA>
84.2

> <JCHEM_REFRACTIVITY>
111.27019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.0^{5,13}]trideca-1,5,7,9(13)-tetraen-4-one; para-toluene sulfonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002816

> <NAME>
Talazoparib tosylate

> <DRUG_DRUGBANK_ID>
DB11760

> <DRUG_NAME>
Talazoparib

> <CAS_NUMBER>
1373431-65-2

> <UNII>
02WK9U5NZC

$$$$