Mrv1909 11162222052D          

 42 46  0  0  1  0            999 V2000
   -5.9441    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2296    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5152    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5152   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2296   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9150    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7087    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6294    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4860    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5152    0.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9441    0.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296   -0.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9441   -0.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9441   -1.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296   -1.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5152   -1.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5152   -0.7291    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 25  1  0  0  0  0
 26 23  1  0  0  0  0
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 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 18 30  2  0  0  0  0
 13 30  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  2  0  0  0  0
  8 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
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 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003269

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=CC=C1.CN1CCN(CC1)C1=CC=C(NC2=NC=C(F)C(N[C@@H]3[C@@H]4C[C@@H](C=C4)[C@@H]3C(N)=O)=N2)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C24H30FN7O.C7H6O2/c1-14-11-17(5-6-19(14)32-9-7-31(2)8-10-32)28-24-27-13-18(25)23(30-24)29-21-16-4-3-15(12-16)20(21)22(26)33;8-7(9)6-4-2-1-3-5-6/h3-6,11,13,15-16,20-21H,7-10,12H2,1-2H3,(H2,26,33)(H2,27,28,29,30);1-5H,(H,8,9)/t15-,16+,20+,21-;/m1./s1

> <INCHI_KEY>
MZPZKZPRYUOUIW-MCOAATBNSA-N

> <FORMULA>
C31H36FN7O3

> <MOLECULAR_WEIGHT>
573.673

> <EXACT_MASS>
573.28636621

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8814169756116119

> <JCHEM_AVERAGE_POLARIZABILITY>
49.037641139729175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,4R)-3-[(5-fluoro-2-{[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide; benzoic acid

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
2.5997252636666666

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.55011391185433

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.792089758510489

> <JCHEM_PKA_STRONGEST_BASIC>
7.864498929159734

> <JCHEM_POLAR_SURFACE_AREA>
99.41

> <JCHEM_REFRACTIVITY>
130.054

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-[(1E)-1-(5-chloro-2-hydroxyphenyl)ethylidene]-3-(4-methylpiperazin-1-ylsulfonyl)benzohydrazide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003269

> <NAME>
Cenisertib benzoate

> <DRUG_DRUGBANK_ID>
DB06347

> <DRUG_NAME>
Cenisertib

> <CAS_NUMBER>
1145859-64-8

> <UNII>
S68QU67MAZ

$$$$