Mrv1652301121721422D          

 42 45  0  0  0  0            999 V2000
    6.4230    1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4230    0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7086   -0.0060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7086   -0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9941   -1.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2796   -0.8310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2796   -0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9941    0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651   -1.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507   -0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362   -1.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217   -0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217   -0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362    0.4065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507   -0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073    0.4065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072   -0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072   -0.8310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217   -1.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361   -0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361   -0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217    0.4065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506    0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651   -0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5796    0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5796    1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651    1.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506    1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651    2.4690    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3642    1.4864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8491    0.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3642    0.1516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191   -0.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0671   -1.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4261   -0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6741    0.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506   -1.2435    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1337   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1337    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1337    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9587   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3087    0.0000    0.0000 O   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
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  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
 23 28  2  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 20 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002119

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.CCN1CCN(CC2=CC=C(NC3=NC=C(F)C(=N3)C3=CC(F)=C4N=C(C)N(C(C)C)C4=C3)N=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C27H32F2N8.CH4O3S/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26;1-5(2,3)4/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34);1H3,(H,2,3,4)

> <INCHI_KEY>
NCJPFQPEVDHJAZ-UHFFFAOYSA-N

> <FORMULA>
C28H36F2N8O3S

> <MOLECULAR_WEIGHT>
602.71

> <EXACT_MASS>
602.259914551

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
54.59435017063977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-1,3-benzodiazol-6-yl]pyrimidin-2-amine; methanesulfonic acid

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
4.415418176

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.272513702818289

> <JCHEM_PKA_STRONGEST_BASIC>
7.944466948303721

> <JCHEM_POLAR_SURFACE_AREA>
75.0

> <JCHEM_REFRACTIVITY>
141.26479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-(7-fluoro-3-isopropyl-2-methyl-1,3-benzodiazol-5-yl)pyrimidin-2-amine; methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002119

> <NAME>
Abemaciclib mesylate

> <DRUG_DRUGBANK_ID>
DB12001

> <DRUG_NAME>
Abemaciclib

> <CAS_NUMBER>
1231930-82-7

> <UNII>
KKT462Q807

$$$$