Mrv1652312081619472D          

 42 44  0  0  0  0            999 V2000
    1.1776    4.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    3.8361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9476    3.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    2.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171    2.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171    3.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316    3.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    3.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    2.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316    2.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776    1.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296    1.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747    0.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677    0.1474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157    0.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    1.5451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913    0.5890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -0.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942   -0.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492   -1.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561   -1.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082   -1.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532   -0.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3053    0.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111   -2.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590   -3.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5180   -2.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7730   -3.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5799   -3.6772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8349   -4.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1320   -3.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971   -2.2065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098   -2.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648   -1.2503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619   -2.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069   -3.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3568   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3568    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3568    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1818   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5318    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  2  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  2  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
  5 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  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>
DBSALT001606

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.COC1=CC(N(C)CCN(C)C)=C(NC(=O)C=C)C=C1NC1=NC(=CC=N1)C1=CN(C)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C28H33N7O2.CH4O3S/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24;1-5(2,3)4/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32);1H3,(H,2,3,4)

> <INCHI_KEY>
FUKSNUHSJBTCFJ-UHFFFAOYSA-N

> <FORMULA>
C29H37N7O5S

> <MOLECULAR_WEIGHT>
595.72

> <EXACT_MASS>
595.257688493

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
54.58428025548345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide; methanesulfonic acid

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
4.486981489333335

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.223932344575143

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.644238757745772

> <JCHEM_PKA_STRONGEST_BASIC>
8.867831669147341

> <JCHEM_POLAR_SURFACE_AREA>
87.55000000000001

> <JCHEM_REFRACTIVITY>
150.3235

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide; methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001606

> <NAME>
Osimertinib mesylate

> <DRUG_DRUGBANK_ID>
DB09330

> <DRUG_NAME>
Osimertinib

> <CAS_NUMBER>
1421373-66-1

> <UNII>
RDL94R2A16

$$$$