Mrv2304 07142320392D          

 24 24  0  0  1  0            999 V2000
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   -2.9867   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5577   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5577   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0145    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    2.0625    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7290   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  6  0  0  0
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  6  7  1  0  0  0  0
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 10 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003379

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.OC[C@@H](O)CNC(=O)C1=C(NC2=C(F)C=C(I)C=C2)C=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H15FIN3O3.ClH/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21;/h1-5,7,10,20-22H,6,8H2,(H,19,23);1H/t10-;/m0./s1

> <INCHI_KEY>
HIEXZUXKTABHCP-PPHPATTJSA-N

> <FORMULA>
C15H16ClFIN3O3

> <MOLECULAR_WEIGHT>
467.66

> <EXACT_MASS>
466.99089

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.009840722921714

> <JCHEM_AVERAGE_POLARIZABILITY>
36.388719824967424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)amino]pyridine-4-carboxamide hydrochloride

> <JCHEM_LOGP>
2.321024985

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.33518178664766

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.73041626050129

> <JCHEM_PKA_STRONGEST_BASIC>
3.718532125016197

> <JCHEM_POLAR_SURFACE_AREA>
94.48

> <JCHEM_REFRACTIVITY>
92.19610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
pimasertib hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003379

> <NAME>
Pimasertib hydrochloride

> <DRUG_DRUGBANK_ID>
DB14904

> <DRUG_NAME>
Pimasertib

> <CAS_NUMBER>
1236361-78-6

> <UNII>
6GS1ULF5HV

$$$$