Mrv1652310201622372D          

 27 29  0  0  1  0            999 V2000
   -1.4887   -2.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242   -3.1893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -3.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9638   -4.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174   -4.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312   -3.3609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922   -5.3239    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -3.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -3.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -4.5330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787   -4.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -5.4582    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 N   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  2  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11648

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1N=CC(Cl)=C1C1=C(Cl)SC(=C1)C(=O)N[C@H](CN)CC1=CC=CC(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17Cl2FN4OS/c1-25-16(14(19)9-23-25)13-7-15(27-17(13)20)18(26)24-12(8-22)6-10-3-2-4-11(21)5-10/h2-5,7,9,12H,6,8,22H2,1H3,(H,24,26)/t12-/m0/s1

> <INCHI_KEY>
AFJRDFWMXUECEW-LBPRGKRZSA-N

> <FORMULA>
C18H17Cl2FN4OS

> <MOLECULAR_WEIGHT>
427.32

> <EXACT_MASS>
426.0484159

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
40.88994318824628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)thiophene-2-carboxamide

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.748234936666667

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.791791766104424

> <JCHEM_PKA_STRONGEST_BASIC>
9.024269371913343

> <JCHEM_POLAR_SURFACE_AREA>
72.94

> <JCHEM_REFRACTIVITY>
116.81359999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(4-chloro-2-methylpyrazol-3-yl)thiophene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11648

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Afuresertib

> <SYNONYMS>
Afuresertib

> <SALTS>
Afuresertib Hydrochloride

$$$$