46843057
  -OEChem-10051722313D

 44 46  0     1  0  0  0  0  0999 V2000
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   -4.1393   -2.6484   -0.0287 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502    0.2423    2.6740 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575   -3.4358   -1.1677 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469    1.0844    2.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451    1.4844   -0.0166 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4433    3.8193   -0.8106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1973    1.0385   -1.1388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2300    0.6128   -1.8862 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300    1.8774   -0.1782 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7582    0.9260   -1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758    3.3381   -0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877   -0.5208   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190    1.1172    1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112    0.7154    1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833    0.2195    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347   -1.3268   -1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6755   -1.0504    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878    0.6577    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279    0.0603   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475   -0.0413    1.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694   -2.6623   -0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6101   -2.3858    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3376   -1.0848   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572   -3.1918    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8022    2.4263   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3109   -0.6849   -1.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    1.8164    0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8130    1.2104   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3286    1.0160   -2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532    3.9780    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497    3.4424   -1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    1.4855   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8593   -0.9287   -1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4992   -0.4316    0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9295    0.9100   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9348    3.7567    0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273    4.8072   -1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3785   -2.7979    1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058   -4.2314    0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5733    2.7852   -0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6252    3.0153   -1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9261    2.4998   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0776   -1.2814   -2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 14  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 33  1  0  0  0  0
  7 12  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  2  0  0  0  0
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 27 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11648

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AFJRDFWMXUECEW-LBPRGKRZSA-N/SDF?record_type=3d

> <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

$$$$