Mrv1909 12031922332D          

 25 27  0  0  0  0            999 V2000
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   -0.6991    0.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258    0.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806   -0.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654   -0.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785   -0.1046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654   -0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531   -1.5840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4570   -2.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732   -2.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854   -1.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815   -1.0575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369   -1.4636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3697   -0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1336   -0.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458   -1.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8302   -1.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180   -0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854   -0.0131    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9541   -0.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107    1.0502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752    1.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452    1.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    2.4713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 13  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  6  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12242

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)NC1=C(SC(=C1)C1=CC=CC(F)=C1)C(=O)N[C@H]1CCCNC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19FN4O2S/c18-11-4-1-3-10(7-11)14-8-13(22-17(19)24)15(25-14)16(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1

> <INCHI_KEY>
IAYGCINLNONXHY-LBPRGKRZSA-N

> <FORMULA>
C17H19FN4O2S

> <MOLECULAR_WEIGHT>
362.422

> <EXACT_MASS>
362.121274767

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.31011696240765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(carbamoylamino)-5-(3-fluorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
2.4024028893333336

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.423450409756372

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.986835761369626

> <JCHEM_PKA_STRONGEST_BASIC>
9.522631083291548

> <JCHEM_POLAR_SURFACE_AREA>
96.25

> <JCHEM_REFRACTIVITY>
95.535

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[(2-ethanimidamidoethyl)sulfanyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12242

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AZD-7762

$$$$