11152667
  -OEChem-12031917333D

 44 46  0     1  0  0  0  0  0999 V2000
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   -1.9966    4.2921    0.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894   -2.8893   -0.7323 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191   -0.3158   -0.3776 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795    3.1920    0.0770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492    5.4838    0.3278 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1615   -0.4249   -0.4066 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7309   -0.5832    1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4636   -1.9818    1.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107   -1.5810   -1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9123   -3.0628    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664    0.8992   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824    0.8394   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2744    1.8636   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780    0.0177   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168    1.3861   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8379   -0.8400   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3626   -1.3823    0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   -1.1240   -1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7688    4.3010    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4837   -2.2102    0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5533   -1.9520   -1.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0790   -2.4951   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8156   -0.4190    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3930   -2.0966    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196   -1.5008   -2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6912   -1.5155   -1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0048   -3.0558    0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333   -4.0448    0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -3.6224   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734   -1.1718   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0357   -0.7080   -2.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12242

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$