130358571
  -OEChem-11292213563D

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   -7.8832    0.1748   -0.7918 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649    1.4852   -0.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0668    4.7725    0.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5086   -3.6460   -0.7678 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5476   -0.7876   -0.4191 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    3.2238    0.0637 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0957    5.5060    0.2414 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9290   -1.2047   -0.5240 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5378   -1.4489    0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134   -2.7443    1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0651   -2.4508   -1.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1601   -3.9188    0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801    0.5418   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226    0.8028   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576    1.9997   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538    1.8213    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138    0.4950   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517    0.0082    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    4.5100    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1801   -0.4022    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5236   -0.8911    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5691   -0.1041   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7881   -2.1553    0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8793   -0.5811   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0982   -2.6323    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1437   -1.8453    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4826   -0.3858   -1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3339   -0.6088    1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6285   -1.5223    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5590   -2.9568    2.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9581   -2.6215    1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5430   -2.2896   -2.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1215   -2.6232   -1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2207   -4.1490    0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7033   -4.8085    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345   -4.4469   -1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296   -1.5063   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7074    3.1911   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835    5.2919    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407    6.4823    0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3793    0.8834   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839   -2.7807    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3044   -3.6165    1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1637   -2.2165    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB17237

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)NC1=C(SC(=C1)C#CC1=CC=CC(F)=C1)C(=O)N[C@H]1CCCNC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19FN4O2S/c20-13-4-1-3-12(9-13)6-7-15-10-16(24-19(21)26)17(27-15)18(25)23-14-5-2-8-22-11-14/h1,3-4,9-10,14,22H,2,5,8,11H2,(H,23,25)(H3,21,24,26)/t14-/m0/s1

> <INCHI_KEY>
ULVAGWVTXBTFRN-AWEZNQCLSA-N

> <FORMULA>
C19H19FN4O2S

> <MOLECULAR_WEIGHT>
386.45

> <EXACT_MASS>
386.121275205

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0029640400389357

> <JCHEM_AVERAGE_POLARIZABILITY>
40.63258524758496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
3.011980217333333

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.011516638820233

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.930736287591351

> <JCHEM_PKA_STRONGEST_BASIC>
9.522420717114324

> <JCHEM_POLAR_SURFACE_AREA>
96.25

> <JCHEM_REFRACTIVITY>
98.23539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.87e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$