Mrv1909 11292218562D          

 27 29  0  0  1  0            999 V2000
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    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466   -5.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383   -5.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1028   -6.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -7.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082   -7.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -6.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642   -6.2418    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   -5.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810   -2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -3.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525   -1.8980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372   -1.6431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0087   -0.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7933   -0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4064   -1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349   -1.9402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502   -2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 12 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17237

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB17237

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PHI-101

> <SYNONYMS>
2-thiophenecarboxamide, 3-((aminocarbonyl)amino)-5-(2-(3-fluorophenyl)ethynyl)-n-(3s)-3-piperidinyl-; N-(2-(n-((3s)(3-piperidyl))carbamoyl)-5-(2-(3-fluorophenyl)ethynyl)(3-thienyl))aminamide; PHI101

$$$$