Mrv2304 09152322152D          

 27 30  0  0  0  0            999 V2000
   -1.4756    4.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907    4.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3262    3.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702    4.4025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423    5.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493    4.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818    3.7894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2629    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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  2  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 16 27  1  0  0  0  0
 23 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB18304

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)N1C=CC(=N1)S(=O)(=O)NC(=O)NC1=C2CCCC2=CC2=C1CCC2

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N4O3S/c1-12(2)23-10-9-17(21-23)27(25,26)22-19(24)20-18-15-7-3-5-13(15)11-14-6-4-8-16(14)18/h9-12H,3-8H2,1-2H3,(H2,20,22,24)

> <INCHI_KEY>
MTOUOUSKXWSTAX-UHFFFAOYSA-N

> <FORMULA>
C19H24N4O3S

> <MOLECULAR_WEIGHT>
388.49

> <EXACT_MASS>
388.156911823

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.02288012999343065

> <JCHEM_AVERAGE_POLARIZABILITY>
41.074728169639606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-{[1-(propan-2-yl)-1H-pyrazol-3-yl]sulfonyl}urea

> <JCHEM_LOGP>
4.286655518000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.61524042287358

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.043494741852486

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6303138544859277

> <JCHEM_POLAR_SURFACE_AREA>
93.09

> <JCHEM_REFRACTIVITY>
117.06029999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-isopropylpyrazol-3-ylsulfonyl)urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18304

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Emlenoflast

> <SYNONYMS>
1h-pyrazole-3-sulfonamide, n-(((1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino)carbonyl)-1-(1-methylethyl)-; Inzomelid; N-[[(1,2,3,5,6,7-HEXAHYDRO-S-INDACEN-4-YL) AMINO]CARBONYL]-1-(1-METHYLETHYL)-1H-PYRAZOLE-3-SULFONAMIDE

$$$$