122480653
  -OEChem-09152318153D

 51 54  0     0  0  0  0  0  0999 V2000
   -2.4907    2.5139   -0.3563 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    0.8764   -1.6491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168    2.4170   -1.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195    3.6634    0.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    1.4236    0.0210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556    2.2818    0.0869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686   -0.8765    0.5540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3594   -0.0598   -0.3224 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    0.6558    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8998   -0.9347   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5858   -0.3806    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8544   -1.9713   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3034    1.9912    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171   -1.4871   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9732    0.1781    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1871   -3.3003   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    0.3970    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7008    1.5924    0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -2.9633    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2140   -1.7107   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0877    1.4598   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728   -2.2355    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414    1.0828    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7708    0.9962    1.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2371   -0.2921    1.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2513   -2.2867   -1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029   -3.0307   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3530    2.4509   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8189    2.6709    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149   -1.0391    0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865   -1.4252   -1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6194   -0.3859    0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4151    0.2104   -0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477   -3.6190   -1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097   -4.0692    0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4715    2.3080    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    1.5674    1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266   -3.0905    1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174   -3.6279   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9489   -2.5058   -0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889    2.2660    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5483    2.7030    0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7603   -2.7052    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8109    1.7565    2.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7237   -0.8242    2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8138   -1.8602   -1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1630   -1.7228   -0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5394   -3.3204   -1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746   -2.6256   -1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437   -4.0782   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3140   -3.0075    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 23  1  0  0  0  0
  2 21  2  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  5 41  1  0  0  0  0
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  7  8  1  0  0  0  0
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  8 23  2  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
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 16 35  1  0  0  0  0
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 27 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18304

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$