
 BDBM50026604

 49 52  0  0  0  0  0  0  0  0999 V2000
   -0.1973   -0.4006    3.0445 C   0  0  0  0  0
    0.9979   -1.1148    3.0899 C   0  0  0  0  0
    1.8999   -1.0435    2.0242 C   0  0  0  0  0
    1.6184   -0.2558    0.8943 C   0  0  0  0  0
    0.3997    0.4465    0.8621 C   0  0  0  0  0
   -0.4978    0.3791    1.9308 C   0  0  0  0  0
    2.5187   -0.1358   -0.2230 N   0  0  0  0  0
    3.4160    0.9319   -0.1807 C   0  0  0  0  0
    4.7025    0.5810   -0.2484 C   0  0  0  0  0
    4.6856   -0.8950   -0.3544 C   0  0  0  0  0
    5.7126   -1.5499   -0.4474 O   0  0  0  0  0
    3.3435   -1.2900   -0.4170 N   0  0  0  0  0
    2.8526   -2.4240   -1.1277 C   0  0  0  0  0
    3.7136   -3.4565   -1.5313 C   0  0  0  0  0
    3.2484   -4.5398   -2.2849 C   0  0  0  0  0
    1.9063   -4.6198   -2.6371 C   0  0  0  0  0
    1.0298   -3.6203   -2.2297 C   0  0  0  0  0
    1.4990   -2.5336   -1.4829 C   0  0  0  0  0
    5.9420    1.3989   -0.2881 C   0  0  0  0  0
    6.7242    1.2573   -1.5939 C   0  0  0  0  0
    5.8014    1.9664   -3.0047 S   0  0  0  0  0
    5.8301    3.4575   -2.8351 O   0  0  0  0  0
    7.0339    1.6126   -4.2745 C   0  0  0  0  0
    8.2296    2.3365   -4.3321 C   0  0  0  0  0
    9.1828    2.0436   -5.3074 C   0  0  0  0  0
    8.9368    1.0369   -6.2397 C   0  0  0  0  0
    7.7389    0.3230   -6.1974 C   0  0  0  0  0
    6.7885    0.6066   -5.2139 C   0  0  0  0  0
    3.0030    2.2325   -0.1141 O   0  0  0  0  0
   -0.8952   -0.4548    3.8764 H   0  0  0  0  0
    1.2323   -1.7269    3.9577 H   0  0  0  0  0
    2.8282   -1.6046    2.0958 H   0  0  0  0  0
    0.1331    1.0412   -0.0075 H   0  0  0  0  0
   -1.4330    0.9320    1.8922 H   0  0  0  0  0
    4.7699   -3.4489   -1.2786 H   0  0  0  0  0
    3.9420   -5.3173   -2.5964 H   0  0  0  0  0
    1.5454   -5.4583   -3.2266 H   0  0  0  0  0
   -0.0218   -3.6772   -2.4986 H   0  0  0  0  0
    0.7795   -1.7708   -1.2038 H   0  0  0  0  0
    6.5873    1.0889    0.5430 H   0  0  0  0  0
    5.7044    2.4550   -0.1116 H   0  0  0  0  0
    6.9492    0.2120   -1.8247 H   0  0  0  0  0
    7.6723    1.7973   -1.5035 H   0  0  0  0  0
    8.4192    3.1359   -3.6192 H   0  0  0  0  0
   10.1118    2.6065   -5.3437 H   0  0  0  0  0
    9.6765    0.8136   -7.0046 H   0  0  0  0  0
    7.5445   -0.4530   -6.9333 H   0  0  0  0  0
    5.8573    0.0455   -5.1955 H   0  0  0  0  0
    2.0470    2.2210   -0.2761 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6 34  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 19  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
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 13 18  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 16  2  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 17 18  2  0  0  0
 17 38  1  0  0  0
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 19 20  1  0  0  0
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 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
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 24 25  1  0  0  0
 24 44  1  0  0  0
 25 26  2  0  0  0
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 26 27  1  0  0  0
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 27 28  2  0  0  0
 27 47  1  0  0  0
 28 48  1  0  0  0
 29 49  1  0  0  0
M  END

>  <Chemical Name>
BDBM50026604

>  <PubChem CID>
53662785

>  <Formula>
C23H20N2O3S

>  <Molecular Weight>
404.484000

>  <IUPAC Name>
4-[2-(benzenesulfinyl)ethyl]-5-hydroxy-1,2-diphenylpyrazol-3-one

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)N2C(=C(C(=O)N2C3=CC=CC=C3)CCS(=O)C4=CC=CC=C4)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)N2C(=C(C(=O)N2C3=CC=CC=C3)CCS(=O)C4=CC=CC=C4)O

>  <InChI Std. ID>
InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,26H,16-17H2

>  <InChI Key>
AUMHDRMJJNZTPB-UHFFFAOYSA-N

