
 Ro67-7476

 40 42  0  0  0  0  0  0  0  0999 V2000
    6.4239    2.3270   -6.1917 C   0  0  0  0  0
    6.4446    1.5823   -4.8887 C   0  0  0  0  0
    5.3392    0.8240   -4.4775 C   0  0  0  0  0
    5.3495    0.1660   -3.2456 C   0  0  0  0  0
    6.4699    0.2754   -2.4204 C   0  0  0  0  0
    7.5742    1.0365   -2.8115 C   0  0  0  0  0
    7.5597    1.6859   -4.0456 C   0  0  0  0  0
    6.4901   -0.4990   -0.8266 S   0  0  0  0  0
    6.8466    0.5163    0.1402 O   0  0  0  0  0
    5.2820   -1.2854   -0.6727 O   0  0  0  0  0
    7.7888   -1.5866   -0.9408 N   0  0  0  0  0
    8.2538   -2.1197    0.3671 C   0  0  0  0  0
    8.8354   -3.4841    0.0423 C   0  0  0  0  0
    7.8967   -3.9831   -1.0389 C   0  0  0  0  0
    7.6164   -2.7327   -1.8871 C   0  0  0  0  0
    8.5395   -2.6542   -3.0938 C   0  0  0  0  0
    8.1604   -3.2908   -4.2901 C   0  0  0  0  0
    8.9922   -3.2549   -5.4108 C   0  0  0  0  0
   10.2074   -2.5868   -5.3409 C   0  0  0  0  0
   10.6077   -1.9545   -4.1714 C   0  0  0  0  0
    9.7771   -1.9892   -3.0497 C   0  0  0  0  0
   11.0060   -2.5550   -6.4157 F   0  0  0  0  0
    5.6090    1.9821   -6.8363 H   0  0  0  0  0
    7.3618    2.1724   -6.7351 H   0  0  0  0  0
    6.2881    3.3975   -6.0076 H   0  0  0  0  0
    4.4580    0.7501   -5.1117 H   0  0  0  0  0
    4.4800   -0.4080   -2.9346 H   0  0  0  0  0
    8.4378    1.1313   -2.1575 H   0  0  0  0  0
    8.4191    2.2829   -4.3438 H   0  0  0  0  0
    7.4176   -2.2264    1.0672 H   0  0  0  0  0
    9.0073   -1.4580    0.8035 H   0  0  0  0  0
    9.8557   -3.3882   -0.3460 H   0  0  0  0  0
    8.8641   -4.1420    0.9154 H   0  0  0  0  0
    8.3156   -4.8231   -1.6015 H   0  0  0  0  0
    6.9634   -4.3240   -0.5721 H   0  0  0  0  0
    6.5853   -2.7841   -2.2563 H   0  0  0  0  0
    7.2113   -3.8192   -4.3567 H   0  0  0  0  0
    8.7005   -3.7432   -6.3351 H   0  0  0  0  0
   11.5621   -1.4392   -4.1385 H   0  0  0  0  0
   10.1027   -1.4886   -2.1404 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  2  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 28  1  0  0  0
  7 29  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 15  1  0  0  0
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 21 40  1  0  0  0
M  END

>  <Chemical Name>
Ro67-7476

>  <PubChem CID>
17950211

>  <Formula>
C17H18FNO2S

>  <Molecular Weight>
319.394000

>  <IUPAC Name>
2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2CCCC2C3=CC=C(C=C3)F

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2CCCC2C3=CC=C(C=C3)F

>  <InChI Std. ID>
InChI=1S/C17H18FNO2S/c1-13-4-10-16(11-5-13)22(20,21)19-12-2-3-17(19)14-6-8-15(18)9-7-14/h4-11,17H,2-3,12H2,1H3

>  <InChI Key>
DAEHFYNGSSBGSS-UHFFFAOYSA-N

