
 CHEMBL181364

 54 57  0  0  0  0  0  0  0  0999 V2000
    7.6556    2.4543    3.3787 C   0  0  0  0  0
    7.1576    3.2054    2.1526 C   0  0  0  0  0
    6.1391    2.3736    1.3722 C   0  0  0  0  0
    5.5934    3.0981    0.1361 C   0  0  0  0  0
    6.6261    3.2792   -0.9939 C   0  0  0  0  0
    6.1264    2.4047   -2.1017 C   0  0  0  0  0
    6.7550    2.1711   -3.3144 C   0  0  0  0  0
    6.1470    1.3136   -4.2396 C   0  0  0  0  0
    4.9398    0.6487   -3.9189 C   0  0  0  0  0
    4.2894    0.9200   -2.6992 C   0  0  0  0  0
    4.9016    1.8056   -1.8197 C   0  0  0  0  0
    4.4909    2.2615   -0.4896 C   0  0  0  0  0
    3.4301    1.9989    0.0457 O   0  0  0  0  0
    2.7924    0.1595   -2.2893 Cl  0  0  0  0  0
    4.3028   -0.5577   -4.9973 Cl  0  0  0  0  0
    6.8603    1.1320   -5.3993 O   0  0  0  0  0
    6.1287    1.4513   -6.5897 C   0  0  0  0  0
    6.9160    2.4352   -7.4207 C   0  0  0  0  0
    7.6198    2.0142   -8.5593 C   0  0  0  0  0
    8.3041    2.9370   -9.3672 C   0  0  0  0  0
    8.2789    4.2941   -9.0170 C   0  0  0  0  0
    7.6008    4.7182   -7.8744 C   0  0  0  0  0
    6.9259    3.7939   -7.0784 C   0  0  0  0  0
    9.0217    2.4835  -10.6143 C   0  0  0  0  0
    7.8748    2.3381  -12.0253 S   0  0  0  0  0
    9.0566    1.9595  -13.3023 C   0  0  0  0  0
    9.4075    0.6394  -13.5716 C   0  0  0  0  0
   10.3286    0.4019  -14.5774 C   0  0  0  0  0
   10.9050    1.3765  -15.3127 N   0  0  0  0  0
   10.5339    2.6454  -15.0400 C   0  0  0  0  0
    9.6218    2.9849  -14.0561 C   0  0  0  0  0
    8.3836    3.0608    3.9265 H   0  0  0  0  0
    8.1422    1.5161    3.0923 H   0  0  0  0  0
    6.8297    2.2190    4.0578 H   0  0  0  0  0
    8.0157    3.4565    1.5205 H   0  0  0  0  0
    6.7008    4.1498    2.4702 H   0  0  0  0  0
    5.3042    2.1224    2.0397 H   0  0  0  0  0
    6.5888    1.4168    1.0763 H   0  0  0  0  0
    5.1752    4.0730    0.4144 H   0  0  0  0  0
    7.6353    2.9796   -0.6959 H   0  0  0  0  0
    6.6494    4.3234   -1.3252 H   0  0  0  0  0
    7.7074    2.6404   -3.5511 H   0  0  0  0  0
    5.1387    1.8835   -6.3912 H   0  0  0  0  0
    5.9803    0.5240   -7.1549 H   0  0  0  0  0
    7.6194    0.9603   -8.8334 H   0  0  0  0  0
    8.7831    5.0321   -9.6376 H   0  0  0  0  0
    7.5872    5.7730   -7.6122 H   0  0  0  0  0
    6.3901    4.1410   -6.1982 H   0  0  0  0  0
    9.5046    1.5166  -10.4322 H   0  0  0  0  0
    9.8173    3.1955  -10.8631 H   0  0  0  0  0
    8.9755   -0.1891  -13.0218 H   0  0  0  0  0
   10.6360   -0.6095  -14.8280 H   0  0  0  0  0
   11.0035    3.4077  -15.6552 H   0  0  0  0  0
    9.3604    4.0240  -13.8905 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4 12  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  8 16  1  0  0  0
  9 10  1  0  0  0
  9 15  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
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 24 25  1  0  0  0
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 26 27  2  0  0  0
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 27 28  1  0  0  0
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 31 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL181364

>  <PubChem CID>
11213605

>  <Formula>
C25H23Cl2NO2S

>  <Molecular Weight>
472.424000

>  <IUPAC Name>
6,7-dichloro-2-propyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one

>  <XlogP>
6.800

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCC1CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC3=CC(=CC=C3)CSC4=CC=NC=C4

>  <Isomeric SMILES>
CCCC1CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC3=CC(=CC=C3)CSC4=CC=NC=C4

>  <InChI Std. ID>
InChI=1S/C25H23Cl2NO2S/c1-2-4-18-12-19-13-21(23(26)24(27)22(19)25(18)29)30-14-16-5-3-6-17(11-16)15-31-20-7-9-28-10-8-20/h3,5-11,13,18H,2,4,12,14-15H2,1H3

>  <InChI Key>
BBGQXRGCVLXCQO-UHFFFAOYSA-N

