
 CHEMBL1090559

 74 77  0  0  0  0  0  0  0  0999 V2000
    3.7914   12.6996   -3.9980 C   0  0  0  0  0
    2.7497   11.8725   -3.2569 C   0  0  0  0  0
    1.6590   11.3870   -4.2023 C   0  0  0  0  0
    3.4132   10.7071   -2.7369 O   0  0  0  0  0
    3.3180   10.4571   -1.4050 C   0  0  0  0  0
    2.7537   11.1955   -0.6074 O   0  0  0  0  0
    3.9349    9.2604   -1.0560 N   0  0  0  0  0
    4.1183    8.9761    0.3639 C   0  0  0  0  0
    4.1884    7.4778    0.6564 C   0  0  0  0  0
    5.1821    6.7411   -0.2550 C   0  0  0  0  0
    4.8383    7.0474   -1.7196 C   0  0  0  0  0
    4.7854    8.5474   -2.0050 C   0  0  0  0  0
    6.6389    7.1210    0.0362 C   0  0  0  0  0
    6.9890    6.8052    1.3875 O   0  0  0  0  0
    8.2646    7.1732    1.7183 C   0  0  0  0  0
    8.9643    8.2336    1.1640 C   0  0  0  0  0
   10.2446    8.5355    1.4534 N   0  0  0  0  0
   10.8846    7.7848    2.3678 C   0  0  0  0  0
   10.2365    6.7407    3.0266 C   0  0  0  0  0
    8.9132    6.4328    2.6970 C   0  0  0  0  0
   12.2501    8.0218    2.6035 N   0  0  0  0  0
   12.4649    8.7212    3.8919 C   0  0  0  0  0
   13.9765    8.9299    4.1355 C   0  0  0  0  0
   14.6596    9.5761    2.9712 N   0  0  0  0  0
   14.3644    8.8837    1.6921 C   0  0  0  0  0
   12.8576    8.7637    1.4700 C   0  0  0  0  0
   14.6708   11.2564    2.9470 S   0  0  0  0  0
   15.1790   11.7160    1.6743 O   0  0  0  0  0
   13.4320   11.7468    3.4927 O   0  0  0  0  0
   15.8910   11.4737    4.0834 N   0  0  0  0  0
   16.0726   12.8502    4.5923 C   0  0  0  0  0
   16.8031   12.7486    5.9326 C   0  0  0  0  0
   18.1193   11.9733    5.8126 C   0  0  0  0  0
   17.9384   10.6478    5.0731 C   0  0  0  0  0
   17.2018   10.8592    3.7555 C   0  0  0  0  0
    4.5645   13.0457   -3.3035 H   0  0  0  0  0
    3.3400   13.5716   -4.4804 H   0  0  0  0  0
    4.3012   12.0995   -4.7602 H   0  0  0  0  0
    2.2996   12.4849   -2.4681 H   0  0  0  0  0
    2.0830   10.7845   -5.0138 H   0  0  0  0  0
    1.1080   12.2249   -4.6392 H   0  0  0  0  0
    0.9523   10.7414   -3.6697 H   0  0  0  0  0
    3.3003    9.4176    0.9442 H   0  0  0  0  0
    5.0383    9.4798    0.6834 H   0  0  0  0  0
    4.4352    7.3178    1.7120 H   0  0  0  0  0
    3.1914    7.0457    0.5001 H   0  0  0  0  0
    5.0686    5.6645   -0.0754 H   0  0  0  0  0
    5.5629    6.5726   -2.3917 H   0  0  0  0  0
    3.8585    6.6110   -1.9511 H   0  0  0  0  0
    5.7824    9.0006   -1.9521 H   0  0  0  0  0
    4.4326    8.6933   -3.0308 H   0  0  0  0  0
    6.7583    8.1905   -0.1455 H   0  0  0  0  0
    7.3026    6.5692   -0.6427 H   0  0  0  0  0
    8.5334    8.9151    0.4416 H   0  0  0  0  0
   10.7716    6.1372    3.7520 H   0  0  0  0  0
    8.4125    5.5981    3.1782 H   0  0  0  0  0
   12.0647    8.1293    4.7243 H   0  0  0  0  0
   11.9425    9.6857    3.8916 H   0  0  0  0  0
   14.1376    9.5078    5.0523 H   0  0  0  0  0
   14.4593    7.9577    4.2969 H   0  0  0  0  0
   14.8406    9.3931    0.8490 H   0  0  0  0  0
   14.8193    7.8865    1.7406 H   0  0  0  0  0
   12.4240    9.7686    1.3736 H   0  0  0  0  0
   12.6946    8.2206    0.5304 H   0  0  0  0  0
   15.1089   13.3447    4.7481 H   0  0  0  0  0
   16.6518   13.4495    3.8794 H   0  0  0  0  0
   16.9984   13.7505    6.3296 H   0  0  0  0  0
   16.1539   12.2353    6.6534 H   0  0  0  0  0
   18.8515   12.5861    5.2737 H   0  0  0  0  0
   18.5292   11.7836    6.8107 H   0  0  0  0  0
   18.9123   10.1824    4.8884 H   0  0  0  0  0
   17.3624    9.9567    5.7024 H   0  0  0  0  0
   17.7752   11.5074    3.0822 H   0  0  0  0  0
   17.0883    9.8894    3.2631 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1090559

>  <PubChem CID>
46884936

>  <Formula>
C24H39N5O5S

>  <Molecular Weight>
509.666000

>  <IUPAC Name>
propan-2-yl 4-[[6-(4-piperidin-1-ylsulfonylpiperazin-1-yl)pyridin-3-yl]oxymethyl]piperidine-1-carboxylate

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)OC(=O)N1CCC(CC1)COC2=CN=C(C=C2)N3CCN(CC3)S(=O)(=O)N4CCCCC4

>  <Isomeric SMILES>
CC(C)OC(=O)N1CCC(CC1)COC2=CN=C(C=C2)N3CCN(CC3)S(=O)(=O)N4CCCCC4

>  <InChI Std. ID>
InChI=1S/C24H39N5O5S/c1-20(2)34-24(30)27-12-8-21(9-13-27)19-33-22-6-7-23(25-18-22)26-14-16-29(17-15-26)35(31,32)28-10-4-3-5-11-28/h6-7,18,20-21H,3-5,8-17,19H2,1-2H3

>  <InChI Key>
AOLJFWZJDVEKRK-UHFFFAOYSA-N

