
 CHEMBL260169

 77 81  0  0  0  0  0  0  0  0999 V2000
    2.1920    0.3651   -1.1506 C   0  0  0  0  0
    1.7692    1.7614   -0.7953 C   0  0  0  0  0
    0.9608    2.5111   -1.6665 C   0  0  0  0  0
    0.5447    3.7868   -1.2842 C   0  0  0  0  0
    0.9564    4.3366   -0.0613 C   0  0  0  0  0
    1.8253    3.6210    0.7611 C   0  0  0  0  0
    2.2294    2.3386    0.3952 C   0  0  0  0  0
    0.4481    5.5779    0.2189 O   0  0  0  0  0
    0.6112    6.0403    1.5561 C   0  0  0  0  0
    0.5975    1.8652   -2.8140 O   0  0  0  0  0
    0.2364    2.5958   -3.9967 C   0  0  0  0  0
    1.5197    2.9652   -4.7773 C   0  0  0  0  0
    2.3113    1.7399   -5.2612 C   0  0  0  0  0
    3.5102    2.0614   -6.0761 N   0  0  0  0  0
    4.0095    0.7997   -6.6642 C   0  0  0  0  0
    5.3832    0.9041   -7.3391 C   0  0  0  0  0
    6.4380    1.5413   -6.4225 C   0  0  0  0  0
    5.8463    2.8986   -6.0001 C   0  0  0  0  0
    4.5301    2.7209   -5.2499 C   0  0  0  0  0
    6.8822    0.7165   -5.2885 N   0  0  0  0  0
    7.7952    1.1381   -4.2958 C   0  0  0  0  0
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    9.3240    2.4835   -3.0483 C   0  0  0  0  0
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    6.9172   -2.2166   -3.0893 C   0  0  0  0  0
    6.6895   -2.1360   -1.6066 C   0  0  0  0  0
    7.4121   -2.7484   -0.5974 C   0  0  0  0  0
    6.9541   -2.3829    0.7015 C   0  0  0  0  0
    5.8688   -1.5390    0.6465 C   0  0  0  0  0
    5.3963   -1.2170   -0.9627 S   0  0  0  0  0
   -0.7433    1.6760   -4.7775 C   0  0  0  0  0
   -2.0260    1.4432   -3.9671 C   0  0  0  0  0
   -1.1046    2.2178   -6.1606 C   0  0  0  0  0
    3.0313    0.4052   -1.8495 H   0  0  0  0  0
    1.3712   -0.1957   -1.6092 H   0  0  0  0  0
    2.4875   -0.1919   -0.2555 H   0  0  0  0  0
   -0.1351    4.3697   -1.8945 H   0  0  0  0  0
    2.1995    4.0273    1.6945 H   0  0  0  0  0
    2.8985    1.7843    1.0498 H   0  0  0  0  0
    0.2165    5.3197    2.2816 H   0  0  0  0  0
    0.0378    6.9658    1.6648 H   0  0  0  0  0
    1.6608    6.2724    1.7633 H   0  0  0  0  0
   -0.3015    3.5176   -3.7545 H   0  0  0  0  0
    2.1540    3.5666   -4.1159 H   0  0  0  0  0
    1.2633    3.6014   -5.6323 H   0  0  0  0  0
    1.6505    1.1293   -5.8851 H   0  0  0  0  0
    2.5943    1.1191   -4.4006 H   0  0  0  0  0
    3.2937    0.4616   -7.4238 H   0  0  0  0  0
    4.0279    0.0240   -5.8940 H   0  0  0  0  0
    5.7098   -0.0773   -7.6987 H   0  0  0  0  0
    5.2787    1.5263   -8.2388 H   0  0  0  0  0
    7.3410    1.7218   -7.0211 H   0  0  0  0  0
    6.5237    3.4847   -5.3786 H   0  0  0  0  0
    5.6748    3.5115   -6.8966 H   0  0  0  0  0
    4.7083    2.1689   -4.3186 H   0  0  0  0  0
    4.1825    3.7223   -4.9722 H   0  0  0  0  0
    8.5284    3.0663   -4.9563 H   0  0  0  0  0
    9.8904    3.4038   -2.9244 H   0  0  0  0  0
   10.0068    1.6504   -1.1764 H   0  0  0  0  0
    8.7805   -0.4698   -1.4445 H   0  0  0  0  0
    7.8158   -2.8028   -3.3081 H   0  0  0  0  0
    6.0732   -2.7473   -3.5494 H   0  0  0  0  0
    8.2581   -3.3993   -0.7835 H   0  0  0  0  0
    7.3998   -2.7174    1.6304 H   0  0  0  0  0
    5.3228   -1.1021    1.4704 H   0  0  0  0  0
   -0.2839    0.6862   -4.8993 H   0  0  0  0  0
   -2.5707    2.3800   -3.8115 H   0  0  0  0  0
   -1.8065    1.0089   -2.9863 H   0  0  0  0  0
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   -0.2362    2.2316   -6.8260 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
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  8  9  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL260169

>  <PubChem CID>
44451918

>  <Formula>
C31H39N3O3S

>  <Molecular Weight>
533.731000

>  <IUPAC Name>
1-[1-[3-(5-methoxy-2-methylphenoxy)-4-methylpentyl]piperidin-4-yl]-3-(thiophen-2-ylmethyl)benzimidazol-2-one

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=C(C=C1)OC)OC(CCN2CCC(CC2)N3C4=CC=CC=C4N(C3=O)CC5=CC=CS5)C(C)C

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)OC)OC(CCN2CCC(CC2)N3C4=CC=CC=C4N(C3=O)CC5=CC=CS5)C(C)C

>  <InChI Std. ID>
InChI=1S/C31H39N3O3S/c1-22(2)29(37-30-20-25(36-4)12-11-23(30)3)15-18-32-16-13-24(14-17-32)34-28-10-6-5-9-27(28)33(31(34)35)21-26-8-7-19-38-26/h5-12,19-20,22,24,29H,13-18,21H2,1-4H3

>  <InChI Key>
ACRZXWBNBSPSQH-UHFFFAOYSA-N

