
 CHEMBL240941

 83 86  0  0  0  0  0  0  0  0999 V2000
    4.2912    7.0784    2.7240 C   0  0  0  0  0
    3.3030    5.9452    2.7923 C   0  0  0  0  0
    3.4188    4.8333    1.9364 C   0  0  0  0  0
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    1.4054    4.9039    3.8823 C   0  0  0  0  0
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    0.7125    2.6959    3.0768 O   0  0  0  0  0
    0.0349    2.4358    4.3017 C   0  0  0  0  0
    4.3591    4.9736    0.9638 O   0  0  0  0  0
    4.8410    3.8872    0.1616 C   0  0  0  0  0
    3.8724    3.6218   -1.0193 C   0  0  0  0  0
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    4.1532    1.1597   -3.9207 C   0  0  0  0  0
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    5.2453    2.8471   -8.0752 C   0  0  0  0  0
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    9.7620   -0.9001   -7.2710 C   0  0  0  0  0
    6.2603    4.3525   -0.3085 C   0  0  0  0  0
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    7.2259    4.4772    0.8778 C   0  0  0  0  0
    4.4931    7.3717    1.6880 H   0  0  0  0  0
    5.2304    6.7772    3.2011 H   0  0  0  0  0
    3.9136    7.9692    3.2409 H   0  0  0  0  0
    2.6261    2.8732    1.4625 H   0  0  0  0  0
    0.6088    4.9881    4.6139 H   0  0  0  0  0
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    0.7544    2.2031    5.0944 H   0  0  0  0  0
   -0.5986    1.5571    4.1516 H   0  0  0  0  0
   -0.6260    3.2567    4.5960 H   0  0  0  0  0
    4.9543    2.9820    0.7717 H   0  0  0  0  0
    3.6911    4.5672   -1.5391 H   0  0  0  0  0
    2.8895    3.3194   -0.6429 H   0  0  0  0  0
    4.4766    1.6018   -1.4071 H   0  0  0  0  0
    5.3794    2.7987   -2.3285 H   0  0  0  0  0
    3.9265    0.2301   -3.3828 H   0  0  0  0  0
    5.2446    1.2229   -3.9100 H   0  0  0  0  0
    4.3448    0.2410   -5.8649 H   0  0  0  0  0
    2.6908    0.5354   -5.3469 H   0  0  0  0  0
    3.0216    2.0439   -7.0507 H   0  0  0  0  0
    2.8800    4.2832   -5.9111 H   0  0  0  0  0
    1.8165    3.0101   -5.3302 H   0  0  0  0  0
    4.3062    4.0877   -3.9894 H   0  0  0  0  0
    2.6452    4.1475   -3.4511 H   0  0  0  0  0
    3.4908    2.1788   -9.1557 H   0  0  0  0  0
    4.5943    2.4255  -11.3571 H   0  0  0  0  0
    6.9307    3.2288  -11.5328 H   0  0  0  0  0
    8.2268    3.7804   -9.4848 H   0  0  0  0  0
    8.5601    3.7990   -5.4920 H   0  0  0  0  0
    8.9115    4.3645   -7.1403 H   0  0  0  0  0
    7.8968    1.3625   -7.8276 H   0  0  0  0  0
    9.0282   -0.0789   -9.0919 H   0  0  0  0  0
   11.7028    0.9665   -8.0398 H   0  0  0  0  0
   10.8823    1.5283   -9.5022 H   0  0  0  0  0
   11.4459   -0.1470   -9.3840 H   0  0  0  0  0
   10.3287   -0.6189   -6.3789 H   0  0  0  0  0
   10.2642   -1.7522   -7.7426 H   0  0  0  0  0
    8.7699   -1.2325   -6.9496 H   0  0  0  0  0
    6.6960    3.6050   -0.9769 H   0  0  0  0  0
    5.8485    6.5049   -0.4212 H   0  0  0  0  0
    5.5952    5.6448   -1.9480 H   0  0  0  0  0
    7.2273    5.9867   -1.3837 H   0  0  0  0  0
    7.3905    3.4987    1.3427 H   0  0  0  0  0
    6.8504    5.1618    1.6454 H   0  0  0  0  0
    8.2009    4.8526    0.5464 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL240941

>  <PubChem CID>
44437642

>  <Formula>
C31H44N4O4

>  <Molecular Weight>
536.717000

>  <IUPAC Name>
2-[3-[1-[3-(5-methoxy-2-methylphenoxy)-4-methylpentyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-propan-2-ylacetamide

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C31H44N4O4/c1-21(2)28(39-29-19-25(38-6)12-11-23(29)5)15-18-33-16-13-24(14-17-33)35-27-10-8-7-9-26(27)34(31(35)37)20-30(36)32-22(3)4/h7-12,19,21-22,24,28H,13-18,20H2,1-6H3,(H,32,36)

>  <InChI Key>
BHXTYLLOXRKFJS-UHFFFAOYSA-N

