
 CHEMBL182410

 64 67  0  0  0  0  0  0  0  0999 V2000
    3.8310    2.1610    2.2769 C   0  0  0  0  0
    5.2723    1.7889    1.9657 C   0  0  0  0  0
    5.3890    0.6106    1.0014 C   0  0  0  0  0
    4.7530    0.8203   -0.3857 C   0  0  0  0  0
    5.3261    2.0248   -1.1877 C   0  0  0  0  0
    6.8565    1.9244   -1.4433 C   0  0  0  0  0
    7.5187    3.1145   -2.0546 N   0  0  0  0  0
    6.9930    3.3831   -3.4001 C   0  0  0  0  0
    7.7587    4.4851   -4.1274 C   0  0  0  0  0
    9.2539    4.1605   -4.2673 C   0  0  0  0  0
    9.7675    3.9484   -2.8336 C   0  0  0  0  0
    8.9760    2.8674   -2.0880 C   0  0  0  0  0
    9.5552    3.0751   -5.2154 N   0  0  0  0  0
    9.1760    3.0609   -6.5818 C   0  0  0  0  0
    8.4596    3.9527   -7.3544 C   0  0  0  0  0
    8.2356    3.6250   -8.7000 C   0  0  0  0  0
    8.7484    2.4376   -9.2562 C   0  0  0  0  0
    9.5071    1.5606   -8.4813 C   0  0  0  0  0
    9.7005    1.9045   -7.1608 C   0  0  0  0  0
   10.4448    1.2377   -6.2045 N   0  0  0  0  0
   10.4220    1.9643   -5.0066 C   0  0  0  0  0
   11.0640    1.6482   -4.0156 O   0  0  0  0  0
    4.6024    2.0521   -2.4352 O   0  0  0  0  0
    4.9618   -0.3533   -1.2059 O   0  0  0  0  0
    4.3287   -1.5208   -0.8652 C   0  0  0  0  0
    4.9554   -2.7175   -1.2420 C   0  0  0  0  0
    4.3975   -3.9511   -0.8995 C   0  0  0  0  0
    3.1982   -4.0027   -0.1892 C   0  0  0  0  0
    2.5367   -2.8214    0.1595 C   0  0  0  0  0
    3.1060   -1.5846   -0.1868 C   0  0  0  0  0
    1.2542   -2.8613    0.9394 C   0  0  0  0  0
    6.4504   -2.7130   -2.1116 Cl  0  0  0  0  0
    3.7988    2.9013    3.0822 H   0  0  0  0  0
    3.2584    1.2849    2.5986 H   0  0  0  0  0
    3.3346    2.5964    1.4047 H   0  0  0  0  0
    5.7699    1.5122    2.9032 H   0  0  0  0  0
    5.8062    2.6620    1.5767 H   0  0  0  0  0
    4.9345   -0.2643    1.4824 H   0  0  0  0  0
    6.4436    0.3318    0.8891 H   0  0  0  0  0
    3.6767    1.0035   -0.3009 H   0  0  0  0  0
    5.1010    2.9613   -0.6665 H   0  0  0  0  0
    7.0578    1.0427   -2.0659 H   0  0  0  0  0
    7.3450    1.7638   -0.4764 H   0  0  0  0  0
    5.9620    3.7415   -3.3217 H   0  0  0  0  0
    6.9897    2.4737   -4.0137 H   0  0  0  0  0
    7.2711    4.6673   -5.0848 H   0  0  0  0  0
    7.6520    5.4229   -3.5638 H   0  0  0  0  0
    9.7639    5.0434   -4.6747 H   0  0  0  0  0
   10.8380    3.7178   -2.8228 H   0  0  0  0  0
    9.6692    4.8930   -2.2805 H   0  0  0  0  0
    9.1726    1.8847   -2.5278 H   0  0  0  0  0
    9.3521    2.8318   -1.0577 H   0  0  0  0  0
    8.0831    4.8902   -6.9694 H   0  0  0  0  0
    7.6603    4.3024   -9.3281 H   0  0  0  0  0
    8.5616    2.2106  -10.3034 H   0  0  0  0  0
    9.9262    0.6557   -8.9040 H   0  0  0  0  0
   10.9892    0.4006   -6.3299 H   0  0  0  0  0
    4.7529    1.1794   -2.8468 H   0  0  0  0  0
    4.8979   -4.8756   -1.1755 H   0  0  0  0  0
    2.7830   -4.9703    0.0847 H   0  0  0  0  0
    2.5672   -0.6833    0.0878 H   0  0  0  0  0
    0.5149   -2.1869    0.4951 H   0  0  0  0  0
    1.4382   -2.5596    1.9755 H   0  0  0  0  0
    0.8211   -3.8669    0.9453 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4 24  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5 23  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 11 50  1  0  0  0
 12 51  1  0  0  0
 12 52  1  0  0  0
 13 14  1  0  0  0
 13 21  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 53  1  0  0  0
 16 17  2  0  0  0
 16 54  1  0  0  0
 17 18  1  0  0  0
 17 55  1  0  0  0
 18 19  2  0  0  0
 18 56  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 22  2  0  0  0
 23 58  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 32  1  0  0  0
 27 28  2  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
 30 61  1  0  0  0
 31 62  1  0  0  0
 31 63  1  0  0  0
 31 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL182410

>  <PubChem CID>
44391133

>  <Formula>
C25H32ClN3O3

>  <Molecular Weight>
457.999000

>  <IUPAC Name>
3-[1-[3-(2-chloro-5-methylphenoxy)-2-hydroxyhexyl]piperidin-4-yl]-1H-benzimidazol-2-one

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCC(C(CN1CCC(CC1)N2C3=CC=CC=C3NC2=O)O)OC4=C(C=CC(=C4)C)Cl

>  <Isomeric SMILES>
CCCC(C(CN1CCC(CC1)N2C3=CC=CC=C3NC2=O)O)OC4=C(C=CC(=C4)C)Cl

>  <InChI Std. ID>
InChI=1S/C25H32ClN3O3/c1-3-6-23(32-24-15-17(2)9-10-19(24)26)22(30)16-28-13-11-18(12-14-28)29-21-8-5-4-7-20(21)27-25(29)31/h4-5,7-10,15,18,22-23,30H,3,6,11-14,16H2,1-2H3,(H,27,31)

>  <InChI Key>
AZPDSENEWXRPQS-UHFFFAOYSA-N

