
 CHEMBL483036

 76 81  0  0  0  0  0  0  0  0999 V2000
    5.0474    0.3837    2.8934 C   0  0  0  0  0
    5.2688    1.7233    2.3562 N   0  0  0  0  0
    6.5024    1.8192    1.5636 C   0  0  0  0  0
    6.4030    1.1951    0.1678 C   0  0  0  0  0
    5.2325    1.7771   -0.6577 C   0  0  0  0  0
    3.9675    1.5746    0.2098 C   0  0  0  0  0
    4.1153    2.2189    1.5932 C   0  0  0  0  0
    5.4226    3.1978   -1.0648 N   0  0  0  0  0
    6.6510    3.4462   -1.8511 C   0  0  0  0  0
    6.6611    2.8633   -3.2824 C   0  0  0  0  0
    5.4363    3.1064   -4.0553 N   0  0  0  0  0
    4.1900    3.0878   -3.2751 C   0  0  0  0  0
    4.3098    3.7322   -1.8847 C   0  0  0  0  0
    5.2912    2.7001   -5.3846 C   0  0  0  0  0
    4.1570    2.4565   -5.8302 O   0  0  0  0  0
    6.4591    2.7178   -6.4142 C   0  0  0  0  0
    6.2892    3.9428   -7.3279 C   0  0  0  0  0
    7.2726    4.9481   -6.7524 C   0  0  0  0  0
    8.4506    4.0770   -6.3487 C   0  0  0  0  0
    7.8637    2.7827   -6.0199 N   0  0  0  0  0
    8.5624    1.6166   -5.7167 C   0  0  0  0  0
    7.9426    0.5557   -5.6060 O   0  0  0  0  0
   10.0108    1.6969   -5.5091 C   0  0  0  0  0
   10.6250    2.7982   -5.1064 N   0  0  0  0  0
   11.9321    2.4615   -4.8891 C   0  0  0  0  0
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   13.4043    0.5134   -5.0152 C   0  0  0  0  0
   12.1502    1.1201   -5.1721 C   0  0  0  0  0
   10.9267    0.6618   -5.6272 N   0  0  0  0  0
   10.6572   -0.7043   -6.0624 C   0  0  0  0  0
   11.3396   -1.1588   -7.3386 C   0  0  0  0  0
   12.1804   -0.3635   -8.1306 C   0  0  0  0  0
   12.8060   -0.8913   -9.2657 C   0  0  0  0  0
   12.5786   -2.2118   -9.6443 C   0  0  0  0  0
   11.7228   -3.0078   -8.8913 C   0  0  0  0  0
   11.1120   -2.4870   -7.7488 C   0  0  0  0  0
    4.1584    0.3722    3.5350 H   0  0  0  0  0
    5.8886    0.0823    3.5283 H   0  0  0  0  0
    4.9165   -0.3795    2.1203 H   0  0  0  0  0
    7.3344    1.3590    2.1108 H   0  0  0  0  0
    6.7711    2.8794    1.4676 H   0  0  0  0  0
    7.3594    1.2953   -0.3537 H   0  0  0  0  0
    6.2549    0.1112    0.2679 H   0  0  0  0  0
    5.1295    1.1521   -1.5528 H   0  0  0  0  0
    3.0656    1.9535   -0.2789 H   0  0  0  0  0
    3.7851    0.4979    0.3244 H   0  0  0  0  0
    4.2125    3.3062    1.4823 H   0  0  0  0  0
    3.1930    2.0695    2.1687 H   0  0  0  0  0
    7.5489    3.1285   -1.3128 H   0  0  0  0  0
    6.7675    4.5365   -1.9343 H   0  0  0  0  0
    7.5032    3.3260   -3.7909 H   0  0  0  0  0
    6.8213    1.7798   -3.2501 H   0  0  0  0  0
    3.4138    3.6185   -3.8407 H   0  0  0  0  0
    3.8644    2.0443   -3.1889 H   0  0  0  0  0
    4.4736    4.8114   -2.0155 H   0  0  0  0  0
    3.3533    3.6706   -1.3583 H   0  0  0  0  0
    6.3198    1.8052   -7.0101 H   0  0  0  0  0
    5.2709    4.3400   -7.3677 H   0  0  0  0  0
    6.5908    3.6833   -8.3513 H   0  0  0  0  0
    7.5535    5.7278   -7.4670 H   0  0  0  0  0
    6.8385    5.4317   -5.8701 H   0  0  0  0  0
    9.1518    3.9420   -7.1795 H   0  0  0  0  0
    8.9718    4.5025   -5.4881 H   0  0  0  0  0
   12.8313    4.3066   -4.2134 H   0  0  0  0  0
   15.0907    3.2841   -3.9455 H   0  0  0  0  0
   15.4475    0.8925   -4.4544 H   0  0  0  0  0
   13.5709   -0.5330   -5.2481 H   0  0  0  0  0
    9.5853   -0.8349   -6.2008 H   0  0  0  0  0
   10.9671   -1.3515   -5.2311 H   0  0  0  0  0
   12.3829    0.6745   -7.8813 H   0  0  0  0  0
   13.4751   -0.2662   -9.8535 H   0  0  0  0  0
   13.0658   -2.6166  -10.5267 H   0  0  0  0  0
   11.5320   -4.0351   -9.1900 H   0  0  0  0  0
   10.4481   -3.1323   -7.1727 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL483036

>  <PubChem CID>
44579913

>  <Formula>
C30H38N6O2

>  <Molecular Weight>
514.674000

>  <IUPAC Name>
[(2R)-1-(1-benzylbenzimidazole-2-carbonyl)pyrrolidin-2-yl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CCC(CC1)N2CCN(CC2)C(=O)C3CCCN3C(=O)C4=NC5=CC=CC=C5N4CC6=CC=CC=C6

>  <Isomeric SMILES>
CN1CCC(CC1)N2CCN(CC2)C(=O)[C@H]3CCCN3C(=O)C4=NC5=CC=CC=C5N4CC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C30H38N6O2/c1-32-16-13-24(14-17-32)33-18-20-34(21-19-33)29(37)27-12-7-15-35(27)30(38)28-31-25-10-5-6-11-26(25)36(28)22-23-8-3-2-4-9-23/h2-6,8-11,24,27H,7,12-22H2,1H3/t27-/m1/s1

>  <InChI Key>
PMIBGRJDGXGXSR-HHHXNRCGSA-N

