
 CHEMBL93961

 78 82  0  0  0  0  0  0  0  0999 V2000
    1.8894    2.5605   -3.5120 C   0  0  0  0  0
    2.7845    2.5525   -2.3984 O   0  0  0  0  0
    2.6155    1.5211   -1.5381 C   0  0  0  0  0
    1.6499    0.7635   -1.5849 O   0  0  0  0  0
    3.6615    1.3939   -0.6393 N   0  0  0  0  0
    3.5818    0.2812    0.3109 C   0  0  0  0  0
    4.0945   -1.0409   -0.2725 C   0  0  0  0  0
    5.6064   -1.1013   -0.4774 C   0  0  0  0  0
    5.9132   -2.5883   -0.6006 C   0  0  0  0  0
    4.7907   -3.3127    0.1396 C   0  0  0  0  0
    3.8602   -2.2243    0.6663 C   0  0  0  0  0
    4.9047    2.2079   -0.6499 C   0  0  0  0  0
    5.6708    2.1927   -1.9865 C   0  0  0  0  0
    5.5810    3.4770   -2.8068 C   0  0  0  0  0
    5.7685    4.7030   -2.0256 N   0  0  0  0  0
    4.7337    4.7669   -0.9843 C   0  0  0  0  0
    4.7424    3.5934   -0.0062 C   0  0  0  0  0
    7.1298    4.8947   -1.5038 C   0  0  0  0  0
    8.2046    4.9559   -2.6028 C   0  0  0  0  0
    8.0030    6.0902   -3.6090 C   0  0  0  0  0
    9.3103    6.6934   -3.7989 N   0  0  0  0  0
   10.1248    6.4820   -2.6161 C   0  0  0  0  0
    9.6324    5.1473   -2.0286 C   0  0  0  0  0
   10.4743    3.9311   -2.4002 C   0  0  0  0  0
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   11.5187    2.5001   -4.0748 C   0  0  0  0  0
   11.8398    1.5692   -3.0926 C   0  0  0  0  0
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    9.5006    7.5844   -4.8412 C   0  0  0  0  0
    8.6653    7.7549   -5.7286 O   0  0  0  0  0
   10.6827    8.4702   -4.8603 C   0  0  0  0  0
   10.4118    9.8474   -4.7862 C   0  0  0  0  0
   11.4468   10.7802   -4.8599 C   0  0  0  0  0
   12.7612   10.3445   -5.0013 C   0  0  0  0  0
   13.0346    8.9792   -5.1065 C   0  0  0  0  0
   11.9955    8.0397   -5.0668 C   0  0  0  0  0
   12.4160    6.3970   -5.3736 Cl  0  0  0  0  0
    2.2191    3.3440   -4.2006 H   0  0  0  0  0
    0.8704    2.7840   -3.1865 H   0  0  0  0  0
    1.9324    1.6045   -4.0454 H   0  0  0  0  0
    2.5328    0.1534    0.5979 H   0  0  0  0  0
    4.1116    0.5532    1.2306 H   0  0  0  0  0
    3.5963   -1.2435   -1.2305 H   0  0  0  0  0
    6.1348   -0.6851    0.3888 H   0  0  0  0  0
    5.9341   -0.5598   -1.3675 H   0  0  0  0  0
    5.9185   -2.8892   -1.6547 H   0  0  0  0  0
    6.8984   -2.8258   -0.1871 H   0  0  0  0  0
    4.2555   -3.9716   -0.5537 H   0  0  0  0  0
    5.1765   -3.9354    0.9530 H   0  0  0  0  0
    2.8155   -2.5503    0.6742 H   0  0  0  0  0
    4.1398   -1.9657    1.6950 H   0  0  0  0  0
    5.5652    1.6686    0.0429 H   0  0  0  0  0
    5.3554    1.3455   -2.6061 H   0  0  0  0  0
    6.7310    2.0148   -1.7604 H   0  0  0  0  0
    6.2867    3.4188   -3.6407 H   0  0  0  0  0
    4.6196    3.5472   -3.3194 H   0  0  0  0  0
    4.8316    5.7051   -0.4231 H   0  0  0  0  0
    3.7497    4.8293   -1.4647 H   0  0  0  0  0
    5.5847    3.7434    0.6838 H   0  0  0  0  0
    3.8428    3.6292    0.6207 H   0  0  0  0  0
    7.3959    4.1016   -0.7945 H   0  0  0  0  0
    7.1616    5.8373   -0.9414 H   0  0  0  0  0
    8.1745    4.0109   -3.1562 H   0  0  0  0  0
    7.3334    6.8698   -3.2268 H   0  0  0  0  0
    7.6030    5.7318   -4.5632 H   0  0  0  0  0
   11.1950    6.5110   -2.8214 H   0  0  0  0  0
    9.8910    7.3036   -1.9275 H   0  0  0  0  0
    9.6255    5.2369   -0.9348 H   0  0  0  0  0
   10.5487    4.3495   -4.5280 H   0  0  0  0  0
   11.7826    2.3153   -5.1131 H   0  0  0  0  0
   12.3594    0.6539   -3.3624 H   0  0  0  0  0
   11.7148    1.0712   -1.0043 H   0  0  0  0  0
   10.5101    3.1305   -0.3857 H   0  0  0  0  0
    9.3823   10.1925   -4.7031 H   0  0  0  0  0
   11.2235   11.8440   -4.8245 H   0  0  0  0  0
   13.5713   11.0678   -5.0610 H   0  0  0  0  0
   14.0626    8.6541   -5.2518 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
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  2  3  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL93961

>  <PubChem CID>
490008

>  <Formula>
C31H40ClN3O3

>  <Molecular Weight>
538.129000

>  <IUPAC Name>
methyl N-[1-[[(3S,4S)-1-(2-chlorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-(cyclopentylmethyl)carbamate

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC(=O)N(CC1CCCC1)C2CCN(CC2)CC3CN(CC3C4=CC=CC=C4)C(=O)C5=CC=CC=C5Cl

>  <Isomeric SMILES>
COC(=O)N(CC1CCCC1)C2CCN(CC2)C[C@H]3CN(C[C@@H]3C4=CC=CC=C4)C(=O)C5=CC=CC=C5Cl

>  <InChI Std. ID>
InChI=1S/C31H40ClN3O3/c1-38-31(37)35(19-23-9-5-6-10-23)26-15-17-33(18-16-26)20-25-21-34(22-28(25)24-11-3-2-4-12-24)30(36)27-13-7-8-14-29(27)32/h2-4,7-8,11-14,23,25-26,28H,5-6,9-10,15-22H2,1H3/t25-,28+/m0/s1

>  <InChI Key>
AYBYDZGKZJGCDX-LBNVMWSVSA-N

