
 CHEMBL1760086

 62 65  0  0  0  0  0  0  0  0999 V2000
    1.6160    2.9921    6.1247 C   0  0  0  0  0
    1.6560    2.7404    4.7276 O   0  0  0  0  0
    2.5577    3.4560    3.9814 C   0  0  0  0  0
    2.4762    3.2957    2.5872 C   0  0  0  0  0
    3.3427    4.0043    1.7447 C   0  0  0  0  0
    4.3231    4.8530    2.2802 C   0  0  0  0  0
    4.4159    4.9862    3.6697 C   0  0  0  0  0
    3.5407    4.2954    4.5135 C   0  0  0  0  0
    5.2265    5.6577    1.3721 C   0  0  0  0  0
    4.6766    7.0769    1.1569 C   0  0  0  0  0
    5.4389    7.8658    0.1773 N   0  0  0  0  0
    4.7605    9.1460   -0.1080 C   0  0  0  0  0
    5.8355    9.9585   -0.8347 C   0  0  0  0  0
    7.0672    9.6241    0.0253 C   0  0  0  0  0
    6.8070    8.2200    0.6039 C   0  0  0  0  0
    8.4039    9.8098   -0.5992 C   0  0  0  0  0
    9.0973    9.2164   -1.6357 C   0  0  0  0  0
   10.3449    9.8811   -1.7243 C   0  0  0  0  0
   10.3481   10.8218   -0.7237 C   0  0  0  0  0
    9.1786   10.7866   -0.0378 O   0  0  0  0  0
    5.8711    9.6212   -2.3376 C   0  0  0  0  0
    6.0194    8.2070   -2.6095 N   0  0  0  0  0
    5.7205    7.6373   -3.8244 C   0  0  0  0  0
    5.3608    8.2906   -4.7973 O   0  0  0  0  0
    5.8738    6.1514   -3.9242 C   0  0  0  0  0
    6.0193    5.3189   -2.8058 C   0  0  0  0  0
    6.2136    3.9481   -2.9761 C   0  0  0  0  0
    6.2522    3.3878   -4.2498 C   0  0  0  0  0
    6.0822    4.2040   -5.3667 C   0  0  0  0  0
    5.8916    5.5786   -5.2044 C   0  0  0  0  0
    6.4133    2.9400   -1.5944 Cl  0  0  0  0  0
    1.4733    2.4879    2.1067 O   0  0  0  0  0
    1.8402    1.6827    0.9924 C   0  0  0  0  0
    1.3982    4.0451    6.3328 H   0  0  0  0  0
    2.5462    2.6768    6.6081 H   0  0  0  0  0
    0.8032    2.3948    6.5491 H   0  0  0  0  0
    3.2446    3.9241    0.6660 H   0  0  0  0  0
    5.1664    5.6404    4.1092 H   0  0  0  0  0
    3.6523    4.4355    5.5831 H   0  0  0  0  0
    5.3205    5.1402    0.4111 H   0  0  0  0  0
    6.2349    5.6892    1.8024 H   0  0  0  0  0
    4.6184    7.6064    2.1172 H   0  0  0  0  0
    3.6450    6.9849    0.7904 H   0  0  0  0  0
    4.4702    9.6567    0.8197 H   0  0  0  0  0
    3.8631    8.9993   -0.7185 H   0  0  0  0  0
    5.6169   11.0308   -0.7508 H   0  0  0  0  0
    7.0216   10.3102    0.8868 H   0  0  0  0  0
    7.5138    7.4683    0.2358 H   0  0  0  0  0
    6.8987    8.2588    1.6969 H   0  0  0  0  0
    8.7470    8.4146   -2.2704 H   0  0  0  0  0
   11.1426    9.6977   -2.4303 H   0  0  0  0  0
   11.0653   11.5582   -0.3887 H   0  0  0  0  0
    6.6792   10.1543   -2.8491 H   0  0  0  0  0
    4.9358    9.9543   -2.8042 H   0  0  0  0  0
    6.1967    7.6284   -1.8000 H   0  0  0  0  0
    5.9753    5.7077   -1.7965 H   0  0  0  0  0
    6.4106    2.3202   -4.3779 H   0  0  0  0  0
    6.1035    3.7737   -6.3649 H   0  0  0  0  0
    5.7660    6.2078   -6.0845 H   0  0  0  0  0
    1.1017    0.8796    0.9052 H   0  0  0  0  0
    2.8234    1.2193    1.1303 H   0  0  0  0  0
    1.8084    2.2642    0.0661 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 21  1  0  0  0
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 14 15  1  0  0  0
 14 16  1  0  0  0
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 15 48  1  0  0  0
 15 49  1  0  0  0
 16 17  2  0  0  0
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 19 20  1  0  0  0
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 21 22  1  0  0  0
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 23 25  1  0  0  0
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 25 30  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 27 28  2  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 29 30  2  0  0  0
 29 58  1  0  0  0
 30 59  1  0  0  0
 32 33  1  0  0  0
 33 60  1  0  0  0
 33 61  1  0  0  0
 33 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1760086

>  <PubChem CID>
54586798

>  <Formula>
C26H29ClN2O4

>  <Molecular Weight>
468.978000

>  <IUPAC Name>
3-chloro-N-[[(3S,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(furan-2-yl)pyrrolidin-3-yl]methyl]benzamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=C(C=C(C=C1)CCN2CC(C(C2)C3=CC=CO3)CNC(=O)C4=CC(=CC=C4)Cl)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)CCN2C[C@@H]([C@H](C2)C3=CC=CO3)CNC(=O)C4=CC(=CC=C4)Cl)OC

>  <InChI Std. ID>
InChI=1S/C26H29ClN2O4/c1-31-24-9-8-18(13-25(24)32-2)10-11-29-16-20(22(17-29)23-7-4-12-33-23)15-28-26(30)19-5-3-6-21(27)14-19/h3-9,12-14,20,22H,10-11,15-17H2,1-2H3,(H,28,30)/t20-,22-/m0/s1

>  <InChI Key>
AIQNUPQVDMPEKY-UNMCSNQZSA-N

