
 CHEMBL359561

 61 64  0  0  0  0  0  0  0  0999 V2000
    7.7607    2.6449   -5.1447 C   0  0  0  0  0
    7.3547    3.7328   -4.1697 C   0  0  0  0  0
    7.8956    3.4769   -2.8515 N   0  0  0  0  0
    7.3295    4.0535   -1.7443 C   0  0  0  0  0
    6.2990    4.7128   -1.7472 O   0  0  0  0  0
    8.0756    3.8002   -0.6272 N   0  0  0  0  0
    7.6527    4.2377    0.7014 C   0  0  0  0  0
    6.7210    3.2249    1.3556 C   0  0  0  0  0
    7.6743    2.1501    1.8853 C   0  0  0  0  0
    8.9411    2.8459    2.1127 N   0  0  0  0  0
    8.8454    4.2439    1.6695 C   0  0  0  0  0
   10.1082    2.2345    2.5357 C   0  0  0  0  0
   10.2346    0.8563    2.8928 C   0  0  0  0  0
    9.3601   -0.2729    2.9976 C   0  0  0  0  0
   10.1128   -1.3533    3.4066 C   0  0  0  0  0
   11.4072   -0.9728    3.5662 O   0  0  0  0  0
   11.4806    0.3513    3.2664 C   0  0  0  0  0
   12.6551    1.0895    3.3354 C   0  0  0  0  0
   12.5457    2.4354    3.0231 C   0  0  0  0  0
   11.3134    2.9821    2.6472 C   0  0  0  0  0
    9.8132   -2.7717    3.7389 C   0  0  0  0  0
    8.6403   -3.3412    2.9377 C   0  0  0  0  0
    8.4143   -4.8391    3.1785 C   0  0  0  0  0
    8.0337   -5.1626    4.6257 C   0  0  0  0  0
    7.7160   -6.6237    4.8237 C   0  0  0  0  0
    8.7418   -7.5460    5.0720 C   0  0  0  0  0
    8.4461   -8.8942    5.2802 C   0  0  0  0  0
    7.1246   -9.3338    5.2356 C   0  0  0  0  0
    6.0987   -8.4275    4.9744 C   0  0  0  0  0
    6.3923   -7.0789    4.7656 C   0  0  0  0  0
    7.3691    2.8594   -6.1435 H   0  0  0  0  0
    7.3728    1.6722   -4.8242 H   0  0  0  0  0
    8.8505    2.5625   -5.2123 H   0  0  0  0  0
    6.2632    3.8042   -4.1137 H   0  0  0  0  0
    7.7400    4.7037   -4.4997 H   0  0  0  0  0
    8.8958    3.3549   -2.7908 H   0  0  0  0  0
    8.6749    2.9866   -0.6589 H   0  0  0  0  0
    7.1899    5.2261    0.6162 H   0  0  0  0  0
    5.9695    2.8074    0.6784 H   0  0  0  0  0
    6.1971    3.6941    2.1977 H   0  0  0  0  0
    7.2710    1.7212    2.8080 H   0  0  0  0  0
    7.7984    1.3642    1.1316 H   0  0  0  0  0
    8.6419    4.8833    2.5358 H   0  0  0  0  0
    9.7393    4.6048    1.1511 H   0  0  0  0  0
    8.2983   -0.3035    2.8142 H   0  0  0  0  0
   13.5921    0.6356    3.6324 H   0  0  0  0  0
   13.4245    3.0735    3.0722 H   0  0  0  0  0
   11.3138    4.0481    2.4348 H   0  0  0  0  0
    9.6007   -2.8253    4.8124 H   0  0  0  0  0
   10.7063   -3.3816    3.5557 H   0  0  0  0  0
    8.8213   -3.1884    1.8659 H   0  0  0  0  0
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    9.3153   -5.3958    2.8921 H   0  0  0  0  0
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    7.1706   -4.5572    4.9300 H   0  0  0  0  0
    8.8472   -4.8923    5.3089 H   0  0  0  0  0
    9.7777   -7.2170    5.1140 H   0  0  0  0  0
    9.2470   -9.6004    5.4821 H   0  0  0  0  0
    6.8943  -10.3821    5.4047 H   0  0  0  0  0
    5.0680   -8.7703    4.9378 H   0  0  0  0  0
    5.5801   -6.3837    4.5660 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
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 12 13  2  0  0  0
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 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 28  2  0  0  0
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 29 30  2  0  0  0
 29 60  1  0  0  0
 30 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL359561

>  <PubChem CID>
44394338

>  <Formula>
C25H31N3O2

>  <Molecular Weight>
405.542000

>  <IUPAC Name>
1-ethyl-3-[(3S)-1-[2-(4-phenylbutyl)-1-benzofuran-4-yl]pyrrolidin-3-yl]urea

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCNC(=O)NC1CCN(C1)C2=C3C=C(OC3=CC=C2)CCCCC4=CC=CC=C4

>  <Isomeric SMILES>
CCNC(=O)N[C@H]1CCN(C1)C2=C3C=C(OC3=CC=C2)CCCCC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C25H31N3O2/c1-2-26-25(29)27-20-15-16-28(18-20)23-13-8-14-24-22(23)17-21(30-24)12-7-6-11-19-9-4-3-5-10-19/h3-5,8-10,13-14,17,20H,2,6-7,11-12,15-16,18H2,1H3,(H2,26,27,29)/t20-/m0/s1

>  <InChI Key>
CYFFUVJFCPIIJE-FQEVSTJZSA-N

