
 CHEMBL1951061

 61 63  0  0  0  0  0  0  0  0999 V2000
    3.8919    3.5836   -4.5503 C   0  0  0  0  0
    4.0230    2.3491   -3.6612 C   0  0  0  0  0
    4.4879    2.7241   -2.2513 C   0  0  0  0  0
    3.5806    1.9433   -1.3223 C   0  0  0  0  0
    2.2960    1.8186   -2.1156 C   0  0  0  0  0
    2.7069    1.7034   -3.5169 N   0  0  0  0  0
    2.6410    0.3376   -4.0588 C   0  0  0  0  0
    3.4842   -0.7348   -3.3492 C   0  0  0  0  0
    3.4302   -2.0803   -4.0768 C   0  0  0  0  0
    2.0996   -2.5900   -4.0170 O   0  0  0  0  0
    1.8773   -3.8308   -4.5461 C   0  0  0  0  0
    2.7977   -4.6071   -5.2534 C   0  0  0  0  0
    2.4335   -5.8706   -5.7462 C   0  0  0  0  0
    1.1547   -6.3777   -5.5078 C   0  0  0  0  0
    0.2247   -5.5834   -4.8237 C   0  0  0  0  0
    0.5862   -4.3211   -4.3478 C   0  0  0  0  0
    0.7018   -7.7225   -5.9705 C   0  0  0  0  0
   -0.4903   -7.8208   -6.2896 O   0  0  0  0  0
    1.6720   -8.9489   -6.0579 C   0  0  0  0  0
    2.6534   -8.9408   -4.8610 C   0  0  0  0  0
    0.7945  -10.2177   -5.8685 C   0  0  0  0  0
    2.4070   -8.9106   -7.3675 N   0  0  0  0  0
    1.5018   -8.8722   -8.5484 C   0  0  0  0  0
    2.2729   -8.8531   -9.8800 C   0  0  0  0  0
    3.1440   -9.9835   -9.9924 O   0  0  0  0  0
    4.0768   -9.9835   -8.9081 C   0  0  0  0  0
    3.3533  -10.0386   -7.5510 C   0  0  0  0  0
    3.5563    3.3092   -5.5562 H   0  0  0  0  0
    4.8565    4.0939   -4.6444 H   0  0  0  0  0
    3.1726    4.3023   -4.1401 H   0  0  0  0  0
    4.7606    1.6794   -4.1193 H   0  0  0  0  0
    4.3752    3.7979   -2.0597 H   0  0  0  0  0
    5.5386    2.4628   -2.0868 H   0  0  0  0  0
    4.0117    0.9590   -1.1117 H   0  0  0  0  0
    3.4317    2.4570   -0.3678 H   0  0  0  0  0
    1.6600    0.9989   -1.7656 H   0  0  0  0  0
    1.7117    2.7410   -2.0075 H   0  0  0  0  0
    2.9247    0.3774   -5.1185 H   0  0  0  0  0
    1.5886    0.0260   -4.0552 H   0  0  0  0  0
    3.1106   -0.8755   -2.3284 H   0  0  0  0  0
    4.5310   -0.4202   -3.2841 H   0  0  0  0  0
    4.1151   -2.7728   -3.5723 H   0  0  0  0  0
    3.7418   -1.9486   -5.1196 H   0  0  0  0  0
    3.8055   -4.2556   -5.4493 H   0  0  0  0  0
    3.1595   -6.4353   -6.3250 H   0  0  0  0  0
   -0.7893   -5.9430   -4.6576 H   0  0  0  0  0
   -0.1465   -3.7171   -3.8165 H   0  0  0  0  0
    3.4767   -8.2335   -4.9959 H   0  0  0  0  0
    3.1121   -9.9245   -4.7063 H   0  0  0  0  0
    2.1404   -8.6732   -3.9298 H   0  0  0  0  0
    0.0426  -10.3350   -6.6549 H   0  0  0  0  0
    0.2424  -10.1612   -4.9216 H   0  0  0  0  0
    1.3918  -11.1346   -5.8345 H   0  0  0  0  0
    0.8745   -7.9759   -8.5265 H   0  0  0  0  0
    0.8483   -9.7512   -8.5573 H   0  0  0  0  0
    1.5658   -8.8986  -10.7150 H   0  0  0  0  0
    2.8575   -7.9321   -9.9894 H   0  0  0  0  0
    4.7121  -10.8681   -9.0218 H   0  0  0  0  0
    4.7211   -9.0997   -8.9823 H   0  0  0  0  0
    2.8205  -10.9947   -7.4968 H   0  0  0  0  0
    4.1201  -10.0281   -6.7702 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
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 19 22  1  0  0  0
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 22 23  1  0  0  0
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 27 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1951061

>  <PubChem CID>
49858198

>  <Formula>
C22H34N2O3

>  <Molecular Weight>
374.525000

>  <IUPAC Name>
2-methyl-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-morpholin-4-ylpropan-1-one

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CCCN1CCCOC2=CC=C(C=C2)C(=O)C(C)(C)N3CCOCC3

>  <Isomeric SMILES>
C[C@@H]1CCCN1CCCOC2=CC=C(C=C2)C(=O)C(C)(C)N3CCOCC3

>  <InChI Std. ID>
InChI=1S/C22H34N2O3/c1-18-6-4-11-23(18)12-5-15-27-20-9-7-19(8-10-20)21(25)22(2,3)24-13-16-26-17-14-24/h7-10,18H,4-6,11-17H2,1-3H3/t18-/m1/s1

>  <InChI Key>
BHDCLPFWVQAYDG-GOSISDBHSA-N

