
 CHEMBL3331158

 70 72  0  0  0  0  0  0  0  0999 V2000
    3.2787    1.8922   -3.1299 C   0  0  0  0  0
    3.9293    0.7384   -2.3731 C   0  0  0  0  0
    5.1347    1.2233   -1.5691 C   0  0  0  0  0
    5.1790    0.2543   -0.4112 C   0  0  0  0  0
    3.7086    0.0551   -0.1002 C   0  0  0  0  0
    2.9963    0.1414   -1.3886 N   0  0  0  0  0
    2.4772   -1.1798   -1.7995 C   0  0  0  0  0
    1.6163   -1.0986   -3.0640 C   0  0  0  0  0
    0.8973   -2.4038   -3.4077 C   0  0  0  0  0
    1.8504   -3.4404   -3.6455 O   0  0  0  0  0
    1.4726   -4.4899   -4.4393 C   0  0  0  0  0
    0.2194   -4.6801   -5.0206 C   0  0  0  0  0
   -0.0093   -5.7724   -5.8724 C   0  0  0  0  0
    1.0093   -6.6850   -6.1584 C   0  0  0  0  0
    2.2516   -6.5233   -5.5343 C   0  0  0  0  0
    2.4748   -5.4325   -4.6818 C   0  0  0  0  0
    0.7739   -7.8371   -7.0907 C   0  0  0  0  0
    0.1207   -7.8034   -8.2163 N   0  0  0  0  0
   -0.3792   -6.5492   -8.5755 O   0  0  0  0  0
   -1.5435   -6.7063   -9.4118 C   0  0  0  0  0
   -1.2145   -7.4847  -10.6927 C   0  0  0  0  0
   -2.6645   -7.3975   -8.6220 C   0  0  0  0  0
   -1.9912   -5.2904   -9.7879 C   0  0  0  0  0
    1.3972   -9.1890   -6.6829 C   0  0  0  0  0
    0.6508  -10.3612   -7.1596 N   0  0  0  0  0
    0.8513  -10.7723   -8.5470 C   0  0  0  0  0
    0.2664  -12.1395   -8.8627 C   0  0  0  0  0
   -1.1847  -12.1648   -8.4218 C   0  0  0  0  0
   -1.2640  -11.9251   -6.9257 C   0  0  0  0  0
   -0.4794  -10.7173   -6.4403 C   0  0  0  0  0
   -0.7957  -10.1684   -5.3851 O   0  0  0  0  0
    2.4111    1.5602   -3.7074 H   0  0  0  0  0
    3.9918    2.3397   -3.8307 H   0  0  0  0  0
    2.9416    2.6807   -2.4477 H   0  0  0  0  0
    4.2849   -0.0160   -3.0875 H   0  0  0  0  0
    4.9866    2.2440   -1.1950 H   0  0  0  0  0
    6.0589    1.2057   -2.1550 H   0  0  0  0  0
    5.6376   -0.6915   -0.7241 H   0  0  0  0  0
    5.7401    0.6495    0.4398 H   0  0  0  0  0
    3.5328   -0.8746    0.4532 H   0  0  0  0  0
    3.3555    0.8771    0.5341 H   0  0  0  0  0
    1.8464   -1.5702   -0.9907 H   0  0  0  0  0
    3.2999   -1.8927   -1.9413 H   0  0  0  0  0
    2.2493   -0.8292   -3.9179 H   0  0  0  0  0
    0.8623   -0.3104   -2.9459 H   0  0  0  0  0
    0.2983   -2.1932   -4.3010 H   0  0  0  0  0
    0.2339   -2.7068   -2.5905 H   0  0  0  0  0
   -0.6089   -4.0025   -4.8450 H   0  0  0  0  0
   -0.9973   -5.8972   -6.3066 H   0  0  0  0  0
    3.0671   -7.2189   -5.7096 H   0  0  0  0  0
    3.4491   -5.3104   -4.2109 H   0  0  0  0  0
   -0.3774   -7.0213  -11.2273 H   0  0  0  0  0
   -2.0774   -7.5271  -11.3657 H   0  0  0  0  0
   -0.9164   -8.5144  -10.4744 H   0  0  0  0  0
   -2.8735   -6.8593   -7.6916 H   0  0  0  0  0
   -2.3839   -8.4175   -8.3355 H   0  0  0  0  0
   -3.5899   -7.4569   -9.2053 H   0  0  0  0  0
   -2.1927   -4.6929   -8.8907 H   0  0  0  0  0
   -2.8945   -5.3031  -10.4061 H   0  0  0  0  0
   -1.2019   -4.7660  -10.3391 H   0  0  0  0  0
    1.4669   -9.2436   -5.5912 H   0  0  0  0  0
    2.4133   -9.2418   -7.0886 H   0  0  0  0  0
    1.9276  -10.7782   -8.7571 H   0  0  0  0  0
    0.3851  -10.0331   -9.2014 H   0  0  0  0  0
    0.3408  -12.3385   -9.9366 H   0  0  0  0  0
    0.8326  -12.9224   -8.3422 H   0  0  0  0  0
   -1.7521  -11.3933   -8.9561 H   0  0  0  0  0
   -1.6381  -13.1311   -8.6686 H   0  0  0  0  0
   -2.3136  -11.7901   -6.6407 H   0  0  0  0  0
   -0.8804  -12.7982   -6.3855 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  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
 12 48  1  0  0  0
 13 14  2  0  0  0
 13 49  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 50  1  0  0  0
 16 51  1  0  0  0
 17 24  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 21 54  1  0  0  0
 22 55  1  0  0  0
 22 56  1  0  0  0
 22 57  1  0  0  0
 23 58  1  0  0  0
 23 59  1  0  0  0
 23 60  1  0  0  0
 24 25  1  0  0  0
 24 61  1  0  0  0
 24 62  1  0  0  0
 25 30  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 63  1  0  0  0
 26 64  1  0  0  0
 27 28  1  0  0  0
 27 65  1  0  0  0
 27 66  1  0  0  0
 28 29  1  0  0  0
 28 67  1  0  0  0
 28 68  1  0  0  0
 29 30  1  0  0  0
 29 69  1  0  0  0
 29 70  1  0  0  0
 30 31  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL3331158

>  <PubChem CID>
118713505

>  <Formula>
C25H39N3O3

>  <Molecular Weight>
429.605000

>  <IUPAC Name>
1-[(2Z)-2-[(2-methylpropan-2-yl)oxyimino]-2-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethyl]piperidin-2-one

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CCCN1CCCOC2=CC=C(C=C2)C(=NOC(C)(C)C)CN3CCCCC3=O

>  <Isomeric SMILES>
C[C@H]1CCCN1CCCOC2=CC=C(C=C2)/C(=N/OC(C)(C)C)/CN3CCCCC3=O

>  <InChI Std. ID>
InChI=1S/C25H39N3O3/c1-20-9-7-16-27(20)17-8-18-30-22-13-11-21(12-14-22)23(26-31-25(2,3)4)19-28-15-6-5-10-24(28)29/h11-14,20H,5-10,15-19H2,1-4H3/b26-23+/t20-/m0/s1

>  <InChI Key>
BEANPAMAANUICN-FXFSXJFASA-N

