
 CHEMBL103619

 60 63  0  0  0  0  0  0  0  0999 V2000
    0.9008    3.4974    3.7179 C   0  0  0  0  0
    2.2122    3.0622    3.1328 C   0  0  0  0  0
    2.4874    3.0535    1.7558 C   0  0  0  0  0
    3.7399    2.5364    1.3618 C   0  0  0  0  0
    4.6546    2.0867    2.3070 C   0  0  0  0  0
    4.2887    2.1403    3.6340 C   0  0  0  0  0
    3.0972    2.6066    4.0585 N   0  0  0  0  0
    1.5000    3.5451    0.6897 C   0  0  0  0  0
    2.2000    4.5023   -0.2278 C   0  0  0  0  0
    2.7203    5.2480   -0.9563 N   0  0  0  0  0
    0.8610    2.3931   -0.0109 N   0  0  0  0  0
    0.1361    2.7226   -1.2505 C   0  0  0  0  0
   -0.2369    1.4186   -2.0037 C   0  0  0  0  0
   -0.7097    0.3495   -1.1134 N   0  0  0  0  0
   -1.1340    0.7950    0.2055 C   0  0  0  0  0
   -0.0420    1.6385    0.8974 C   0  0  0  0  0
   -0.8174   -0.9904   -1.4287 C   0  0  0  0  0
   -1.3130   -1.8069   -0.6471 O   0  0  0  0  0
   -0.3576   -1.4620   -2.7901 C   0  0  0  0  0
   -1.5496   -1.4935   -3.7572 C   0  0  0  0  0
   -1.1627   -1.7034   -5.2170 C   0  0  0  0  0
   -1.9708   -1.1482   -6.2246 C   0  0  0  0  0
   -1.6418   -1.3046   -7.5723 C   0  0  0  0  0
   -0.5046   -2.0223   -7.9337 C   0  0  0  0  0
    0.2945   -2.5974   -6.9493 C   0  0  0  0  0
   -0.0367   -2.4479   -5.6011 C   0  0  0  0  0
   -2.5852   -2.4408   -3.3476 N   0  0  0  0  0
   -2.3814   -3.7721   -3.1235 C   0  0  0  0  0
   -1.3426   -4.3984   -3.2745 O   0  0  0  0  0
   -3.6639   -4.3924   -2.6560 C   0  0  0  0  0
   -4.6491   -3.2424   -2.6042 C   0  0  0  0  0
   -3.8720   -2.0617   -3.0999 C   0  0  0  0  0
   -4.3450   -0.9429   -3.2440 O   0  0  0  0  0
    0.1549    2.7077    3.5961 H   0  0  0  0  0
    0.5392    4.4258    3.2707 H   0  0  0  0  0
    1.0035    3.6783    4.7933 H   0  0  0  0  0
    4.0137    2.4823    0.3089 H   0  0  0  0  0
    5.6243    1.7017    2.0131 H   0  0  0  0  0
    4.9576    1.7960    4.4173 H   0  0  0  0  0
    0.7099    4.1452    1.1556 H   0  0  0  0  0
    0.7382    3.3221   -1.9411 H   0  0  0  0  0
   -0.7670    3.3039   -1.0221 H   0  0  0  0  0
   -1.0289    1.6214   -2.7329 H   0  0  0  0  0
    0.6440    1.0671   -2.5467 H   0  0  0  0  0
   -2.0366    1.4013    0.0554 H   0  0  0  0  0
   -1.4144   -0.0396    0.8557 H   0  0  0  0  0
   -0.5744    2.3204    1.5693 H   0  0  0  0  0
    0.5723    0.9712    1.5122 H   0  0  0  0  0
    0.0977   -2.4487   -2.6482 H   0  0  0  0  0
    0.4469   -0.8330   -3.1766 H   0  0  0  0  0
   -1.9951   -0.4897   -3.7126 H   0  0  0  0  0
   -2.8667   -0.5864   -5.9632 H   0  0  0  0  0
   -2.2745   -0.8673   -8.3403 H   0  0  0  0  0
   -0.2457   -2.1426   -8.9823 H   0  0  0  0  0
    1.1746   -3.1713   -7.2289 H   0  0  0  0  0
    0.5937   -2.9346   -4.8598 H   0  0  0  0  0
   -3.9834   -5.1598   -3.3668 H   0  0  0  0  0
   -3.5236   -4.8420   -1.6687 H   0  0  0  0  0
   -5.5122   -3.4241   -3.2504 H   0  0  0  0  0
   -4.9890   -3.0541   -1.5813 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  3  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
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 20 21  1  0  0  0
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 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
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 26 56  1  0  0  0
 27 32  1  0  0  0
 27 28  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
 31 32  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
 32 33  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL103619

>  <PubChem CID>
10252942

>  <Formula>
C25H27N5O3

>  <Molecular Weight>
445.523000

>  <IUPAC Name>
2-[4-[3-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoyl]piperazin-1-yl]-2-(2-methylpyridin-3-yl)acetonitrile

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=CC=N1)C(C#N)N2CCN(CC2)C(=O)CC(C3=CC=CC=C3)N4C(=O)CCC4=O

>  <Isomeric SMILES>
CC1=C(C=CC=N1)C(C#N)N2CCN(CC2)C(=O)CC(C3=CC=CC=C3)N4C(=O)CCC4=O

>  <InChI Std. ID>
InChI=1S/C25H27N5O3/c1-18-20(8-5-11-27-18)22(17-26)28-12-14-29(15-13-28)25(33)16-21(19-6-3-2-4-7-19)30-23(31)9-10-24(30)32/h2-8,11,21-22H,9-10,12-16H2,1H3

>  <InChI Key>
KSOJRNIWBLEKEZ-UHFFFAOYSA-N

