
 CHEMBL257606

 58 60  0  0  0  0  0  0  0  0999 V2000
   -0.9669   -4.8623    2.1907 C   0  0  0  0  0
   -1.3633   -3.9822    1.0129 C   0  0  0  0  0
   -2.4710   -3.0042    1.3848 C   0  0  0  0  0
   -2.3104   -1.9241    0.3398 C   0  0  0  0  0
   -0.8038   -1.8230    0.1706 C   0  0  0  0  0
   -0.2434   -3.1258    0.5708 N   0  0  0  0  0
    0.5405   -3.7677   -0.4990 C   0  0  0  0  0
    1.8573   -3.0288   -0.8463 C   0  0  0  0  0
    2.5652   -3.6503   -1.9913 N   0  0  0  0  0
    1.9021   -3.4588   -3.3029 C   0  0  0  0  0
    1.6371   -4.8942   -3.7801 C   0  0  0  0  0
    2.5987   -5.6887   -2.9978 N   0  0  0  0  0
    3.1460   -4.9395   -1.9443 C   0  0  0  0  0
    4.1207   -5.3055   -1.0700 C   0  0  0  0  0
    4.7132   -6.5806   -1.0695 C   0  0  0  0  0
    5.1982   -7.6244   -1.0691 N   0  0  0  0  0
    4.6729   -4.3790   -0.1388 C   0  0  0  0  0
    5.1456   -3.6559    0.6385 N   0  0  0  0  0
    2.5932   -7.1353   -3.2375 C   0  0  0  0  0
    1.6660   -7.8832   -2.2501 C   0  0  0  0  0
    1.5336   -9.3211   -2.5544 N   0  0  0  0  0
    2.7355  -10.1033   -2.2122 C   0  0  0  0  0
    2.9380  -10.3304   -0.7105 C   0  0  0  0  0
    1.6950  -10.9291   -0.0639 C   0  0  0  0  0
    0.4594  -10.1090   -0.4154 C   0  0  0  0  0
    0.3418   -9.9144   -1.9281 C   0  0  0  0  0
   -0.1676   -5.5581    1.9158 H   0  0  0  0  0
   -1.8233   -5.4534    2.5323 H   0  0  0  0  0
   -0.6147   -4.2642    3.0388 H   0  0  0  0  0
   -1.7230   -4.6119    0.1874 H   0  0  0  0  0
   -2.3218   -2.5844    2.3871 H   0  0  0  0  0
   -3.4632   -3.4648    1.3483 H   0  0  0  0  0
   -2.7720   -2.2442   -0.6023 H   0  0  0  0  0
   -2.7657   -0.9770    0.6429 H   0  0  0  0  0
   -0.5568   -1.5144   -0.8507 H   0  0  0  0  0
   -0.4056   -1.0607    0.8506 H   0  0  0  0  0
   -0.0819   -3.8763   -1.3962 H   0  0  0  0  0
    0.8080   -4.7849   -0.1860 H   0  0  0  0  0
    2.4949   -2.9968    0.0410 H   0  0  0  0  0
    1.6580   -1.9821   -1.1042 H   0  0  0  0  0
    2.6051   -2.9563   -3.9774 H   0  0  0  0  0
    0.9846   -2.8629   -3.2595 H   0  0  0  0  0
    0.6130   -5.1970   -3.5351 H   0  0  0  0  0
    1.7958   -4.9941   -4.8583 H   0  0  0  0  0
    3.6137   -7.5225   -3.2240 H   0  0  0  0  0
    2.2356   -7.3233   -4.2589 H   0  0  0  0  0
    0.6767   -7.4136   -2.3317 H   0  0  0  0  0
    1.9883   -7.7143   -1.2171 H   0  0  0  0  0
    3.6354   -9.6527   -2.6429 H   0  0  0  0  0
    2.6495  -11.0823   -2.7025 H   0  0  0  0  0
    3.7915  -10.9998   -0.5528 H   0  0  0  0  0
    3.1829   -9.3869   -0.2114 H   0  0  0  0  0
    1.5621  -11.9598   -0.4147 H   0  0  0  0  0
    1.8208  -10.9741    1.0234 H   0  0  0  0  0
   -0.4357  -10.6178   -0.0398 H   0  0  0  0  0
    0.5053   -9.1360    0.0881 H   0  0  0  0  0
    0.1591  -10.8902   -2.3974 H   0  0  0  0  0
   -0.5474   -9.3145   -2.1571 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 37  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 13  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 19  1  0  0  0
 13 14  2  0  0  0
 14 17  1  0  0  0
 14 15  1  0  0  0
 15 16  3  0  0  0
 17 18  3  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 23 52  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 24 54  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 25 56  1  0  0  0
 26 57  1  0  0  0
 26 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL257606

>  <PubChem CID>
44447985

>  <Formula>
C20H32N6

>  <Molecular Weight>
356.518000

>  <IUPAC Name>
2-[1-[2-(2-methylpyrrolidin-1-yl)ethyl]-3-(2-piperidin-1-ylethyl)imidazolidin-2-ylidene]propanedinitrile

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1CCCN1CCN2CCN(C2=C(C#N)C#N)CCN3CCCCC3

>  <Isomeric SMILES>
CC1CCCN1CCN2CCN(C2=C(C#N)C#N)CCN3CCCCC3

>  <InChI Std. ID>
InChI=1S/C20H32N6/c1-18-6-5-9-24(18)12-13-26-15-14-25(20(26)19(16-21)17-22)11-10-23-7-3-2-4-8-23/h18H,2-15H2,1H3

>  <InChI Key>
BQWBRQKHFWLAJX-UHFFFAOYSA-N

