
 CHEMBL100340

 61 63  0  0  0  0  0  0  0  0999 V2000
    1.3751    2.6880    3.3984 C   0  0  0  0  0
    2.6194    2.1140    2.7848 C   0  0  0  0  0
    2.8573    2.1201    1.4009 C   0  0  0  0  0
    4.0435    1.5062    0.9525 C   0  0  0  0  0
    4.9335    0.9416    1.8588 C   0  0  0  0  0
    4.6106    0.9906    3.1988 C   0  0  0  0  0
    3.4818    1.5566    3.6737 N   0  0  0  0  0
    1.8710    2.7160    0.3909 C   0  0  0  0  0
    2.5872    3.7348   -0.4405 C   0  0  0  0  0
    3.1258    4.5303   -1.0979 N   0  0  0  0  0
    1.2110    1.6491   -0.4293 N   0  0  0  0  0
    0.2638    2.2090   -1.4256 C   0  0  0  0  0
   -0.4031    1.1179   -2.2969 C   0  0  0  0  0
   -0.9545   -0.0060   -1.5355 N   0  0  0  0  0
   -0.1488   -0.4472   -0.3976 C   0  0  0  0  0
    0.4430    0.7080    0.4190 C   0  0  0  0  0
   -1.8236   -0.9550   -2.0636 C   0  0  0  0  0
   -2.0282   -2.0289   -1.4871 O   0  0  0  0  0
   -2.6140   -0.6462   -3.3214 C   0  0  0  0  0
   -1.8414   -0.7025   -4.6582 C   0  0  0  0  0
   -0.9909   -1.9550   -4.8696 C   0  0  0  0  0
    0.1903   -1.8626   -5.6280 C   0  0  0  0  0
    0.9688   -2.9937   -5.8856 C   0  0  0  0  0
    0.5816   -4.2355   -5.3892 C   0  0  0  0  0
   -0.5863   -4.3477   -4.6408 C   0  0  0  0  0
   -1.3704   -3.2192   -4.3897 C   0  0  0  0  0
   -2.7672   -0.4355   -5.7944 N   0  0  0  0  0
   -3.1064   -1.5052   -6.7301 C   0  0  0  0  0
   -3.3569    0.8206   -5.8744 C   0  0  0  0  0
   -3.0729    1.7504   -5.1270 O   0  0  0  0  0
   -4.3199    0.8941   -6.8317 O   0  0  0  0  0
   -5.0910    2.0964   -6.8336 C   0  0  0  0  0
    0.4885    2.1649    3.0292 H   0  0  0  0  0
    1.2932    3.7559    3.1776 H   0  0  0  0  0
    1.3909    2.5733    4.4878 H   0  0  0  0  0
    4.2770    1.4615   -0.1103 H   0  0  0  0  0
    5.8525    0.4725    1.5260 H   0  0  0  0  0
    5.2656    0.5604    3.9510 H   0  0  0  0  0
    1.0867    3.2675    0.9231 H   0  0  0  0  0
    0.7794    2.8922   -2.1097 H   0  0  0  0  0
   -0.5185    2.7876   -0.9159 H   0  0  0  0  0
   -1.1940    1.5790   -2.8947 H   0  0  0  0  0
    0.3432    0.6997   -2.9827 H   0  0  0  0  0
   -0.7592   -1.0675    0.2694 H   0  0  0  0  0
    0.6545   -1.0809   -0.7928 H   0  0  0  0  0
   -0.3681    1.2406    0.9342 H   0  0  0  0  0
    1.0769    0.2550    1.1876 H   0  0  0  0  0
   -3.0905    0.3280   -3.1677 H   0  0  0  0  0
   -3.4536   -1.3545   -3.3580 H   0  0  0  0  0
   -1.1435    0.1424   -4.6597 H   0  0  0  0  0
    0.5037   -0.9052   -6.0400 H   0  0  0  0  0
    1.8754   -2.9065   -6.4789 H   0  0  0  0  0
    1.1867   -5.1163   -5.5872 H   0  0  0  0  0
   -0.8925   -5.3152   -4.2504 H   0  0  0  0  0
   -2.2834   -3.3501   -3.8124 H   0  0  0  0  0
   -3.4893   -2.3651   -6.1752 H   0  0  0  0  0
   -2.2108   -1.7821   -7.2939 H   0  0  0  0  0
   -3.8654   -1.2090   -7.4578 H   0  0  0  0  0
   -5.5916    2.1737   -7.8026 H   0  0  0  0  0
   -4.4701    2.9869   -6.6964 H   0  0  0  0  0
   -5.8562    2.0370   -6.0534 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  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 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  8 39  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 40  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 20 27  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 23 24  2  0  0  0
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 24 25  1  0  0  0
 24 53  1  0  0  0
 25 26  2  0  0  0
 25 54  1  0  0  0
 26 55  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 28 56  1  0  0  0
 28 57  1  0  0  0
 28 58  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 32 59  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL100340

>  <PubChem CID>
10071653

>  <Formula>
C24H29N5O3

>  <Molecular Weight>
435.528000

>  <IUPAC Name>
methyl N-[3-[4-[cyano-(2-methylpyridin-3-yl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]-N-methylcarbamate

>  <XlogP>
1.7

>  <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)N(C)C(=O)OC

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

>  <InChI Std. ID>
InChI=1S/C24H29N5O3/c1-18-20(10-7-11-26-18)22(17-25)28-12-14-29(15-13-28)23(30)16-21(27(2)24(31)32-3)19-8-5-4-6-9-19/h4-11,21-22H,12-16H2,1-3H3

>  <InChI Key>
KCNFJCRMUHVBER-UHFFFAOYSA-N

