
 CHEMBL162012

 64 68  0  0  0  0  0  0  0  0999 V2000
    5.4378    5.0866   -3.5197 C   0  0  0  0  0
    6.0704    3.9008   -2.8531 C   0  0  0  0  0
    5.9286    2.6194   -3.3986 C   0  0  0  0  0
    6.5474    1.5204   -2.7963 C   0  0  0  0  0
    7.3358    1.6968   -1.6515 C   0  0  0  0  0
    7.4719    2.9747   -1.0990 C   0  0  0  0  0
    6.8506    4.0714   -1.7032 C   0  0  0  0  0
    8.0420    0.5578   -0.9969 C   0  0  0  0  0
    8.2702    0.5928    0.2082 O   0  0  0  0  0
    8.4375   -0.4505   -1.8627 N   0  0  0  0  0
    9.1685   -1.5740   -1.3965 N   0  0  0  0  0
   10.6207   -1.3254   -1.4597 C   0  0  0  0  0
   11.1263   -1.0744   -2.8937 C   0  0  0  0  0
   10.4745   -1.9693   -3.9335 C   0  0  0  0  0
    9.4361   -2.7550   -3.5803 C   0  0  0  0  0
    8.8471   -2.7716   -2.1924 C   0  0  0  0  0
   10.9782   -1.9113   -5.3298 C   0  0  0  0  0
   11.4976   -0.7105   -5.8499 C   0  0  0  0  0
   11.9737   -0.6407   -7.1777 C   0  0  0  0  0
   11.9134   -1.7880   -7.9641 C   0  0  0  0  0
   11.4170   -3.0030   -7.4856 C   0  0  0  0  0
   10.9622   -3.0421   -6.1598 C   0  0  0  0  0
   12.4210   -1.4593   -9.1986 N   0  0  0  0  0
   12.8102   -0.1472   -9.2163 C   0  0  0  0  0
   12.5534    0.3990   -7.9732 C   0  0  0  0  0
   12.8451    1.8051   -7.5417 C   0  0  0  0  0
   11.6904    2.7687   -7.8637 C   0  0  0  0  0
   11.9198    4.1341   -7.3687 N   0  0  0  0  0
   10.7750    5.0088   -7.6413 C   0  0  0  0  0
   11.3409    6.4186   -7.5249 C   0  0  0  0  0
   12.8537    6.2512   -7.5895 C   0  0  0  0  0
   13.0645    4.8014   -7.9898 C   0  0  0  0  0
    6.1686    5.5893   -4.1610 H   0  0  0  0  0
    5.0676    5.7979   -2.7737 H   0  0  0  0  0
    4.5825    4.7850   -4.1338 H   0  0  0  0  0
    5.3272    2.4670   -4.2927 H   0  0  0  0  0
    6.3850    0.5348   -3.2232 H   0  0  0  0  0
    8.0723    3.1207   -0.2028 H   0  0  0  0  0
    6.9798    5.0599   -1.2673 H   0  0  0  0  0
    8.3685   -0.3130   -2.8666 H   0  0  0  0  0
   11.1465   -2.1901   -1.0327 H   0  0  0  0  0
   10.8882   -0.4738   -0.8218 H   0  0  0  0  0
   12.2141   -1.2136   -2.9088 H   0  0  0  0  0
   10.9238   -0.0253   -3.1418 H   0  0  0  0  0
    8.9420   -3.4026   -4.2983 H   0  0  0  0  0
    7.7569   -2.8756   -2.2649 H   0  0  0  0  0
    9.2027   -3.6675   -1.6687 H   0  0  0  0  0
   11.5323    0.1931   -5.2504 H   0  0  0  0  0
   11.3891   -3.8915   -8.1076 H   0  0  0  0  0
   10.6001   -3.9956   -5.7816 H   0  0  0  0  0
   12.5010   -2.1016   -9.9746 H   0  0  0  0  0
   13.2445    0.2859  -10.1078 H   0  0  0  0  0
   13.7649    2.1349   -8.0404 H   0  0  0  0  0
   13.0528    1.8221   -6.4646 H   0  0  0  0  0
   10.7761    2.3796   -7.3955 H   0  0  0  0  0
   11.5085    2.7739   -8.9473 H   0  0  0  0  0
    9.9602    4.8441   -6.9292 H   0  0  0  0  0
   10.3822    4.8598   -8.6552 H   0  0  0  0  0
   10.9797    7.0514   -8.3427 H   0  0  0  0  0
   11.0520    6.8918   -6.5798 H   0  0  0  0  0
   13.3161    6.9463   -8.2976 H   0  0  0  0  0
   13.2876    6.4418   -6.5997 H   0  0  0  0  0
   13.0480    4.7049   -9.0823 H   0  0  0  0  0
   14.0226    4.4300   -7.6147 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 36  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7 39  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 16  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  2  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 19 25  1  0  0  0
 19 20  2  0  0  0
 20 23  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 49  1  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 26 54  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 27 56  1  0  0  0
 28 32  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
 32 63  1  0  0  0
 32 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL162012

>  <PubChem CID>
44376722

>  <Formula>
C27H32N4O

>  <Molecular Weight>
428.580000

>  <IUPAC Name>
4-methyl-N-[4-[3-(2-pyrrolidin-1-ylethyl)-1H-indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]benzamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=C(C=C1)C(=O)NN2CCC(=CC2)C3=CC4=C(C=C3)NC=C4CCN5CCCC5

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C(=O)NN2CCC(=CC2)C3=CC4=C(C=C3)NC=C4CCN5CCCC5

>  <InChI Std. ID>
InChI=1S/C27H32N4O/c1-20-4-6-22(7-5-20)27(32)29-31-16-11-21(12-17-31)23-8-9-26-25(18-23)24(19-28-26)10-15-30-13-2-3-14-30/h4-9,11,18-19,28H,2-3,10,12-17H2,1H3,(H,29,32)

>  <InChI Key>
ARNQZWHSIMTQHL-UHFFFAOYSA-N

