
 CHEMBL363712

 62 66  0  0  0  0  0  0  0  0999 V2000
    2.0339    1.9028   -0.2485 C   0  0  0  0  0
    1.3290    2.1926    0.9145 C   0  0  0  0  0
    0.1006    1.5767    1.1569 C   0  0  0  0  0
   -0.4482    0.6728    0.2316 C   0  0  0  0  0
   -1.6902    0.0490    0.4585 C   0  0  0  0  0
   -2.2671   -0.8019   -0.4913 C   0  0  0  0  0
   -1.5319   -1.0917   -1.6509 C   0  0  0  0  0
   -0.2804   -0.5108   -1.8772 C   0  0  0  0  0
    0.2657    0.3875   -0.9542 C   0  0  0  0  0
    1.5079    1.0017   -1.1764 C   0  0  0  0  0
   -3.5820   -1.4324   -0.3254 C   0  0  0  0  0
   -3.8651   -2.6638   -0.7265 N   0  0  0  0  0
   -5.2004   -2.9069   -0.5255 N   0  0  0  0  0
   -5.7194   -1.8227   -0.0119 C   0  0  0  0  0
   -4.7540   -0.8597    0.1406 N   0  0  0  0  0
   -4.9742    0.5021    0.5819 C   0  0  0  0  0
   -5.1591    1.4799   -0.5767 C   0  0  0  0  0
   -5.5019    2.8767   -0.0569 C   0  0  0  0  0
   -5.6955    3.8691   -1.2034 C   0  0  0  0  0
   -6.0616    5.2550   -0.6746 C   0  0  0  0  0
   -6.2549    6.1818   -1.7821 N   0  0  0  0  0
   -7.3877   -1.5976    0.3777 S   0  0  0  0  0
   -8.0973   -1.4910   -1.2981 C   0  0  0  0  0
   -9.3046   -0.5532   -1.2687 C   0  0  0  0  0
   -9.9618   -0.4163   -2.6069 C   0  0  0  0  0
   -9.6329    0.4951   -3.5922 C   0  0  0  0  0
  -10.4837    0.3110   -4.6488 N   0  0  0  0  0
  -11.3694   -0.7049   -4.3754 C   0  0  0  0  0
  -12.4121   -1.2258   -5.1517 C   0  0  0  0  0
  -13.1624   -2.2736   -4.6101 C   0  0  0  0  0
  -12.8777   -2.7794   -3.3445 C   0  0  0  0  0
  -11.8316   -2.2465   -2.5823 C   0  0  0  0  0
  -11.0609   -1.1872   -3.1034 C   0  0  0  0  0
    2.9945    2.3760   -0.4376 H   0  0  0  0  0
    1.7367    2.8960    1.6354 H   0  0  0  0  0
   -0.4327    1.8168    2.0757 H   0  0  0  0  0
   -2.1860    0.2221    1.4100 H   0  0  0  0  0
   -1.9349   -1.7831   -2.3913 H   0  0  0  0  0
    0.2562   -0.7635   -2.7890 H   0  0  0  0  0
    2.0746    0.7850   -2.0794 H   0  0  0  0  0
   -4.1469    0.8049    1.2226 H   0  0  0  0  0
   -5.8518    0.5171    1.2354 H   0  0  0  0  0
   -5.9586    1.1283   -1.2411 H   0  0  0  0  0
   -4.2442    1.5231   -1.1808 H   0  0  0  0  0
   -4.7013    3.2294    0.6043 H   0  0  0  0  0
   -6.4186    2.8277    0.5430 H   0  0  0  0  0
   -6.4871    3.5061   -1.8714 H   0  0  0  0  0
   -4.7738    3.9267   -1.7960 H   0  0  0  0  0
   -5.2706    5.6323   -0.0171 H   0  0  0  0  0
   -6.9854    5.2021   -0.0883 H   0  0  0  0  0
   -5.3875    6.2746   -2.3098 H   0  0  0  0  0
   -6.4645    7.1097   -1.4150 H   0  0  0  0  0
   -8.3855   -2.4956   -1.6252 H   0  0  0  0  0
   -7.3493   -1.1119   -2.0038 H   0  0  0  0  0
   -8.9936    0.4458   -0.9319 H   0  0  0  0  0
  -10.0466   -0.9082   -0.5421 H   0  0  0  0  0
   -8.8734    1.2657   -3.6284 H   0  0  0  0  0
  -10.4753    0.8470   -5.5056 H   0  0  0  0  0
  -12.6375   -0.8334   -6.1382 H   0  0  0  0  0
  -13.9804   -2.6991   -5.1861 H   0  0  0  0  0
  -13.4724   -3.5954   -2.9414 H   0  0  0  0  0
  -11.6210   -2.6488   -1.5957 H   0  0  0  0  0
  1  2  2  0  0  0
  1 10  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3 36  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
 10 40  1  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 22  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 24 56  1  0  0  0
 25 33  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 28 33  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 30 31  2  0  0  0
 30 60  1  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL363712

>  <PubChem CID>
44397725

>  <Formula>
C27H29N5S

>  <Molecular Weight>
455.624000

>  <IUPAC Name>
5-[3-[2-(1H-indol-3-yl)ethylsulfanyl]-5-naphthalen-2-yl-1,2,4-triazol-4-yl]pentan-1-amine

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C2C=C(C=CC2=C1)C3=NN=C(N3CCCCCN)SCCC4=CNC5=CC=CC=C54

>  <Isomeric SMILES>
C1=CC=C2C=C(C=CC2=C1)C3=NN=C(N3CCCCCN)SCCC4=CNC5=CC=CC=C54

>  <InChI Std. ID>
InChI=1S/C27H29N5S/c28-15-6-1-7-16-32-26(22-13-12-20-8-2-3-9-21(20)18-22)30-31-27(32)33-17-14-23-19-29-25-11-5-4-10-24(23)25/h2-5,8-13,18-19,29H,1,6-7,14-17,28H2

>  <InChI Key>
AAGZRVOOYSMCNM-UHFFFAOYSA-N

