
 CHEMBL141447

 49 53  0  0  0  0  0  0  0  0999 V2000
    4.4609    1.4958    1.1455 C   0  0  0  0  0
    3.6234    0.4627    0.4538 C   0  0  0  0  0
    2.2954    0.6978    0.3797 N   0  0  0  0  0
    1.5110   -0.1822   -0.2650 C   0  0  0  0  0
    0.1501    0.0857   -0.3346 C   0  0  0  0  0
   -0.7416   -0.7692   -0.9858 C   0  0  0  0  0
   -0.2671   -1.9246   -1.5877 C   0  0  0  0  0
    1.0945   -2.2182   -1.5303 C   0  0  0  0  0
    2.0068   -1.3571   -0.8673 C   0  0  0  0  0
    3.3996   -1.5852   -0.7604 C   0  0  0  0  0
    4.2124   -0.6545   -0.1119 C   0  0  0  0  0
    4.2058   -3.0476   -1.4223 S   0  0  0  0  0
    4.1122   -4.0969    0.0667 C   0  0  0  0  0
    4.7046   -5.4631   -0.1687 C   0  0  0  0  0
    6.0916   -5.6385   -0.2180 C   0  0  0  0  0
    6.6394   -6.9032   -0.4544 C   0  0  0  0  0
    5.8254   -8.0370   -0.6316 C   0  0  0  0  0
    4.4363   -7.8513   -0.5573 C   0  0  0  0  0
    3.8820   -6.5815   -0.3484 C   0  0  0  0  0
    6.4360   -9.3723   -0.8439 C   0  0  0  0  0
    7.4302   -9.7910    0.0746 C   0  0  0  0  0
    8.0728  -11.0258   -0.0330 C   0  0  0  0  0
    7.7302  -11.8917   -1.0593 C   0  0  0  0  0
    6.7451  -11.5183   -1.9719 C   0  0  0  0  0
    6.0926  -10.2668   -1.8879 C   0  0  0  0  0
    5.0979   -9.9707   -2.9161 C   0  0  0  0  0
    4.2841  -10.9000   -3.4564 N   0  0  0  0  0
    3.6074  -10.1450   -4.3321 N   0  0  0  0  0
    3.9431   -8.8538   -4.3773 N   0  0  0  0  0
    4.9111   -8.7301   -3.4793 N   0  0  0  0  0
    5.2575    1.0240    1.7297 H   0  0  0  0  0
    3.8498    2.0891    1.8333 H   0  0  0  0  0
    4.9085    2.1681    0.4074 H   0  0  0  0  0
   -0.2279    0.9927    0.1322 H   0  0  0  0  0
   -1.7998   -0.5246   -1.0226 H   0  0  0  0  0
   -0.9490   -2.5947   -2.1047 H   0  0  0  0  0
    1.4432   -3.1253   -2.0193 H   0  0  0  0  0
    5.2859   -0.8003   -0.0427 H   0  0  0  0  0
    3.0649   -4.1894    0.3764 H   0  0  0  0  0
    4.6463   -3.6110    0.8918 H   0  0  0  0  0
    6.7586   -4.7892   -0.0860 H   0  0  0  0  0
    7.7227   -6.9952   -0.5057 H   0  0  0  0  0
    3.7617   -8.6967   -0.6748 H   0  0  0  0  0
    2.7995   -6.4772   -0.3305 H   0  0  0  0  0
    7.7082   -9.1421    0.9048 H   0  0  0  0  0
    8.8356  -11.3067    0.6885 H   0  0  0  0  0
    8.2239  -12.8551   -1.1532 H   0  0  0  0  0
    6.4900  -12.2120   -2.7727 H   0  0  0  0  0
    2.8822  -10.5296   -4.9311 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2 11  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 49  1  0  0  0
 29 30  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL141447

>  <PubChem CID>
10252966

>  <Formula>
C24H19N5S

>  <Molecular Weight>
409.511000

>  <IUPAC Name>
2-methyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinoline

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NC2=CC=CC=C2C(=C1)SCC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <Isomeric SMILES>
CC1=NC2=CC=CC=C2C(=C1)SCC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <InChI Std. ID>
InChI=1S/C24H19N5S/c1-16-14-23(21-8-4-5-9-22(21)25-16)30-15-17-10-12-18(13-11-17)19-6-2-3-7-20(19)24-26-28-29-27-24/h2-14H,15H2,1H3,(H,26,27,28,29)

>  <InChI Key>
NXGPCSIDUWFMTK-UHFFFAOYSA-N

