
 CHEMBL397429

 66 71  0  0  0  0  0  0  0  0999 V2000
    3.5244    2.1967    2.2002 C   0  0  0  0  0
    3.6621    0.9887    1.3738 C   0  0  0  0  0
    2.8340    0.2834    0.5347 C   0  0  0  0  0
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   11.8165   -2.5797   -2.3548 C   0  0  0  0  0
   12.7727   -3.7212   -2.7262 C   0  0  0  0  0
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   15.9062   -5.4429   -0.7138 C   0  0  0  0  0
   15.8211   -4.6748    0.3465 N   0  0  0  0  0
   16.8008   -5.0675    1.2206 N   0  0  0  0  0
   17.4631   -6.0703    0.6778 C   0  0  0  0  0
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   21.3639   -8.8511    2.3185 C   0  0  0  0  0
   22.1030   -8.7463    3.5025 C   0  0  0  0  0
   21.7982   -7.7670    4.4457 C   0  0  0  0  0
   20.7510   -6.8634    4.2374 C   0  0  0  0  0
   20.0247   -6.9825    3.0477 C   0  0  0  0  0
   18.9627   -6.2500    2.5753 N   0  0  0  0  0
    6.7031   -3.8362   -0.1112 C   0  0  0  0  0
    5.6245   -2.9644    0.0504 C   0  0  0  0  0
    2.5306    2.6408    2.0859 H   0  0  0  0  0
    4.2693    2.9465    1.9169 H   0  0  0  0  0
    3.6668    1.9523    3.2580 H   0  0  0  0  0
    1.8103    0.5011    0.2651 H   0  0  0  0  0
    7.3215   -0.1606    0.9426 H   0  0  0  0  0
    9.8016   -4.3873    0.7485 H   0  0  0  0  0
    8.8039   -5.3286   -0.3310 H   0  0  0  0  0
   10.5573   -4.7907   -1.6690 H   0  0  0  0  0
    9.3554   -3.6233   -2.2099 H   0  0  0  0  0
    9.7494   -1.1394   -1.5231 H   0  0  0  0  0
   11.2132   -0.8055   -0.6010 H   0  0  0  0  0
   10.1909   -2.1129    1.3752 H   0  0  0  0  0
    9.6155   -0.5078    0.9974 H   0  0  0  0  0
   12.4386   -1.6859   -2.2108 H   0  0  0  0  0
   11.1625   -2.3648   -3.2104 H   0  0  0  0  0
   13.3265   -3.4133   -3.6234 H   0  0  0  0  0
   12.2108   -4.6188   -3.0073 H   0  0  0  0  0
   13.2224   -4.3499   -0.6970 H   0  0  0  0  0
   14.3327   -3.1275   -1.3570 H   0  0  0  0  0
   16.8223   -7.2823   -2.4335 H   0  0  0  0  0
   17.1844   -8.3288   -1.0440 H   0  0  0  0  0
   18.4270   -7.1975   -1.6953 H   0  0  0  0  0
   19.3342   -8.3838    0.1354 H   0  0  0  0  0
   21.6075   -9.6169    1.5884 H   0  0  0  0  0
   22.9220   -9.4367    3.6857 H   0  0  0  0  0
   22.3836   -7.7027    5.3598 H   0  0  0  0  0
   20.5158   -6.1025    4.9738 H   0  0  0  0  0
   18.5283   -5.4714    3.0537 H   0  0  0  0  0
    6.5097   -4.8624   -0.4152 H   0  0  0  0  0
    4.6136   -3.3262   -0.1308 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7 36  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 15  1  0  0  0
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 36 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL397429

>  <PubChem CID>
135846033

>  <Formula>
C28H30N6OS

>  <Molecular Weight>
498.649000

>  <IUPAC Name>
2-[3-[3-[[5-(1H-indol-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,3-oxazole

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CN=C(O1)C2=CC3=C(CCN(CC3)CCCSC4=NN=C(N4C)C5=CC6=CC=CC=C6N5)C=C2

>  <Isomeric SMILES>
CC1=CN=C(O1)C2=CC3=C(CCN(CC3)CCCSC4=NN=C(N4C)C5=CC6=CC=CC=C6N5)C=C2

>  <InChI Std. ID>
InChI=1S/C28H30N6OS/c1-19-18-29-27(35-19)23-9-8-20-10-13-34(14-11-21(20)16-23)12-5-15-36-28-32-31-26(33(28)2)25-17-22-6-3-4-7-24(22)30-25/h3-4,6-9,16-18,30H,5,10-15H2,1-2H3

>  <InChI Key>
ANYPUOSSIOCSJC-UHFFFAOYSA-N

