
 CHEMBL272694

 69 74  0  0  0  0  0  0  0  0999 V2000
    0.7364    1.4417    0.3907 C   0  0  0  0  0
    2.0742    2.0503    0.0982 C   0  0  0  0  0
    2.1006    3.3614   -0.2268 N   0  0  0  0  0
    3.2877    3.9588   -0.4263 C   0  0  0  0  0
    3.2672    5.3095   -0.7293 C   0  0  0  0  0
    4.4379    6.0416   -0.8978 C   0  0  0  0  0
    5.6671    5.4102   -0.7600 C   0  0  0  0  0
    5.7468    4.0308   -0.4973 C   0  0  0  0  0
    4.5312    3.2908   -0.3254 C   0  0  0  0  0
    4.4511    1.9084   -0.0407 C   0  0  0  0  0
    3.2242    1.2867    0.1802 C   0  0  0  0  0
    7.0736    3.4104   -0.3067 C   0  0  0  0  0
    7.3650    2.5135    0.6241 N   0  0  0  0  0
    8.7040    2.2253    0.5711 N   0  0  0  0  0
    9.2229    2.9529   -0.3853 C   0  0  0  0  0
    8.2381    3.6720   -1.0083 N   0  0  0  0  0
    8.4006    4.5125   -2.1680 C   0  0  0  0  0
   10.8983    3.0508   -0.8027 S   0  0  0  0  0
   11.6162    1.8533    0.3662 C   0  0  0  0  0
   13.1327    1.7952    0.1738 C   0  0  0  0  0
   13.7571    0.7347    1.0928 C   0  0  0  0  0
   15.2186    0.6144    0.9581 N   0  0  0  0  0
   15.8064   -0.2766    1.9673 C   0  0  0  0  0
   15.3607   -1.7443    1.9465 C   0  0  0  0  0
   15.9168   -2.6240    0.8414 C   0  0  0  0  0
   16.4566   -3.8668    1.2549 C   0  0  0  0  0
   16.8570   -4.7972    0.2955 C   0  0  0  0  0
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   16.2278   -3.2634   -1.5339 C   0  0  0  0  0
   15.8112   -2.3152   -0.5443 C   0  0  0  0  0
   15.1582   -1.0205   -1.0071 C   0  0  0  0  0
   15.7040    0.2697   -0.3816 C   0  0  0  0  0
   16.1138   -3.0260   -3.0105 C   0  0  0  0  0
   17.1516   -5.5499   -1.7654 O   0  0  0  0  0
   17.5021   -6.4722   -0.8171 C   0  0  0  0  0
   17.3575   -6.0682    0.4291 N   0  0  0  0  0
   17.9625   -7.7854   -1.3115 C   0  0  0  0  0
    0.7280    1.0167    1.4005 H   0  0  0  0  0
    0.5087    0.6538   -0.3324 H   0  0  0  0  0
   -0.0550    2.1968    0.3381 H   0  0  0  0  0
    2.3061    5.8116   -0.8121 H   0  0  0  0  0
    4.3848    7.1071   -1.1063 H   0  0  0  0  0
    6.5621    6.0228   -0.8273 H   0  0  0  0  0
    5.3484    1.2994    0.0373 H   0  0  0  0  0
    3.1820    0.2321    0.4312 H   0  0  0  0  0
    7.4607    4.5758   -2.7194 H   0  0  0  0  0
    9.1518    4.0846   -2.8367 H   0  0  0  0  0
    8.7189    5.5035   -1.8315 H   0  0  0  0  0
   11.1757    0.8679    0.1764 H   0  0  0  0  0
   11.3752    2.1484    1.3932 H   0  0  0  0  0
   13.5802    2.7729    0.3920 H   0  0  0  0  0
   13.3452    1.5563   -0.8742 H   0  0  0  0  0
   13.2541   -0.2224    0.9181 H   0  0  0  0  0
   13.5262    1.0181    2.1283 H   0  0  0  0  0
   15.5625    0.1372    2.9550 H   0  0  0  0  0
   16.9020   -0.2239    1.9060 H   0  0  0  0  0
   15.6740   -2.1618    2.9137 H   0  0  0  0  0
   14.2692   -1.8376    1.9443 H   0  0  0  0  0
   16.5306   -4.1363    2.3036 H   0  0  0  0  0
   15.3043   -0.8920   -2.0842 H   0  0  0  0  0
   14.0741   -1.1161   -0.8854 H   0  0  0  0  0
   16.8027    0.2435   -0.3789 H   0  0  0  0  0
   15.4648    1.1045   -1.0516 H   0  0  0  0  0
   16.7309   -2.1723   -3.3079 H   0  0  0  0  0
   15.0710   -2.8431   -3.2890 H   0  0  0  0  0
   16.4560   -3.8914   -3.5872 H   0  0  0  0  0
   18.0312   -7.8004   -2.4030 H   0  0  0  0  0
   17.2633   -8.5683   -1.0023 H   0  0  0  0  0
   18.9483   -8.0205   -0.9014 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  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
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  6  7  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL272694

>  <PubChem CID>
11663504

>  <Formula>
C29H32N6OS

>  <Molecular Weight>
512.676000

>  <IUPAC Name>
2,10-dimethyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NC2=CC=CC(=C2C=C1)C3=NN=C(N3C)SCCCN4CCC5=CC6=C(C(=C5CC4)C)OC(=N6)C

>  <Isomeric SMILES>
CC1=NC2=CC=CC(=C2C=C1)C3=NN=C(N3C)SCCCN4CCC5=CC6=C(C(=C5CC4)C)OC(=N6)C

>  <InChI Std. ID>
InChI=1S/C29H32N6OS/c1-18-9-10-23-24(7-5-8-25(23)30-18)28-32-33-29(34(28)4)37-16-6-13-35-14-11-21-17-26-27(36-20(3)31-26)19(2)22(21)12-15-35/h5,7-10,17H,6,11-16H2,1-4H3

>  <InChI Key>
ACRMNEFOWLXFLY-UHFFFAOYSA-N

