
 CHEMBL1080117

 62 67  0  0  0  0  0  0  0  0999 V2000
   15.8761   12.4195   -5.4135 C   0  0  0  0  0
   15.2401   11.0606   -5.4794 C   0  0  0  0  0
   14.6839   10.6998   -6.6564 N   0  0  0  0  0
   14.1453    9.4737   -6.7711 C   0  0  0  0  0
   13.6059    9.1301   -7.9994 C   0  0  0  0  0
   13.0600    7.8734   -8.2405 C   0  0  0  0  0
   13.0586    6.9225   -7.2285 C   0  0  0  0  0
   13.5729    7.2269   -5.9579 C   0  0  0  0  0
   14.1217    8.5273   -5.7203 C   0  0  0  0  0
   14.6707    8.9673   -4.4950 C   0  0  0  0  0
   15.2359   10.2349   -4.3740 C   0  0  0  0  0
   13.6366    6.1607   -4.9435 C   0  0  0  0  0
   14.7067    5.8837   -4.2154 N   0  0  0  0  0
   14.4597    4.7675   -3.4642 N   0  0  0  0  0
   13.2366    4.3782   -3.7259 C   0  0  0  0  0
   12.6573    5.2399   -4.6184 N   0  0  0  0  0
   11.2992    5.1803   -5.0963 C   0  0  0  0  0
   12.4476    2.9780   -3.0812 S   0  0  0  0  0
   13.7431    2.3126   -1.9860 C   0  0  0  0  0
   13.8743    3.1371   -0.7058 C   0  0  0  0  0
   14.9968    2.5841    0.1811 C   0  0  0  0  0
   15.2149    3.4076    1.3734 N   0  0  0  0  0
   16.1728    2.7849    2.3037 C   0  0  0  0  0
   16.7812    3.9363    3.0418 C   0  0  0  0  0
   15.9513    5.0356    3.6484 C   0  0  0  0  0
   16.5365    5.1721    2.2499 C   0  0  0  0  0
   15.7083    4.7652    1.0495 C   0  0  0  0  0
   17.6192    6.1984    2.0108 C   0  0  0  0  0
   18.8994    5.8289    1.5607 C   0  0  0  0  0
   19.8907    6.7833    1.3146 C   0  0  0  0  0
   19.6131    8.1317    1.5129 C   0  0  0  0  0
   18.3545    8.5306    1.9513 C   0  0  0  0  0
   17.3688    7.5694    2.1950 C   0  0  0  0  0
   20.8285    9.3105    1.2099 Cl  0  0  0  0  0
   16.8899   12.3481   -5.0053 H   0  0  0  0  0
   15.2804   13.0849   -4.7819 H   0  0  0  0  0
   15.9493   12.8643   -6.4119 H   0  0  0  0  0
   13.6306    9.8649   -8.8025 H   0  0  0  0  0
   12.6673    7.6326   -9.2258 H   0  0  0  0  0
   12.6869    5.9270   -7.4584 H   0  0  0  0  0
   14.6829    8.3175   -3.6230 H   0  0  0  0  0
   15.6765   10.5508   -3.4327 H   0  0  0  0  0
   11.0116    6.1292   -5.5505 H   0  0  0  0  0
   10.6276    4.9913   -4.2551 H   0  0  0  0  0
   11.2283    4.3727   -5.8296 H   0  0  0  0  0
   14.6942    2.2640   -2.5273 H   0  0  0  0  0
   13.4659    1.2834   -1.7345 H   0  0  0  0  0
   12.9291    3.1211   -0.1484 H   0  0  0  0  0
   14.0819    4.1820   -0.9569 H   0  0  0  0  0
   15.9244    2.4927   -0.3991 H   0  0  0  0  0
   14.7143    1.5704    0.4932 H   0  0  0  0  0
   16.9663    2.2444    1.7734 H   0  0  0  0  0
   15.6640    2.0968    2.9858 H   0  0  0  0  0
   17.7507    3.7244    3.4670 H   0  0  0  0  0
   14.8821    4.8854    3.7473 H   0  0  0  0  0
   16.3921    5.6069    4.4571 H   0  0  0  0  0
   14.8723    5.4571    0.9029 H   0  0  0  0  0
   16.3354    4.7591    0.1492 H   0  0  0  0  0
   19.1255    4.7780    1.3910 H   0  0  0  0  0
   20.8695    6.4659    0.9661 H   0  0  0  0  0
   18.1304    9.5825    2.1031 H   0  0  0  0  0
   16.3852    7.8925    2.5311 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  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 38  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 41  1  0  0  0
 11 42  1  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 17 43  1  0  0  0
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 18 19  1  0  0  0
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 19 47  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
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 21 22  1  0  0  0
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 22 27  1  0  0  0
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 23 24  1  0  0  0
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 26 28  1  0  0  0
 27 57  1  0  0  0
 27 58  1  0  0  0
 28 29  2  0  0  0
 28 33  1  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 34  1  0  0  0
 32 33  2  0  0  0
 32 61  1  0  0  0
 33 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1080117

>  <PubChem CID>
44626740

>  <Formula>
C27H28ClN5S

>  <Molecular Weight>
490.066000

>  <IUPAC Name>
5-[5-[3-[1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NC2=CC=CC(=C2C=C1)C3=NN=C(N3C)SCCCN4CC5CC5(C4)C6=CC=C(C=C6)Cl

>  <Isomeric SMILES>
CC1=NC2=CC=CC(=C2C=C1)C3=NN=C(N3C)SCCCN4CC5CC5(C4)C6=CC=C(C=C6)Cl

>  <InChI Std. ID>
InChI=1S/C27H28ClN5S/c1-18-7-12-22-23(5-3-6-24(22)29-18)25-30-31-26(32(25)2)34-14-4-13-33-16-20-15-27(20,17-33)19-8-10-21(28)11-9-19/h3,5-12,20H,4,13-17H2,1-2H3

>  <InChI Key>
AAONJNLMLWRZJE-UHFFFAOYSA-N

