
 CHEMBL1940541

 75 80  0  0  0  0  0  0  0  0999 V2000
    4.2016   -1.6420   -1.3682 C   0  0  0  0  0
    4.4728   -0.6775   -2.3790 O   0  0  0  0  0
    4.1651    0.6149   -2.0568 C   0  0  0  0  0
    3.8878    1.4473   -3.1363 C   0  0  0  0  0
    3.5366    2.7845   -2.9273 C   0  0  0  0  0
    3.4605    3.3473   -1.6377 C   0  0  0  0  0
    3.7959    2.4874   -0.5724 C   0  0  0  0  0
    4.1407    1.1437   -0.7703 C   0  0  0  0  0
    2.9780    4.8344   -1.3926 C   0  0  0  0  0
    1.9960    5.5167   -2.4006 C   0  0  0  0  0
    1.2252    6.1311   -1.2199 C   0  0  0  0  0
    1.8219    5.0219   -0.3350 C   0  0  0  0  0
    4.0444    5.7757   -0.9752 N   0  0  0  0  0
    5.3223    5.7203   -1.7075 C   0  0  0  0  0
    5.2582    6.2393   -3.1457 C   0  0  0  0  0
    4.8601    7.7116   -3.2373 C   0  0  0  0  0
    5.6598    8.6637   -2.3299 C   0  0  0  0  0
    6.0504    8.0720   -0.9500 C   0  0  0  0  0
    6.3788    6.5686   -0.9630 C   0  0  0  0  0
    7.0714    8.8766   -0.1567 C   0  0  0  0  0
    8.4013    9.0743   -0.4865 C   0  0  0  0  0
    9.2365   10.0627    0.6305 S   0  0  0  0  0
    7.8619   10.1750    1.6341 C   0  0  0  0  0
    6.7818    9.5057    1.1035 C   0  0  0  0  0
    6.8309    9.2420   -3.1353 C   0  0  0  0  0
    7.7004    8.4884   -3.5815 O   0  0  0  0  0
    6.8821   10.6266   -3.3456 N   0  0  0  0  0
    8.2076   11.1703   -3.6965 C   0  0  0  0  0
    8.2021   12.6235   -4.2112 C   0  0  0  0  0
    7.3727   13.4908   -3.3567 N   0  0  0  0  0
    5.9904   12.9951   -3.2890 C   0  0  0  0  0
    5.9400   11.5709   -2.7130 C   0  0  0  0  0
    7.8892   13.9761   -2.1818 C   0  0  0  0  0
    7.2520   13.9658   -1.0271 N   0  0  0  0  0
    7.9415   14.5751   -0.0051 N   0  0  0  0  0
    9.0869   15.0787   -0.4149 C   0  0  0  0  0
    9.4206   14.7728   -2.0749 S   0  0  0  0  0
   10.0334   15.8796    0.4100 C   0  0  0  0  0
   11.3254   15.4781    0.2625 F   0  0  0  0  0
   10.0014   17.2000    0.0785 F   0  0  0  0  0
    9.7622   15.8125    1.7413 F   0  0  0  0  0
    4.3160   -2.6339   -1.8159 H   0  0  0  0  0
    3.1715   -1.5578   -1.0038 H   0  0  0  0  0
    4.9182   -1.5642   -0.5453 H   0  0  0  0  0
    3.9223    1.0510   -4.1478 H   0  0  0  0  0
    3.3014    3.3982   -3.7943 H   0  0  0  0  0
    3.7772    2.8807    0.4432 H   0  0  0  0  0
    4.3913    0.5439    0.0977 H   0  0  0  0  0
    1.3790    4.8044   -2.9646 H   0  0  0  0  0
    2.3912    6.2304   -3.1228 H   0  0  0  0  0
    1.5477    7.1431   -0.9511 H   0  0  0  0  0
    0.1364    6.1281   -1.3147 H   0  0  0  0  0
    2.1059    5.3269    0.6775 H   0  0  0  0  0
    1.1556    4.1533   -0.2486 H   0  0  0  0  0
    3.7277    6.7356   -0.8798 H   0  0  0  0  0
    5.7018    4.6928   -1.7120 H   0  0  0  0  0
    4.5714    5.6340   -3.7459 H   0  0  0  0  0
    6.2447    6.1090   -3.6101 H   0  0  0  0  0
    4.9289    8.0286   -4.2860 H   0  0  0  0  0
    3.8037    7.8143   -2.9705 H   0  0  0  0  0
    4.9630    9.4668   -2.0923 H   0  0  0  0  0
    5.1294    8.1556   -0.3525 H   0  0  0  0  0
    7.3595    6.4088   -1.4307 H   0  0  0  0  0
    6.4787    6.2048    0.0693 H   0  0  0  0  0
    8.9360    8.7012   -1.3500 H   0  0  0  0  0
    7.9089   10.7249    2.5638 H   0  0  0  0  0
    5.8219    9.4616    1.6041 H   0  0  0  0  0
    8.6786   10.5265   -4.4484 H   0  0  0  0  0
    8.8212   11.1098   -2.7900 H   0  0  0  0  0
    9.2274   12.9949   -4.3134 H   0  0  0  0  0
    7.7755   12.6375   -5.2226 H   0  0  0  0  0
    5.3437   13.6669   -2.7107 H   0  0  0  0  0
    5.5780   12.9842   -4.3063 H   0  0  0  0  0
    6.1571   11.5730   -1.6395 H   0  0  0  0  0
    4.9169   11.2147   -2.8572 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  5  6  2  0  0  0
  5 46  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 47  1  0  0  0
  8 48  1  0  0  0
  9 12  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 49  1  0  0  0
 10 50  1  0  0  0
 11 12  1  0  0  0
 11 51  1  0  0  0
 11 52  1  0  0  0
 12 53  1  0  0  0
 12 54  1  0  0  0
 13 14  1  0  0  0
 13 55  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 14 56  1  0  0  0
 15 16  1  0  0  0
 15 57  1  0  0  0
 15 58  1  0  0  0
 16 17  1  0  0  0
 16 59  1  0  0  0
 16 60  1  0  0  0
 17 18  1  0  0  0
 17 25  1  0  0  0
 17 61  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 62  1  0  0  0
 19 63  1  0  0  0
 19 64  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 65  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 66  1  0  0  0
 24 67  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 32  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 68  1  0  0  0
 28 69  1  0  0  0
 29 30  1  0  0  0
 29 70  1  0  0  0
 29 71  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  1  0  0  0
 31 72  1  0  0  0
 31 73  1  0  0  0
 32 74  1  0  0  0
 32 75  1  0  0  0
 33 37  1  0  0  0
 33 34  2  0  0  0
 34 35  1  0  0  0
 35 36  2  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 38 41  1  0  0  0
 38 40  1  0  0  0
 38 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1940541

>  <PubChem CID>
57396583

>  <Formula>
C29H34F3N5O2S2

>  <Molecular Weight>
605.739000

>  <IUPAC Name>
[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2(CCC2)NC3CCC(C(C3)C4=CSC=C4)C(=O)N5CCN(CC5)C6=NN=C(S6)C(F)(F)F

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2(CCC2)N[C@@H]3CC[C@@H]([C@H](C3)C4=CSC=C4)C(=O)N5CCN(CC5)C6=NN=C(S6)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C29H34F3N5O2S2/c1-39-22-6-3-20(4-7-22)28(10-2-11-28)33-21-5-8-23(24(17-21)19-9-16-40-18-19)25(38)36-12-14-37(15-13-36)27-35-34-26(41-27)29(30,31)32/h3-4,6-7,9,16,18,21,23-24,33H,2,5,8,10-15,17H2,1H3/t21-,23+,24-/m1/s1

>  <InChI Key>
GGLJTFZSSXJGEQ-YFNKSVMNSA-N

