
 CHEMBL377421

 66 70  0  0  0  0  0  0  0  0999 V2000
   -2.9421    1.3304    3.0002 C   0  0  0  0  0
   -2.6302   -0.0099    3.6595 C   0  0  0  0  0
   -2.7361   -1.1802    2.6852 C   0  0  0  0  0
   -1.8786   -0.9934    1.4238 C   0  0  0  0  0
   -2.3310    0.3270    0.7548 C   0  0  0  0  0
   -2.1930    1.5335    1.6859 C   0  0  0  0  0
   -0.3294   -0.9781    1.5996 C   0  0  0  0  0
    0.3407   -2.2511    1.9657 N   0  0  0  0  0
    1.7501   -2.2553    1.4940 C   0  0  0  0  0
    1.9993   -2.3716   -0.0035 C   0  0  0  0  0
    1.0349   -2.9381   -0.8556 C   0  0  0  0  0
    1.2518   -3.0252   -2.2321 C   0  0  0  0  0
    2.4413   -2.5625   -2.7827 C   0  0  0  0  0
    3.4302   -2.0423   -1.9523 C   0  0  0  0  0
    3.2417   -1.9649   -0.5576 C   0  0  0  0  0
    4.3933   -1.4218    0.2674 C   0  0  0  0  0
    5.6081   -1.8359   -0.1985 F   0  0  0  0  0
    4.4413   -0.0611    0.2603 F   0  0  0  0  0
    4.3805   -1.7913    1.5791 F   0  0  0  0  0
    0.3407   -2.5173    3.4330 C   0  0  0  0  0
    1.1870   -1.5625    4.2434 C   0  0  0  0  0
    2.4610   -1.7741    4.7358 C   0  0  0  0  0
    3.0637   -0.3330    5.4485 S   0  0  0  0  0
    1.5491    0.4386    5.1715 C   0  0  0  0  0
    0.6752   -0.3159    4.5483 N   0  0  0  0  0
    1.3220    1.7112    5.5817 N   0  0  0  0  0
    0.1091    2.1322    6.2070 C   0  0  0  0  0
   -0.7558    1.1928    6.7977 C   0  0  0  0  0
   -1.9071    1.5918    7.4688 C   0  0  0  0  0
   -2.2185    2.9426    7.5609 C   0  0  0  0  0
   -1.3975    3.9097    6.9661 C   0  0  0  0  0
   -1.7424    5.2683    7.0586 C   0  0  0  0  0
   -0.9594    6.2494    6.4557 C   0  0  0  0  0
    0.1772    5.8838    5.7463 C   0  0  0  0  0
    0.5421    4.5362    5.6530 C   0  0  0  0  0
   -0.2227    3.5149    6.2682 C   0  0  0  0  0
   -4.0201    1.3920    2.8103 H   0  0  0  0  0
   -2.6967    2.1453    3.6919 H   0  0  0  0  0
   -3.3122   -0.1677    4.5030 H   0  0  0  0  0
   -1.6272    0.0271    4.0811 H   0  0  0  0  0
   -2.5158   -2.1242    3.1864 H   0  0  0  0  0
   -3.7881   -1.2663    2.3786 H   0  0  0  0  0
   -2.1212   -1.8120    0.7325 H   0  0  0  0  0
   -1.7616    0.5044   -0.1650 H   0  0  0  0  0
   -3.3823    0.2334    0.4517 H   0  0  0  0  0
   -1.1349    1.7302    1.8933 H   0  0  0  0  0
   -2.5776    2.4287    1.1839 H   0  0  0  0  0
   -0.0177   -0.1607    2.2519 H   0  0  0  0  0
    0.0472   -0.6830    0.6112 H   0  0  0  0  0
    2.2749   -3.1127    1.9366 H   0  0  0  0  0
    2.2239   -1.3302    1.8407 H   0  0  0  0  0
    0.0936   -3.3048   -0.4491 H   0  0  0  0  0
    0.4854   -3.4499   -2.8754 H   0  0  0  0  0
    2.6049   -2.6159   -3.8559 H   0  0  0  0  0
    4.3650   -1.6986   -2.3949 H   0  0  0  0  0
    0.7032   -3.5411    3.5964 H   0  0  0  0  0
   -0.6707   -2.5189    3.8388 H   0  0  0  0  0
    3.0719   -2.6623    4.6638 H   0  0  0  0  0
    2.1129    2.1940    5.9931 H   0  0  0  0  0
   -0.5341    0.1304    6.7568 H   0  0  0  0  0
   -2.5533    0.8461    7.9231 H   0  0  0  0  0
   -3.1196    3.2345    8.0956 H   0  0  0  0  0
   -2.6359    5.5716    7.6010 H   0  0  0  0  0
   -1.2457    7.2949    6.5320 H   0  0  0  0  0
    0.7798    6.6447    5.2573 H   0  0  0  0  0
    1.4222    4.2850    5.0687 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6 46  1  0  0  0
  6 47  1  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  7 49  1  0  0  0
  8 20  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
  9 51  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
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 12 13  2  0  0  0
 12 53  1  0  0  0
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 15 16  1  0  0  0
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 20 21  1  0  0  0
 20 56  1  0  0  0
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 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
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 23 24  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 59  1  0  0  0
 27 28  2  0  0  0
 27 36  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 29 30  2  0  0  0
 29 61  1  0  0  0
 30 31  1  0  0  0
 30 62  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 63  1  0  0  0
 33 34  2  0  0  0
 33 64  1  0  0  0
 34 35  1  0  0  0
 34 65  1  0  0  0
 35 36  2  0  0  0
 35 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL377421

>  <PubChem CID>
44411321

>  <Formula>
C29H30F3N3S

>  <Molecular Weight>
509.635000

>  <IUPAC Name>
4-[[cyclohexylmethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-naphthalen-1-yl-1,3-thiazol-2-amine

>  <XlogP>
8.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CCC(CC1)CN(CC2=CC=CC=C2C(F)(F)F)CC3=CSC(=N3)NC4=CC=CC5=CC=CC=C54

>  <Isomeric SMILES>
C1CCC(CC1)CN(CC2=CC=CC=C2C(F)(F)F)CC3=CSC(=N3)NC4=CC=CC5=CC=CC=C54

>  <InChI Std. ID>
InChI=1S/C29H30F3N3S/c30-29(31,32)26-15-7-5-12-23(26)18-35(17-21-9-2-1-3-10-21)19-24-20-36-28(33-24)34-27-16-8-13-22-11-4-6-14-25(22)27/h4-8,11-16,20-21H,1-3,9-10,17-19H2,(H,33,34)

>  <InChI Key>
FGUZANXDGBGCBM-UHFFFAOYSA-N

