
 CHEMBL3091980

 59 62  0  0  0  0  0  0  0  0999 V2000
    1.2011   -0.8392    1.1712 C   0  0  0  0  0
    2.2558   -0.2037    0.3459 N   0  0  0  0  0
    2.6246   -0.9227   -0.9157 C   0  0  0  0  0
    3.2327   -2.3147   -0.6448 C   0  0  0  0  0
    2.8499   -3.1082   -1.8823 C   0  0  0  0  0
    2.9242   -4.6243   -1.7693 C   0  0  0  0  0
    2.3908   -5.2651   -3.0562 C   0  0  0  0  0
    1.0053   -4.7409   -3.4564 C   0  0  0  0  0
    0.9268   -3.2091   -3.4666 C   0  0  0  0  0
    1.4063   -2.6636   -2.1227 C   0  0  0  0  0
    1.4743   -1.1297   -1.9695 C   0  0  0  0  0
    0.1722   -0.3949   -1.7308 C   0  0  0  0  0
   -1.0542   -0.9415   -1.6446 C   0  0  0  0  0
   -2.2982   -0.2043   -1.3787 C   0  0  0  0  0
   -2.2118    1.1189   -1.1291 N   0  0  0  0  0
   -3.3695    1.7770   -0.8633 C   0  0  0  0  0
   -4.6401    1.1981   -0.8277 C   0  0  0  0  0
   -4.6826   -0.1758   -1.0944 C   0  0  0  0  0
   -3.5105   -0.8837   -1.3673 C   0  0  0  0  0
   -5.8574    1.9750   -0.5206 C   0  0  0  0  0
   -6.8892    1.4323    0.2653 C   0  0  0  0  0
   -8.0341    2.1724    0.5510 C   0  0  0  0  0
   -8.1892    3.4670    0.0767 C   0  0  0  0  0
   -7.1831    4.0289   -0.7017 C   0  0  0  0  0
   -6.0327    3.2883   -0.9998 C   0  0  0  0  0
   -9.0004    1.6242    1.2992 F   0  0  0  0  0
    3.5969    0.4040    1.2153 S   0  0  0  0  0
    4.0920   -0.6558    2.0663 O   0  0  0  0  0
    4.4745    1.0758    0.2787 O   0  0  0  0  0
    2.8411    1.6519    2.2364 C   0  0  0  0  0
    1.5906   -1.1969    2.1283 H   0  0  0  0  0
    0.7422   -1.7004    0.6820 H   0  0  0  0  0
    0.4184   -0.1010    1.3728 H   0  0  0  0  0
    3.3771   -0.3155   -1.4374 H   0  0  0  0  0
    2.8183   -2.7793    0.2570 H   0  0  0  0  0
    4.3187   -2.2620   -0.5147 H   0  0  0  0  0
    3.4883   -2.7836   -2.7171 H   0  0  0  0  0
    3.9573   -4.9437   -1.5946 H   0  0  0  0  0
    2.3310   -4.9740   -0.9150 H   0  0  0  0  0
    3.0947   -5.0635   -3.8731 H   0  0  0  0  0
    2.3492   -6.3535   -2.9352 H   0  0  0  0  0
    0.2597   -5.1309   -2.7521 H   0  0  0  0  0
    0.7384   -5.1285   -4.4462 H   0  0  0  0  0
   -0.1014   -2.8976   -3.6757 H   0  0  0  0  0
    1.5497   -2.8173   -4.2804 H   0  0  0  0  0
    0.7719   -3.0816   -1.3275 H   0  0  0  0  0
    1.8565   -0.7300   -2.9217 H   0  0  0  0  0
    0.2743    0.6848   -1.6131 H   0  0  0  0  0
   -1.1840   -2.0116   -1.7613 H   0  0  0  0  0
   -3.2282    2.8352   -0.6571 H   0  0  0  0  0
   -5.6281   -0.7133   -1.1037 H   0  0  0  0  0
   -3.5606   -1.9491   -1.5679 H   0  0  0  0  0
   -6.8162    0.4303    0.6795 H   0  0  0  0  0
   -9.0885    4.0247    0.3156 H   0  0  0  0  0
   -7.2914    5.0413   -1.0829 H   0  0  0  0  0
   -5.2748    3.7523   -1.6292 H   0  0  0  0  0
    2.3412    2.3794    1.5951 H   0  0  0  0  0
    3.6369    2.1420    2.8026 H   0  0  0  0  0
    2.1396    1.1820    2.9268 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2 27  1  0  0  0
  2  3  1  0  0  0
  3 11  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 12 13  2  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 51  1  0  0  0
 19 52  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 24 25  2  0  0  0
 24 55  1  0  0  0
 25 56  1  0  0  0
 27 30  1  0  0  0
 27 29  2  0  0  0
 27 28  2  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3091980

>  <PubChem CID>
72547307

>  <Formula>
C24H29FN2O2S

>  <Molecular Weight>
428.566000

>  <IUPAC Name>
N-[(1R,3aS,7aS)-1-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-N-methylmethanesulfonamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(C1CC2CCCCC2C1C=CC3=NC=C(C=C3)C4=CC(=CC=C4)F)S(=O)(=O)C

>  <Isomeric SMILES>
CN(C1C[C@@H]2CCCC[C@@H]2[C@H]1/C=C/C3=NC=C(C=C3)C4=CC(=CC=C4)F)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C24H29FN2O2S/c1-27(30(2,28)29)24-15-18-6-3-4-9-22(18)23(24)13-12-21-11-10-19(16-26-21)17-7-5-8-20(25)14-17/h5,7-8,10-14,16,18,22-24H,3-4,6,9,15H2,1-2H3/b13-12+/t18-,22-,23+,24?/m0/s1

>  <InChI Key>
BRSCNTKXIWSLQX-DKBLXCOBSA-N

