
 CHEMBL43234

 60 65  0  0  0  0  0  0  0  0999 V2000
    0.8738    0.1202    0.1761 C   0  0  0  0  0
    2.2554    0.1994    0.5019 O   0  0  0  0  0
    2.8293    1.4455    0.5028 C   0  0  0  0  0
    2.1107    2.6418    0.4133 C   0  0  0  0  0
    2.7734    3.8674    0.4410 C   0  0  0  0  0
    4.1588    3.9070    0.5519 C   0  0  0  0  0
    4.9046    2.7206    0.6285 C   0  0  0  0  0
    4.2359    1.4794    0.6087 C   0  0  0  0  0
    5.0243    0.1975    0.7498 C   0  0  0  0  0
    6.4418    0.3275    0.2042 C   0  0  0  0  0
    7.1745    1.5027    0.8577 C   0  0  0  0  0
    6.4116    2.8178    0.6820 C   0  0  0  0  0
    6.9895    3.3567   -0.6269 C   0  0  0  0  0
    8.4189    3.0346   -0.5480 N   0  0  0  0  0
    8.5292    1.7586    0.1819 C   0  0  0  0  0
    9.0523    2.9571   -1.8744 C   0  0  0  0  0
    9.0383    4.2717   -2.6876 C   0  0  0  0  0
    9.7501    5.3729   -2.0449 N   0  0  0  0  0
    9.0124    6.4867   -1.6113 C   0  0  0  0  0
    7.7926    6.5823   -1.7512 O   0  0  0  0  0
    9.8281    7.5280   -1.0354 C   0  0  0  0  0
   11.1874    7.4454   -0.9360 C   0  0  0  0  0
   11.7892    8.6124   -0.3695 C   0  0  0  0  0
   10.8118    9.5644   -0.0557 C   0  0  0  0  0
    9.2254    8.9928   -0.4421 S   0  0  0  0  0
   11.1501   10.8160    0.4995 C   0  0  0  0  0
   12.4998   11.1211    0.7439 C   0  0  0  0  0
   13.4833   10.1774    0.4369 C   0  0  0  0  0
   13.1429    8.9365   -0.1117 C   0  0  0  0  0
   12.9010   12.4550    1.3289 C   0  0  0  0  0
   13.5796   12.3233    2.5023 F   0  0  0  0  0
   13.7220   13.1578    0.5001 F   0  0  0  0  0
   11.8478   13.2754    1.5957 F   0  0  0  0  0
   11.8187    6.3130   -1.3952 N   0  0  0  0  0
   11.1392    5.2752   -1.9789 C   0  0  0  0  0
   11.7836    4.3308   -2.4367 O   0  0  0  0  0
    0.6024   -0.9386    0.1267 H   0  0  0  0  0
    0.6703    0.5609   -0.8059 H   0  0  0  0  0
    0.2597    0.5843    0.9544 H   0  0  0  0  0
    1.0296    2.6561    0.3304 H   0  0  0  0  0
    2.2090    4.7938    0.3744 H   0  0  0  0  0
    4.6604    4.8732    0.5691 H   0  0  0  0  0
    5.0538   -0.0758    1.8118 H   0  0  0  0  0
    4.5357   -0.6217    0.2102 H   0  0  0  0  0
    6.9912   -0.6032    0.3912 H   0  0  0  0  0
    6.4032    0.4563   -0.8856 H   0  0  0  0  0
    7.3115    1.2854    1.9248 H   0  0  0  0  0
    6.6905    3.4858    1.5101 H   0  0  0  0  0
    6.8295    4.4350   -0.7098 H   0  0  0  0  0
    6.5118    2.8735   -1.4899 H   0  0  0  0  0
    8.8136    0.9176   -0.4629 H   0  0  0  0  0
    9.3140    1.8627    0.9397 H   0  0  0  0  0
    8.5637    2.1814   -2.4798 H   0  0  0  0  0
   10.0903    2.6325   -1.7396 H   0  0  0  0  0
    8.0066    4.5570   -2.9194 H   0  0  0  0  0
    9.5263    4.0819   -3.6521 H   0  0  0  0  0
   10.3679   11.5376    0.7292 H   0  0  0  0  0
   14.5335   10.4043    0.6213 H   0  0  0  0  0
   13.9308    8.2241   -0.3442 H   0  0  0  0  0
   12.8255    6.2324   -1.3529 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  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 40  1  0  0  0
  5  6  2  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 15 51  1  0  0  0
 15 52  1  0  0  0
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 16 53  1  0  0  0
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 17 56  1  0  0  0
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 18 19  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 34  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 29  1  0  0  0
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 24 26  1  0  0  0
 26 27  2  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 58  1  0  0  0
 29 59  1  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
 34 35  1  0  0  0
 34 60  1  0  0  0
 35 36  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL43234

>  <PubChem CID>
10530732

>  <Formula>
C26H24F3N3O3S

>  <Molecular Weight>
515.551000

>  <IUPAC Name>
3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-(trifluoromethyl)-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC=CC2=C1CCC3C2CN(C3)CCN4C(=O)C5=C(C6=C(S5)C=C(C=C6)C(F)(F)F)NC4=O

>  <Isomeric SMILES>
COC1=CC=CC2=C1CC[C@@H]3[C@H]2CN(C3)CCN4C(=O)C5=C(C6=C(S5)C=C(C=C6)C(F)(F)F)NC4=O

>  <InChI Std. ID>
InChI=1S/C26H24F3N3O3S/c1-35-20-4-2-3-16-17(20)7-5-14-12-31(13-19(14)16)9-10-32-24(33)23-22(30-25(32)34)18-8-6-15(26(27,28)29)11-21(18)36-23/h2-4,6,8,11,14,19H,5,7,9-10,12-13H2,1H3,(H,30,34)/t14-,19+/m0/s1

>  <InChI Key>
HNZVUWXVRHTZSM-IFXJQAMLSA-N

