
 CHEMBL442709

 46 51  0  0  0  0  0  0  0  0999 V2000
    0.5392    0.0693   -1.1766 C   0  0  0  0  0
    1.3013    1.2310   -0.7257 N   0  0  0  0  0
    2.7420    0.9931   -0.8216 C   0  0  0  0  0
    3.5793    2.1954   -0.3512 C   0  0  0  0  0
    3.0075    2.8642    0.9254 C   0  0  0  0  0
    2.0294    1.9086    1.6154 C   0  0  0  0  0
    0.8435    1.7131    0.6076 C   0  0  0  0  0
    0.0599    3.0440    0.3641 C   0  0  0  0  0
    0.9576    4.2451    0.2078 C   0  0  0  0  0
    2.2951    4.1246    0.5369 C   0  0  0  0  0
    3.1499    5.2095    0.6291 C   0  0  0  0  0
    2.7293    6.4844    0.2856 C   0  0  0  0  0
    1.3866    6.6177   -0.1246 C   0  0  0  0  0
    0.5036    5.5154   -0.1419 C   0  0  0  0  0
    3.6200    7.6395    0.3644 C   0  0  0  0  0
    3.1873    8.8751    0.8114 C   0  0  0  0  0
    4.4295   10.0530    0.8143 S   0  0  0  0  0
    5.5724    8.9255    0.2319 C   0  0  0  0  0
    5.0152    7.6807    0.0382 C   0  0  0  0  0
    4.3666    4.8431    1.1635 O   0  0  0  0  0
    4.0914    3.5333    1.7885 C   0  0  0  0  0
    3.6940    3.7722    3.2768 C   0  0  0  0  0
    2.3881    3.1815    3.7317 C   0  0  0  0  0
    1.6284    2.3565    2.9972 C   0  0  0  0  0
    4.7093    3.2110    4.1172 O   0  0  0  0  0
    0.6999   -0.8004   -0.5301 H   0  0  0  0  0
    0.8197   -0.2043   -2.1995 H   0  0  0  0  0
   -0.5327    0.2945   -1.1954 H   0  0  0  0  0
    3.0156    0.7775   -1.8622 H   0  0  0  0  0
    3.0244    0.1044   -0.2414 H   0  0  0  0  0
    4.5932    1.8228   -0.1580 H   0  0  0  0  0
    3.6685    2.9145   -1.1762 H   0  0  0  0  0
    2.5127    0.9336    1.7753 H   0  0  0  0  0
    0.1441    0.9880    1.0460 H   0  0  0  0  0
   -0.5935    2.9507   -0.5124 H   0  0  0  0  0
   -0.5915    3.2250    1.2288 H   0  0  0  0  0
    0.9983    7.5896   -0.4221 H   0  0  0  0  0
   -0.5369    5.6696   -0.4179 H   0  0  0  0  0
    2.1996    9.1558    1.1502 H   0  0  0  0  0
    6.5974    9.2245    0.0619 H   0  0  0  0  0
    5.5831    6.8317   -0.3236 H   0  0  0  0  0
    5.0309    2.9687    1.7488 H   0  0  0  0  0
    3.6780    4.8494    3.4838 H   0  0  0  0  0
    2.0538    3.4505    4.7304 H   0  0  0  0  0
    0.7133    1.9503    3.4210 H   0  0  0  0  0
    4.5262    3.5122    5.0227 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 20  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 37  1  0  0  0
 14 38  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
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 24 45  1  0  0  0
 25 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL442709

>  <PubChem CID>
44319000

>  <Formula>
C21H21NO2S

>  <Molecular Weight>
351.464000

>  <IUPAC Name>
(4R,4aR,7S,7aR,12bS)-3-methyl-9-thiophen-3-yl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-ol

>  <XlogP>
2.400

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCC23C4C1CC5=C2C(=C(C=C5)C6=CSC=C6)OC3C(C=C4)O

>  <Isomeric SMILES>
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)C6=CSC=C6)O[C@H]3[C@H](C=C4)O

>  <InChI Std. ID>
InChI=1S/C21H21NO2S/c1-22-8-7-21-15-4-5-17(23)20(21)24-19-14(13-6-9-25-11-13)3-2-12(18(19)21)10-16(15)22/h2-6,9,11,15-17,20,23H,7-8,10H2,1H3/t15-,16+,17-,20-,21-/m0/s1

>  <InChI Key>
AQBOBFADHSBHCU-ZCZMFWIKSA-N

