
 CHEMBL3344465

 50 54  0  0  0  0  0  0  0  0999 V2000
    0.9737    0.7101    1.3268 C   0  0  0  0  0
    2.3499    0.5927    1.0002 O   0  0  0  0  0
    2.9838    1.6816    0.4655 C   0  0  0  0  0
    2.4910    2.9803    0.2852 C   0  0  0  0  0
    3.2867    3.9762   -0.3030 C   0  0  0  0  0
    4.5926    3.6893   -0.7093 C   0  0  0  0  0
    5.5445    4.6648   -1.3982 C   0  0  0  0  0
    5.0206    6.0975   -1.7082 C   0  0  0  0  0
    5.2697    7.0112   -0.5549 C   0  0  0  0  0
    6.1058    6.6988    0.4945 C   0  0  0  0  0
    6.7807    5.3646    0.6203 C   0  0  0  0  0
    6.8620    4.6908   -0.6974 N   0  0  0  0  0
    7.4407    3.3354   -0.5413 C   0  0  0  0  0
    6.5319    2.1368   -0.8928 C   0  0  0  0  0
    5.1056    2.3981   -0.4821 C   0  0  0  0  0
    4.3003    1.4046    0.0800 C   0  0  0  0  0
    6.2087    7.7953    1.4036 C   0  0  0  0  0
    5.4768    8.8947    0.9941 C   0  0  0  0  0
    4.6170    8.5730   -0.4530 S   0  0  0  0  0
    5.3911   10.2400    1.6512 C   0  0  0  0  0
    6.4272   11.1998    1.0766 C   0  0  0  0  0
    6.6536   12.5110    1.8781 C   0  0  0  0  0
    8.1408   12.4124    1.4812 C   0  0  0  0  0
    7.9282   10.8924    1.3410 C   0  0  0  0  0
    1.2250    3.3206    0.6793 O   0  0  0  0  0
    0.6282   -0.2763    1.6529 H   0  0  0  0  0
    0.3750    0.9880    0.4535 H   0  0  0  0  0
    0.8247    1.3968    2.1655 H   0  0  0  0  0
    2.8824    4.9744   -0.4338 H   0  0  0  0  0
    5.7138    4.2349   -2.3978 H   0  0  0  0  0
    3.9669    6.0923   -2.0052 H   0  0  0  0  0
    5.5877    6.4916   -2.5633 H   0  0  0  0  0
    7.7958    5.5190    1.0065 H   0  0  0  0  0
    6.2304    4.7602    1.3529 H   0  0  0  0  0
    7.8038    3.1903    0.4858 H   0  0  0  0  0
    8.3380    3.2789   -1.1695 H   0  0  0  0  0
    6.5520    1.9546   -1.9746 H   0  0  0  0  0
    6.9202    1.2364   -0.4028 H   0  0  0  0  0
    4.6947    0.4018    0.2291 H   0  0  0  0  0
    6.8142    7.7889    2.3020 H   0  0  0  0  0
    5.5415   10.1184    2.7316 H   0  0  0  0  0
    4.3860   10.6619    1.5273 H   0  0  0  0  0
    6.2329   11.4111    0.0139 H   0  0  0  0  0
    6.4840   12.4214    2.9577 H   0  0  0  0  0
    6.1237   13.3924    1.5079 H   0  0  0  0  0
    8.3806   12.9136    0.5365 H   0  0  0  0  0
    8.8599   12.7227    2.2432 H   0  0  0  0  0
    8.4660   10.4148    0.5175 H   0  0  0  0  0
    8.1246   10.3365    2.2652 H   0  0  0  0  0
    1.0995    4.2753    0.5555 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  3  1  0  0  0
  3  4  2  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6 15  1  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 19  1  0  0  0
 10 11  1  0  0  0
 10 17  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  2  0  0  0
 16 39  1  0  0  0
 17 18  2  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 24  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 24 48  1  0  0  0
 24 49  1  0  0  0
 25 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3344465

>  <PubChem CID>
72699718

>  <Formula>
C21H25NO2S

>  <Molecular Weight>
355.496000

>  <IUPAC Name>


>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C=C(S4)CC5CCC5)O

>  <Isomeric SMILES>
COC1=C(C=C2[C@@H]3CC4=C(CN3CCC2=C1)C=C(S4)CC5CCC5)O

>  <InChI Std. ID>
InChI=1S/C21H25NO2S/c1-24-20-9-14-5-6-22-12-15-8-16(7-13-3-2-4-13)25-21(15)11-18(22)17(14)10-19(20)23/h8-10,13,18,23H,2-7,11-12H2,1H3/t18-/m0/s1

>  <InChI Key>
ALDCLQHVTZPMQV-SFHVURJKSA-N

