
 BF-1

 51 54  0  0  0  0  0  0  0  0999 V2000
    1.3897    3.1138    1.6337 C   0  0  0  0  0
    2.8929    3.2996    1.5401 C   0  0  0  0  0
    3.4467    2.1551    0.8864 O   0  0  0  0  0
    4.7637    2.2732    0.5293 C   0  0  0  0  0
    5.1551    1.5381   -0.5933 C   0  0  0  0  0
    6.4702    1.6144   -1.0625 C   0  0  0  0  0
    7.3927    2.4572   -0.4157 C   0  0  0  0  0
    7.0220    3.1072    0.7665 C   0  0  0  0  0
    5.7084    3.0241    1.2306 C   0  0  0  0  0
    8.7558    2.5828   -0.9985 C   0  0  0  0  0
    9.2212    3.7969   -1.4102 C   0  0  0  0  0
   10.5262    4.0099   -2.1716 C   0  0  0  0  0
   10.3612    4.9145   -3.4076 C   0  0  0  0  0
    9.7001    6.2043   -3.1557 N   0  0  0  0  0
    8.4103    5.9699   -2.4917 C   0  0  0  0  0
    8.4879    5.1223   -1.2105 C   0  0  0  0  0
   10.5482    7.1226   -2.3999 C   0  0  0  0  0
    9.4535    1.3007   -1.3246 C   0  0  0  0  0
   10.7590    0.9848   -0.8927 C   0  0  0  0  0
   11.3136   -0.2585   -1.2223 C   0  0  0  0  0
   10.5840   -1.1868   -1.9683 C   0  0  0  0  0
    9.2815   -0.8963   -2.3683 C   0  0  0  0  0
    8.7039    0.3323   -2.0329 C   0  0  0  0  0
    6.9732    0.6075   -2.4649 S   0  0  0  0  0
   11.3996    1.9109   -0.1068 O   0  0  0  0  0
   12.8197    1.8420   -0.0683 C   0  0  0  0  0
    0.9218    3.9775    2.1145 H   0  0  0  0  0
    1.1500    2.2157    2.2124 H   0  0  0  0  0
    0.9519    2.9814    0.6391 H   0  0  0  0  0
    3.2975    3.3924    2.5537 H   0  0  0  0  0
    3.1084    4.2100    0.9669 H   0  0  0  0  0
    4.4253    0.9125   -1.1008 H   0  0  0  0  0
    7.7510    3.6963    1.3176 H   0  0  0  0  0
    5.4537    3.5496    2.1448 H   0  0  0  0  0
   10.9576    3.0728   -2.5325 H   0  0  0  0  0
   11.2593    4.4512   -1.4855 H   0  0  0  0  0
   11.3425    5.0846   -3.8682 H   0  0  0  0  0
    9.7758    4.3734   -4.1634 H   0  0  0  0  0
    7.9278    6.9290   -2.2644 H   0  0  0  0  0
    7.7408    5.4707   -3.2053 H   0  0  0  0  0
    9.0018    5.6830   -0.4201 H   0  0  0  0  0
    7.4570    4.9930   -0.8751 H   0  0  0  0  0
   10.0439    8.0870   -2.2704 H   0  0  0  0  0
   11.4725    7.3272   -2.9512 H   0  0  0  0  0
   10.8218    6.7498   -1.4079 H   0  0  0  0  0
   12.3056   -0.5447   -0.8875 H   0  0  0  0  0
   11.0224   -2.1519   -2.2113 H   0  0  0  0  0
    8.7126   -1.6433   -2.9168 H   0  0  0  0  0
   13.1525    1.0057    0.5540 H   0  0  0  0  0
   13.1853    2.7654    0.3913 H   0  0  0  0  0
   13.2473    1.7810   -1.0752 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6 24  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 33  1  0  0  0
  9 34  1  0  0  0
 10 18  1  0  0  0
 10 11  2  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 25  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 25 26  1  0  0  0
 26 49  1  0  0  0
 26 50  1  0  0  0
 26 51  1  0  0  0
M  END

>  <Chemical Name>
BF-1

>  <PubChem CID>
10287037

>  <Formula>
C22H25NO2S

>  <Molecular Weight>
367.507000

>  <IUPAC Name>
4-(6-ethoxy-1-methoxythioxanthen-9-ylidene)-1-methylpiperidine

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCOC1=CC2=C(C=C1)C(=C3CCN(CC3)C)C4=C(C=CC=C4S2)OC

>  <Isomeric SMILES>
CCOC1=CC2=C(C=C1)C(=C3CCN(CC3)C)C4=C(C=CC=C4S2)OC

>  <InChI Std. ID>
InChI=1S/C22H25NO2S/c1-4-25-16-8-9-17-20(14-16)26-19-7-5-6-18(24-3)22(19)21(17)15-10-12-23(2)13-11-15/h5-9,14H,4,10-13H2,1-3H3

>  <InChI Key>
ANZVBVKYXOGOQC-UHFFFAOYSA-N

