
 CHEMBL540982

 42 44  0  0  0  0  0  0  0  0999 V2000
    5.1115   -1.9531    1.1876 C   0  0  0  0  0
    4.6033   -1.0183    0.1792 N   0  0  0  0  0
    3.1696   -1.2331   -0.0157 C   0  0  0  0  0
    4.9313    0.3699    0.5727 C   0  0  0  0  0
    4.5050    1.4271   -0.4606 C   0  0  0  0  0
    4.9510    2.8263   -0.1060 C   0  0  0  0  0
    4.2201    3.8894    0.4180 C   0  0  0  0  0
    5.0062    5.1206    0.4041 C   0  0  0  0  0
    4.6469    6.4591    0.7208 C   0  0  0  0  0
    5.5869    7.4926    0.6749 C   0  0  0  0  0
    6.8955    7.2264    0.3088 C   0  0  0  0  0
    7.2808    5.9301   -0.0333 C   0  0  0  0  0
    6.3250    4.8939    0.0076 C   0  0  0  0  0
    6.5769    3.2556   -0.4184 S   0  0  0  0  0
    2.7774    3.8306    0.8585 C   0  0  0  0  0
    2.7791    3.5225    2.3424 C   0  0  0  0  0
    3.0146    4.5302    3.2956 C   0  0  0  0  0
    3.0214    4.2402    4.6615 C   0  0  0  0  0
    2.7839    2.9413    5.0842 C   0  0  0  0  0
    2.5288    1.9290    4.1674 C   0  0  0  0  0
    2.5197    2.2204    2.8006 C   0  0  0  0  0
    2.7929    2.6610    6.3945 F   0  0  0  0  0
    6.1941   -1.8409    1.3106 H   0  0  0  0  0
    4.9393   -2.9888    0.8736 H   0  0  0  0  0
    4.6339   -1.8050    2.1630 H   0  0  0  0  0
    2.9637   -2.2857   -0.2425 H   0  0  0  0  0
    2.7992   -0.6688   -0.8774 H   0  0  0  0  0
    2.5849   -0.9522    0.8670 H   0  0  0  0  0
    6.0193    0.4359    0.7031 H   0  0  0  0  0
    4.4918    0.6024    1.5489 H   0  0  0  0  0
    3.4168    1.4260   -0.5775 H   0  0  0  0  0
    4.9114    1.1591   -1.4455 H   0  0  0  0  0
    3.6241    6.6989    0.9985 H   0  0  0  0  0
    5.2869    8.5065    0.9268 H   0  0  0  0  0
    7.6258    8.0314    0.2762 H   0  0  0  0  0
    8.3034    5.7240   -0.3370 H   0  0  0  0  0
    2.2184    3.0678    0.3067 H   0  0  0  0  0
    2.2590    4.7775    0.6725 H   0  0  0  0  0
    3.1987    5.5545    2.9861 H   0  0  0  0  0
    3.2122    5.0199    5.3919 H   0  0  0  0  0
    2.3422    0.9211    4.5231 H   0  0  0  0  0
    2.3102    1.4202    2.0956 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6 14  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 11  2  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL540982

>  <PubChem CID>
11544156

>  <Formula>
C19H20FNS

>  <Molecular Weight>
313.434000

>  <IUPAC Name>
2-[3-[(4-fluorophenyl)methyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN(C)CCC1=C(C2=CC=CC=C2S1)CC3=CC=C(C=C3)F

>  <Isomeric SMILES>
CN(C)CCC1=C(C2=CC=CC=C2S1)CC3=CC=C(C=C3)F

>  <InChI Std. ID>
InChI=1S/C19H20FNS/c1-21(2)12-11-19-17(13-14-7-9-15(20)10-8-14)16-5-3-4-6-18(16)22-19/h3-10H,11-13H2,1-2H3

>  <InChI Key>
AWYSEPZPTVMKBT-UHFFFAOYSA-N

