
 CHEMBL346492

 34 37  0  0  0  0  0  0  0  0999 V2000
    1.5280    0.6736   -0.6586 C   0  0  0  0  0
    2.5515   -0.4139   -0.3277 C   0  0  0  0  0
    3.7191    0.1089    0.5063 C   0  0  0  0  0
    4.2201    1.3937    0.0298 N   0  0  0  0  0
    5.0287    1.2931   -1.2043 C   0  0  0  0  0
    4.4083    1.8279   -2.5136 C   0  0  0  0  0
    3.8659    3.1944   -2.2707 C   0  0  0  0  0
    3.3334    3.4755   -1.0326 C   0  0  0  0  0
    3.1966    2.4739    0.0910 C   0  0  0  0  0
    1.7441    1.9357    0.1752 C   0  0  0  0  0
    2.8837    5.1045   -0.8789 S   0  0  0  0  0
    3.3637    5.4646   -2.4955 C   0  0  0  0  0
    3.3019    6.7181   -3.1351 C   0  0  0  0  0
    3.7239    6.8230   -4.4623 C   0  0  0  0  0
    4.1946    5.7089   -5.1415 C   0  0  0  0  0
    4.2680    4.4691   -4.4993 C   0  0  0  0  0
    3.8541    4.3285   -3.1505 C   0  0  0  0  0
    1.5895    0.9218   -1.7239 H   0  0  0  0  0
    0.5156    0.2867   -0.4979 H   0  0  0  0  0
    2.9192   -0.8605   -1.2599 H   0  0  0  0  0
    2.0604   -1.2228    0.2264 H   0  0  0  0  0
    4.5221   -0.6369    0.5383 H   0  0  0  0  0
    3.4011    0.2198    1.5510 H   0  0  0  0  0
    5.3742    0.2652   -1.3711 H   0  0  0  0  0
    5.9431    1.8707   -1.0127 H   0  0  0  0  0
    3.6076    1.1655   -2.8592 H   0  0  0  0  0
    5.1783    1.8473   -3.2924 H   0  0  0  0  0
    3.3870    3.0132    1.0288 H   0  0  0  0  0
    1.5156    1.6958    1.2217 H   0  0  0  0  0
    1.0156    2.6955   -0.1294 H   0  0  0  0  0
    2.9351    7.5910   -2.6042 H   0  0  0  0  0
    3.6807    7.7866   -4.9644 H   0  0  0  0  0
    4.5142    5.7988   -6.1767 H   0  0  0  0  0
    4.6457    3.6073   -5.0436 H   0  0  0  0  0
  1  2  1  0  0  0
  1 10  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  2 21  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  6 27  1  0  0  0
  7 17  1  0  0  0
  7  8  2  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 14 15  2  0  0  0
 14 32  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 17  2  0  0  0
 16 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL346492

>  <PubChem CID>
13507646

>  <Formula>
C15H17NS

>  <Molecular Weight>
243.368000

>  <IUPAC Name>
2,3,4,6,7,12b-hexahydro-1H-[1]benzothiolo[2,3-a]quinolizine

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CCN2CCC3=C(C2C1)SC4=CC=CC=C34

>  <Isomeric SMILES>
C1CCN2CCC3=C(C2C1)SC4=CC=CC=C34

>  <InChI Std. ID>
InChI=1S/C15H17NS/c1-2-7-14-11(5-1)12-8-10-16-9-4-3-6-13(16)15(12)17-14/h1-2,5,7,13H,3-4,6,8-10H2

>  <InChI Key>
IIJWWDRFLXTECC-UHFFFAOYSA-N

