
 CHEMBL1949760

 39 42  0  0  0  0  0  0  0  0999 V2000
    2.5872    2.9396   -0.3016 C   0  0  0  0  0
    2.2286    1.5212   -0.7248 C   0  0  0  0  0
    3.0157    0.5367    0.0173 N   0  0  0  0  0
    4.4457    0.6941   -0.2755 C   0  0  0  0  0
    4.9927    2.0961    0.0140 C   0  0  0  0  0
    4.0809    3.2326   -0.4854 C   0  0  0  0  0
    4.5341    4.2822    0.4711 C   0  0  0  0  0
    5.1285    3.6595    1.5651 C   0  0  0  0  0
    5.1990    2.2930    1.4411 O   0  0  0  0  0
    5.5660    4.3652    2.6630 C   0  0  0  0  0
    5.4222    5.7560    2.6209 C   0  0  0  0  0
    4.8325    6.4038    1.5171 C   0  0  0  0  0
    4.3745    5.6561    0.4283 C   0  0  0  0  0
    5.9764    6.7077    4.0168 S   0  0  0  0  0
    5.7360    8.1118    3.7413 O   0  0  0  0  0
    5.3737    6.0823    5.1817 O   0  0  0  0  0
    7.7206    6.5018    4.1492 C   0  0  0  0  0
    8.2897    5.9929    5.3207 C   0  0  0  0  0
    9.6742    5.8308    5.3953 C   0  0  0  0  0
   10.4804    6.1795    4.3094 C   0  0  0  0  0
    9.9030    6.6882    3.1447 C   0  0  0  0  0
    8.5219    6.8456    3.0687 C   0  0  0  0  0
    7.9905    7.3214    1.9350 F   0  0  0  0  0
    2.2844    3.0782    0.7459 H   0  0  0  0  0
    1.9981    3.6619   -0.8798 H   0  0  0  0  0
    2.3737    1.3900   -1.8038 H   0  0  0  0  0
    1.1659    1.3414   -0.5276 H   0  0  0  0  0
    2.8779    0.6863    1.0201 H   0  0  0  0  0
    4.6141    0.4478   -1.3312 H   0  0  0  0  0
    4.9959   -0.0450    0.3173 H   0  0  0  0  0
    5.9868    2.1763   -0.4519 H   0  0  0  0  0
    4.3097    3.4759   -1.5284 H   0  0  0  0  0
    5.9950    3.8523    3.5164 H   0  0  0  0  0
    4.7193    7.4867    1.5084 H   0  0  0  0  0
    3.8979    6.1439   -0.4161 H   0  0  0  0  0
    7.6696    5.7232    6.1730 H   0  0  0  0  0
   10.1268    5.4350    6.3030 H   0  0  0  0  0
   11.5595    6.0562    4.3722 H   0  0  0  0  0
   10.5225    6.9637    2.2958 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  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  9  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 13  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
 10 11  2  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 34  1  0  0  0
 13 35  1  0  0  0
 14 17  1  0  0  0
 14 16  2  0  0  0
 14 15  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 19 20  2  0  0  0
 19 37  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 21 22  2  0  0  0
 21 39  1  0  0  0
 22 23  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1949760

>  <PubChem CID>
57396848

>  <Formula>
C17H16FNO3S

>  <Molecular Weight>
333.377000

>  <IUPAC Name>
(4aS,9aR)-7-(2-fluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CNCC2C1C3=C(O2)C=C(C=C3)S(=O)(=O)C4=CC=CC=C4F

>  <Isomeric SMILES>
C1CNC[C@H]2[C@@H]1C3=C(O2)C=C(C=C3)S(=O)(=O)C4=CC=CC=C4F

>  <InChI Std. ID>
InChI=1S/C17H16FNO3S/c18-14-3-1-2-4-17(14)23(20,21)11-5-6-12-13-7-8-19-10-16(13)22-15(12)9-11/h1-6,9,13,16,19H,7-8,10H2/t13-,16-/m0/s1

>  <InChI Key>
CONQSDBWMDPMKW-BBRMVZONSA-N

