
 MLS000056039

 44 46  0  0  0  0  0  0  0  0999 V2000
    0.2420    0.1570   -1.8261 C   0  0  0  0  0
    1.6835   -0.0586   -1.5246 C   0  0  0  0  0
    2.5873    0.8130   -0.9539 C   0  0  0  0  0
    3.8486    0.1596   -0.8485 C   0  0  0  0  0
    3.6628   -1.1270   -1.3491 C   0  0  0  0  0
    2.3588   -1.2273   -1.7965 N   0  0  0  0  0
    1.7929   -2.3904   -2.4523 C   0  0  0  0  0
    4.6453   -2.2495   -1.4413 C   0  0  0  0  0
    5.1070    0.7171   -0.3239 C   0  0  0  0  0
    6.1582    0.0745   -0.3240 O   0  0  0  0  0
    5.0668    2.1656    0.1737 C   0  0  0  0  0
    6.3215    2.6684    0.6283 O   0  0  0  0  0
    6.6641    2.2944    1.8967 C   0  0  0  0  0
    5.9546    1.6009    2.6177 O   0  0  0  0  0
    7.9386    2.8805    2.3268 C   0  0  0  0  0
    8.7205    3.6844    1.5103 C   0  0  0  0  0
   10.1180    4.2856    2.2856 S   0  0  0  0  0
    9.7199    3.4839    3.7273 C   0  0  0  0  0
    8.5560    2.7419    3.6271 C   0  0  0  0  0
    8.0294    1.9494    4.7928 C   0  0  0  0  0
    9.0862    1.7704    5.8953 C   0  0  0  0  0
    9.8362    3.0771    6.1829 C   0  0  0  0  0
   10.5905    3.5765    4.9427 C   0  0  0  0  0
   -0.1036    1.1102   -1.4122 H   0  0  0  0  0
   -0.3712   -0.6369   -1.3880 H   0  0  0  0  0
    0.0731    0.1804   -2.9072 H   0  0  0  0  0
    2.3473    1.8234   -0.6469 H   0  0  0  0  0
    0.8655   -2.1234   -2.9627 H   0  0  0  0  0
    1.5977   -3.1484   -1.6899 H   0  0  0  0  0
    2.5044   -2.7577   -3.1963 H   0  0  0  0  0
    4.1624   -3.2180   -1.5986 H   0  0  0  0  0
    5.2210   -2.3349   -0.5142 H   0  0  0  0  0
    5.3398   -2.0746   -2.2689 H   0  0  0  0  0
    4.3028    2.2749    0.9522 H   0  0  0  0  0
    4.7731    2.7987   -0.6708 H   0  0  0  0  0
    8.5316    3.9634    0.4822 H   0  0  0  0  0
    7.1598    2.4748    5.2065 H   0  0  0  0  0
    7.6949    0.9598    4.4629 H   0  0  0  0  0
    8.6030    1.4063    6.8088 H   0  0  0  0  0
    9.8094    1.0036    5.5886 H   0  0  0  0  0
   10.5442    2.9310    7.0065 H   0  0  0  0  0
    9.1173    3.8395    6.5098 H   0  0  0  0  0
   11.4850    2.9607    4.7877 H   0  0  0  0  0
   10.9226    4.6073    5.1116 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 37  1  0  0  0
 20 38  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
 23 43  1  0  0  0
 23 44  1  0  0  0
M  END

>  <Chemical Name>
MLS000056039

>  <PubChem CID>
2563677

>  <Formula>
C18H21NO3S

>  <Molecular Weight>
331.430000

>  <IUPAC Name>
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=C(N1C)C)C(=O)COC(=O)C2=CSC3=C2CCCC3

>  <Isomeric SMILES>
CC1=CC(=C(N1C)C)C(=O)COC(=O)C2=CSC3=C2CCCC3

>  <InChI Std. ID>
InChI=1S/C18H21NO3S/c1-11-8-14(12(2)19(11)3)16(20)9-22-18(21)15-10-23-17-7-5-4-6-13(15)17/h8,10H,4-7,9H2,1-3H3

>  <InChI Key>
AFOVQNNGIWWVTI-UHFFFAOYSA-N

