
 SMR000146590

 35 36  0  0  0  0  0  0  0  0999 V2000
    1.8957   -1.3288   -0.3928 C   0  0  0  0  0
    3.3266   -1.2316    0.0480 C   0  0  0  0  0
    3.9737   -2.1829    0.4673 O   0  0  0  0  0
    3.9067    0.0560   -0.0446 N   0  0  0  0  0
    3.2770    1.2079   -0.4935 C   0  0  0  0  0
    4.1412    2.2854   -0.4332 C   0  0  0  0  0
    5.3796    1.7766    0.0619 C   0  0  0  0  0
    6.6273    2.3746    0.3482 C   0  0  0  0  0
    7.6683    1.6068    0.8762 C   0  0  0  0  0
    7.4858    0.2538    1.1222 C   0  0  0  0  0
    6.2646   -0.3649    0.8434 C   0  0  0  0  0
    5.2130    0.4080    0.3108 C   0  0  0  0  0
    3.8216    3.7281   -0.7767 C   0  0  0  0  0
    3.1557    3.8238   -2.1483 C   0  0  0  0  0
    3.0424    5.2559   -2.5522 N   0  0  0  0  0
    4.0892    5.8414   -2.8536 O   0  0  0  0  0
    1.9053    5.7407   -2.5953 O   0  0  0  0  0
    2.7282    4.3866    0.5588 S   0  0  0  0  0
    3.9377    4.5092    1.8310 C   0  0  0  0  0
    5.0169    5.0515    1.6316 O   0  0  0  0  0
    3.5608    3.8695    3.1359 C   0  0  0  0  0
    1.2551   -0.7087    0.2402 H   0  0  0  0  0
    1.5641   -2.3670   -0.2903 H   0  0  0  0  0
    1.7953   -1.0489   -1.4449 H   0  0  0  0  0
    2.2405    1.1840   -0.8022 H   0  0  0  0  0
    6.7879    3.4373    0.1792 H   0  0  0  0  0
    8.6227    2.0763    1.1022 H   0  0  0  0  0
    8.2998   -0.3345    1.5404 H   0  0  0  0  0
    6.1449   -1.4256    1.0486 H   0  0  0  0  0
    4.7465    4.3157   -0.7878 H   0  0  0  0  0
    2.1522    3.3835   -2.1770 H   0  0  0  0  0
    3.7586    3.3413   -2.9271 H   0  0  0  0  0
    4.0802    2.9119    3.2299 H   0  0  0  0  0
    2.4833    3.7000    3.2131 H   0  0  0  0  0
    3.8577    4.5299    3.9554 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4 12  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6 13  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  9 10  2  0  0  0
  9 27  1  0  0  0
 10 11  1  0  0  0
 10 28  1  0  0  0
 11 12  2  0  0  0
 11 29  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 18 19  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 33  1  0  0  0
 21 34  1  0  0  0
 21 35  1  0  0  0
M  CHG  2  15   1  17  -1
M  END

>  <Chemical Name>
SMR000146590

>  <PubChem CID>
3775080

>  <Formula>
C14H14N2O4S

>  <Molecular Weight>
306.336000

>  <IUPAC Name>
S-[1-(1-acetylindol-3-yl)-2-nitroethyl] ethanethioate

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=O)N1C=C(C2=CC=CC=C21)C(C[N+](=O)[O-])SC(=O)C

>  <Isomeric SMILES>
CC(=O)N1C=C(C2=CC=CC=C21)C(C[N+](=O)[O-])SC(=O)C

>  <InChI Std. ID>
InChI=1S/C14H14N2O4S/c1-9(17)15-7-12(11-5-3-4-6-13(11)15)14(8-16(19)20)21-10(2)18/h3-7,14H,8H2,1-2H3

>  <InChI Key>
HUTFFQPOGUXDQI-UHFFFAOYSA-N

