
 AC1P03JT

 45 46  0  0  0  0  0  0  0  0999 V2000
    1.7534   -0.1458   -2.3464 C   0  0  0  0  0
    1.9149    0.2298   -0.8837 C   0  0  0  0  0
    2.6330    1.4860   -0.7022 N   0  0  0  0  0
    2.0348    2.7247   -0.6029 C   0  0  0  0  0
    3.0296    3.6408   -0.3317 C   0  0  0  0  0
    4.2799    2.9616   -0.2955 C   0  0  0  0  0
    4.0029    1.6218   -0.5659 C   0  0  0  0  0
    4.9645    0.4823   -0.6818 C   0  0  0  0  0
    5.6160    3.5310   -0.0358 C   0  0  0  0  0
    6.6281    2.8252   -0.0262 O   0  0  0  0  0
    5.7395    5.0238    0.2198 C   0  0  0  0  0
    5.3792    5.3873    1.9673 S   0  0  0  0  0
    5.5238    7.1601    1.9223 C   0  0  0  0  0
    4.3802    7.9491    1.7977 C   0  0  0  0  0
    4.4819    9.3443    1.8085 C   0  0  0  0  0
    5.7254    9.9712    1.9578 C   0  0  0  0  0
    6.8674    9.1769    2.0727 C   0  0  0  0  0
    6.7673    7.7789    2.0574 C   0  0  0  0  0
    5.7338   11.3812    1.9942 N   0  0  0  0  0
    6.8192   12.2111    2.2089 C   0  0  0  0  0
    7.9779   11.8698    2.4180 O   0  0  0  0  0
    6.4398   13.6723    2.2091 C   0  0  0  0  0
    0.5727    2.9559   -0.7600 C   0  0  0  0  0
    1.2130   -1.0935   -2.4355 H   0  0  0  0  0
    2.7243   -0.2587   -2.8391 H   0  0  0  0  0
    1.1906    0.6181   -2.8924 H   0  0  0  0  0
    2.4475   -0.5519   -0.3326 H   0  0  0  0  0
    0.9349    0.3246   -0.4048 H   0  0  0  0  0
    2.8576    4.6980   -0.1745 H   0  0  0  0  0
    4.5075   -0.4311   -1.0691 H   0  0  0  0  0
    5.3980    0.2544    0.2971 H   0  0  0  0  0
    5.7757    0.7410   -1.3704 H   0  0  0  0  0
    5.0738    5.5791   -0.4476 H   0  0  0  0  0
    6.7654    5.3283   -0.0137 H   0  0  0  0  0
    3.3996    7.4878    1.7065 H   0  0  0  0  0
    3.5702    9.9288    1.7179 H   0  0  0  0  0
    7.8560    9.6115    2.1870 H   0  0  0  0  0
    7.6726    7.1862    2.1703 H   0  0  0  0  0
    4.8323   11.8297    1.8923 H   0  0  0  0  0
    5.5415   13.8554    1.6126 H   0  0  0  0  0
    7.2569   14.2560    1.7755 H   0  0  0  0  0
    6.2633   13.9970    3.2380 H   0  0  0  0  0
    0.3376    4.0221   -0.6798 H   0  0  0  0  0
    0.0079    2.4318    0.0163 H   0  0  0  0  0
    0.2292    2.6139   -1.7410 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  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  2  0  0  0
  4 23  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  8 30  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 16  2  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 40  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
 23 45  1  0  0  0
M  END

>  <Chemical Name>
AC1P03JT

>  <PubChem CID>
8114882

>  <Formula>
C18H22N2O2S

>  <Molecular Weight>
330.446000

>  <IUPAC Name>
N-[4-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCN1C(=CC(=C1C)C(=O)CSC2=CC=C(C=C2)NC(=O)C)C

>  <Isomeric SMILES>
CCN1C(=CC(=C1C)C(=O)CSC2=CC=C(C=C2)NC(=O)C)C

>  <InChI Std. ID>
InChI=1S/C18H22N2O2S/c1-5-20-12(2)10-17(13(20)3)18(22)11-23-16-8-6-15(7-9-16)19-14(4)21/h6-10H,5,11H2,1-4H3,(H,19,21)

>  <InChI Key>
IWGIGWVBRRPGPC-UHFFFAOYSA-N

