
 AC1N0VGZ

 53 55  0  0  0  0  0  0  0  0999 V2000
    2.7171    2.5519    1.2152 C   0  0  0  0  0
    3.3722    1.2896    0.7707 C   0  0  0  0  0
    4.6549    1.1530    0.2791 C   0  0  0  0  0
    4.8801   -0.2096   -0.0584 C   0  0  0  0  0
    3.7192   -0.8897    0.3045 C   0  0  0  0  0
    2.7925    0.0384    0.7579 N   0  0  0  0  0
    1.3980   -0.2571    1.0559 C   0  0  0  0  0
    1.1359   -0.7454    2.4795 C   0  0  0  0  0
    1.3717    0.2717    3.5843 C   0  0  0  0  0
    0.4957   -0.2748    4.6852 C   0  0  0  0  0
   -0.7161   -0.7490    3.9104 C   0  0  0  0  0
   -0.2514   -1.1335    2.6072 O   0  0  0  0  0
    3.4289   -2.3545    0.2134 C   0  0  0  0  0
    6.0874   -0.8129   -0.6620 C   0  0  0  0  0
    6.1003   -1.9957   -1.0163 O   0  0  0  0  0
    7.3372    0.0385   -0.8449 C   0  0  0  0  0
    8.6610   -0.4544    0.3159 S   0  0  0  0  0
    7.8105   -0.1457    1.8475 C   0  0  0  0  0
    7.1510   -1.1916    2.4947 C   0  0  0  0  0
    6.3629   -0.9330    3.6180 C   0  0  0  0  0
    6.2287    0.3708    4.1102 C   0  0  0  0  0
    6.9402    1.4017    3.4954 C   0  0  0  0  0
    7.7300    1.1447    2.3698 C   0  0  0  0  0
    5.3545    0.5561    5.2005 N   0  0  0  0  0
    4.9514    1.7550    5.7558 C   0  0  0  0  0
    5.2981    2.8813    5.4107 O   0  0  0  0  0
    3.9665    1.5793    6.8862 C   0  0  0  0  0
    3.2529    2.9653    2.0765 H   0  0  0  0  0
    1.6719    2.4318    1.5005 H   0  0  0  0  0
    2.7502    3.2915    0.4086 H   0  0  0  0  0
    5.3418    1.9819    0.1675 H   0  0  0  0  0
    1.0623   -1.0139    0.3354 H   0  0  0  0  0
    0.7891    0.6222    0.8211 H   0  0  0  0  0
    1.7268   -1.6443    2.6886 H   0  0  0  0  0
    1.0020    1.2618    3.2989 H   0  0  0  0  0
    2.4228    0.3576    3.8701 H   0  0  0  0  0
    0.9886   -1.1274    5.1665 H   0  0  0  0  0
    0.2479    0.4585    5.4570 H   0  0  0  0  0
   -1.2170   -1.5957    4.3876 H   0  0  0  0  0
   -1.4445    0.0589    3.7793 H   0  0  0  0  0
    2.6798   -2.6773    0.9408 H   0  0  0  0  0
    4.3244   -2.9471    0.4239 H   0  0  0  0  0
    3.0684   -2.6075   -0.7869 H   0  0  0  0  0
    7.1367    1.1073   -0.7457 H   0  0  0  0  0
    7.6986   -0.1168   -1.8675 H   0  0  0  0  0
    7.2049   -2.2047    2.1017 H   0  0  0  0  0
    5.8306   -1.7630    4.0747 H   0  0  0  0  0
    6.8944    2.4236    3.8587 H   0  0  0  0  0
    8.2582    1.9693    1.8956 H   0  0  0  0  0
    4.9315   -0.2860    5.5668 H   0  0  0  0  0
    3.7090    0.5305    7.0534 H   0  0  0  0  0
    3.0495    2.1227    6.6422 H   0  0  0  0  0
    4.4028    1.9818    7.8032 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 14  1  0  0  0
  5  6  1  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 48  1  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 51  1  0  0  0
 27 52  1  0  0  0
 27 53  1  0  0  0
M  END

>  <Chemical Name>
AC1N0VGZ

>  <PubChem CID>
3923483

>  <Formula>
C21H26N2O3S

>  <Molecular Weight>
386.510000

>  <IUPAC Name>
N-[4-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide

>  <XlogP>
2.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=C(N1CC2CCCO2)C)C(=O)CSC3=CC=C(C=C3)NC(=O)C

>  <Isomeric SMILES>
CC1=CC(=C(N1CC2CCCO2)C)C(=O)CSC3=CC=C(C=C3)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C21H26N2O3S/c1-14-11-20(15(2)23(14)12-18-5-4-10-26-18)21(25)13-27-19-8-6-17(7-9-19)22-16(3)24/h6-9,11,18H,4-5,10,12-13H2,1-3H3,(H,22,24)

>  <InChI Key>
MWPCXJCTPBTOTL-UHFFFAOYSA-N

