
 AC1MRYRM

 46 48  0  0  0  0  0  0  0  0999 V2000
   -0.1300   -0.0232    1.5992 C   0  0  0  0  0
   -0.0611    1.3228    0.9058 C   0  0  0  0  0
    0.6796    0.9826   -0.3780 C   0  0  0  0  0
    1.6622   -0.0517    0.0290 N   0  0  0  0  0
    1.2573   -0.6050    1.3460 C   0  0  0  0  0
    2.1501   -1.1245   -1.1830 S   0  0  0  0  0
    1.3553   -2.3295   -1.0645 O   0  0  0  0  0
    2.2352   -0.4037   -2.4340 O   0  0  0  0  0
    3.8216   -1.5069   -0.7134 C   0  0  0  0  0
    4.7576   -0.4608   -0.6828 C   0  0  0  0  0
    6.1038   -0.7300   -0.4298 C   0  0  0  0  0
    6.4909   -2.0680   -0.2131 C   0  0  0  0  0
    5.5522   -3.1066   -0.2335 C   0  0  0  0  0
    4.2084   -2.8267   -0.4826 C   0  0  0  0  0
    8.1513   -2.4786    0.0662 Cl  0  0  0  0  0
    7.1050    0.2722   -0.4090 N   0  0  0  0  0
    6.9456    1.6388   -0.5761 C   0  0  0  0  0
    5.8819    2.2312   -0.7247 O   0  0  0  0  0
    8.2814    2.3900   -0.5555 C   0  0  0  0  0
    8.6951    2.6326    0.8324 N   0  0  0  0  0
    9.9370    3.4031    0.9160 C   0  0  0  0  0
   11.1301    2.5988    0.4892 C   0  0  0  0  0
   11.7754    2.6075   -0.7330 C   0  0  0  0  0
   12.8549    1.6801   -0.7832 C   0  0  0  0  0
   13.0136    1.0098    0.4086 C   0  0  0  0  0
   11.8584    1.4883    1.5742 S   0  0  0  0  0
   -0.3670    0.0569    2.6634 H   0  0  0  0  0
   -0.8952   -0.6489    1.1230 H   0  0  0  0  0
    0.5209    2.0301    1.5089 H   0  0  0  0  0
   -1.0456    1.7593    0.7164 H   0  0  0  0  0
   -0.0201    0.5855   -1.1214 H   0  0  0  0  0
    1.1911    1.8581   -0.7878 H   0  0  0  0  0
    1.2355   -1.6970    1.3801 H   0  0  0  0  0
    1.9688   -0.2540    2.1012 H   0  0  0  0  0
    4.4056    0.5465   -0.8875 H   0  0  0  0  0
    5.8665   -4.1356   -0.0747 H   0  0  0  0  0
    3.4846   -3.6380   -0.5282 H   0  0  0  0  0
    8.0492   -0.0657   -0.2475 H   0  0  0  0  0
    8.1410    3.3336   -1.0951 H   0  0  0  0  0
    9.0175    1.7947   -1.1068 H   0  0  0  0  0
    8.8147    1.7548    1.3344 H   0  0  0  0  0
   10.0683    3.7340    1.9536 H   0  0  0  0  0
    9.8599    4.3213    0.3203 H   0  0  0  0  0
   11.4754    3.2402   -1.5603 H   0  0  0  0  0
   13.4853    1.5152   -1.6486 H   0  0  0  0  0
   13.7532    0.2597    0.6531 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  9  1  0  0  0
  6  8  2  0  0  0
  6  7  2  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 37  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
 24 25  2  0  0  0
 24 45  1  0  0  0
 25 26  1  0  0  0
 25 46  1  0  0  0
M  END

>  <Chemical Name>
AC1MRYRM

>  <PubChem CID>
3575923

>  <Formula>
C17H20ClN3O3S2

>  <Molecular Weight>
413.935000

>  <IUPAC Name>
N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(thiophen-2-ylmethylamino)acetamide

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCN(C1)S(=O)(=O)C2=CC(=C(C=C2)Cl)NC(=O)CNCC3=CC=CS3

>  <Isomeric SMILES>
C1CCN(C1)S(=O)(=O)C2=CC(=C(C=C2)Cl)NC(=O)CNCC3=CC=CS3

>  <InChI Std. ID>
InChI=1S/C17H20ClN3O3S2/c18-15-6-5-14(26(23,24)21-7-1-2-8-21)10-16(15)20-17(22)12-19-11-13-4-3-9-25-13/h3-6,9-10,19H,1-2,7-8,11-12H2,(H,20,22)

>  <InChI Key>
BJEMMLPLLZDTLH-UHFFFAOYSA-N

