
 AC1NLL93

 42 43  0  0  0  0  0  0  0  0999 V2000
    3.5071   -0.2481   -2.5574 C   0  0  0  0  0
    2.5796    0.8319   -2.1527 N   0  0  0  0  0
    1.2288    0.6352   -2.7237 C   0  0  0  0  0
    2.5552    1.1705   -0.4739 S   0  0  0  0  0
    1.5924    2.2230   -0.2323 O   0  0  0  0  0
    2.4817   -0.0965    0.2232 O   0  0  0  0  0
    4.1644    1.8731   -0.2036 C   0  0  0  0  0
    4.5058    3.0485   -0.8801 C   0  0  0  0  0
    5.7621    3.6230   -0.6748 C   0  0  0  0  0
    6.6739    3.0247    0.2080 C   0  0  0  0  0
    6.3147    1.8497    0.8874 C   0  0  0  0  0
    5.0593    1.2703    0.6831 C   0  0  0  0  0
    8.0105    3.6156    0.4851 C   0  0  0  0  0
    8.7748    3.1992    1.3406 O   0  0  0  0  0
    8.2448    4.6773   -0.3254 O   0  0  0  0  0
    9.4012    5.4331    0.0381 C   0  0  0  0  0
    9.1279    6.2421    1.3092 C   0  0  0  0  0
    8.1744    7.0146    1.3638 O   0  0  0  0  0
   10.0270    5.9995    2.3300 N   0  0  0  0  0
    9.9723    6.5143    3.6493 C   0  0  0  0  0
   11.0707    6.3721    4.5065 C   0  0  0  0  0
   11.1375    6.8353    5.7759 N   0  0  0  0  0
   10.0376    7.4639    6.2361 C   0  0  0  0  0
    8.8842    7.6380    5.4892 C   0  0  0  0  0
    8.8548    7.1569    4.1795 C   0  0  0  0  0
   12.5218    5.5936    3.9912 Cl  0  0  0  0  0
    4.5208   -0.0517   -2.1991 H   0  0  0  0  0
    3.5599   -0.2971   -3.6501 H   0  0  0  0  0
    3.1684   -1.2189   -2.1837 H   0  0  0  0  0
    1.3000    0.4671   -3.8033 H   0  0  0  0  0
    0.6196    1.5326   -2.5808 H   0  0  0  0  0
    0.7313   -0.2260   -2.2684 H   0  0  0  0  0
    3.7953    3.5206   -1.5562 H   0  0  0  0  0
    6.0084    4.5452   -1.1965 H   0  0  0  0  0
    7.0090    1.3872    1.5876 H   0  0  0  0  0
    4.7881    0.3651    1.2225 H   0  0  0  0  0
    9.6069    6.1442   -0.7691 H   0  0  0  0  0
   10.2802    4.7854    0.1292 H   0  0  0  0  0
   10.8291    5.4083    2.1304 H   0  0  0  0  0
   10.1045    7.8348    7.2553 H   0  0  0  0  0
    8.0186    8.1361    5.9139 H   0  0  0  0  0
    7.9384    7.2793    3.6106 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  7  1  0  0  0
  4  6  2  0  0  0
  4  5  2  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 35  1  0  0  0
 12 36  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 37  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
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 26  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 40  1  0  0  0
 24 25  2  0  0  0
 24 41  1  0  0  0
 25 42  1  0  0  0
M  END

>  <Chemical Name>
AC1NLL93

>  <PubChem CID>
4984225

>  <Formula>
C16H16ClN3O5S

>  <Molecular Weight>
397.830000

>  <IUPAC Name>
[2-[(2-chloropyridin-3-yl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN(C)S(=O)(=O)C1=CC=C(C=C1)C(=O)OCC(=O)NC2=C(N=CC=C2)Cl

>  <Isomeric SMILES>
CN(C)S(=O)(=O)C1=CC=C(C=C1)C(=O)OCC(=O)NC2=C(N=CC=C2)Cl

>  <InChI Std. ID>
InChI=1S/C16H16ClN3O5S/c1-20(2)26(23,24)12-7-5-11(6-8-12)16(22)25-10-14(21)19-13-4-3-9-18-15(13)17/h3-9H,10H2,1-2H3,(H,19,21)

>  <InChI Key>
AGYGOBAYOHPWLH-UHFFFAOYSA-N

