
 SMR000028039

 45 48  0  0  0  0  0  0  0  0999 V2000
    2.5389   -2.2027   -1.2205 C   0  0  0  0  0
    2.6344   -1.2678   -0.0232 C   0  0  0  0  0
    3.1609    0.0472   -0.3872 N   0  0  0  0  0
    4.5706    0.3011   -0.4341 C   0  0  0  0  0
    5.5068   -0.7016   -0.1191 C   0  0  0  0  0
    6.8786   -0.4477   -0.1453 C   0  0  0  0  0
    7.3396    0.8116   -0.4932 C   0  0  0  0  0
    6.4288    1.8161   -0.8200 C   0  0  0  0  0
    5.0372    1.5858   -0.7995 C   0  0  0  0  0
    4.0488    2.6317   -1.1448 C   0  0  0  0  0
    2.7426    2.3510   -1.0953 C   0  0  0  0  0
    2.2324    1.0170   -0.7358 C   0  0  0  0  0
    1.0148    0.8431   -0.7514 O   0  0  0  0  0
    4.5789    4.2369   -1.5674 S   0  0  0  0  0
    3.9321    4.3928   -3.2613 C   0  0  0  0  0
    4.5327    3.3421   -4.1813 C   0  0  0  0  0
    3.8288    2.4573   -4.6601 O   0  0  0  0  0
    5.8841    3.5390   -4.4183 N   0  0  0  0  0
    6.7428    2.7456   -5.2063 C   0  0  0  0  0
    8.0589    3.2032   -5.3681 C   0  0  0  0  0
    8.9201    2.4548   -6.1450 C   0  0  0  0  0
    8.5257    1.2836   -6.7431 C   0  0  0  0  0
    7.2478    0.7970   -6.5961 C   0  0  0  0  0
    6.3489    1.5407   -5.8198 C   0  0  0  0  0
    9.5226    0.7052   -7.4629 O   0  0  0  0  0
   10.5872    1.6580   -7.2659 C   0  0  0  0  0
   10.2170    2.7642   -6.4151 O   0  0  0  0  0
    2.1292   -3.1701   -0.9136 H   0  0  0  0  0
    3.5191   -2.3761   -1.6749 H   0  0  0  0  0
    1.8838   -1.7851   -1.9923 H   0  0  0  0  0
    3.2244   -1.7093    0.7857 H   0  0  0  0  0
    1.6285   -1.1479    0.3981 H   0  0  0  0  0
    5.2028   -1.7077    0.1498 H   0  0  0  0  0
    7.5827   -1.2369    0.1058 H   0  0  0  0  0
    8.4068    1.0163   -0.5146 H   0  0  0  0  0
    6.8376    2.7863   -1.0883 H   0  0  0  0  0
    1.9722    3.0796   -1.3171 H   0  0  0  0  0
    4.1810    5.3873   -3.6468 H   0  0  0  0  0
    2.8410    4.3063   -3.2690 H   0  0  0  0  0
    6.3075    4.3408   -3.9655 H   0  0  0  0  0
    8.4096    4.1239   -4.9167 H   0  0  0  0  0
    6.9427   -0.1312   -7.0664 H   0  0  0  0  0
    5.3433    1.1469   -5.7043 H   0  0  0  0  0
   11.4422    1.1409   -6.8158 H   0  0  0  0  0
   10.8893    2.0531   -8.2429 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  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3 12  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8  9  2  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 27  1  0  0  0
 21 22  2  0  0  0
 22 25  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 42  1  0  0  0
 24 43  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 44  1  0  0  0
 26 45  1  0  0  0
M  END

>  <Chemical Name>
SMR000028039

>  <PubChem CID>
3242817

>  <Formula>
C20H18N2O4S

>  <Molecular Weight>
382.434000

>  <IUPAC Name>
N-(1,3-benzodioxol-5-yl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN1C2=CC=CC=C2C(=CC1=O)SCC(=O)NC3=CC4=C(C=C3)OCO4

>  <Isomeric SMILES>
CCN1C2=CC=CC=C2C(=CC1=O)SCC(=O)NC3=CC4=C(C=C3)OCO4

>  <InChI Std. ID>
InChI=1S/C20H18N2O4S/c1-2-22-15-6-4-3-5-14(15)18(10-20(22)24)27-11-19(23)21-13-7-8-16-17(9-13)26-12-25-16/h3-10H,2,11-12H2,1H3,(H,21,23)

>  <InChI Key>
BKYJKWFYEDIXAQ-UHFFFAOYSA-N

