
 SMR000043948

 45 49  0  0  0  0  0  0  0  0999 V2000
    6.3015   -0.8400   -6.4199 C   0  0  0  0  0
    5.4684    0.1040   -5.8156 C   0  0  0  0  0
    4.9726   -0.1199   -4.5305 C   0  0  0  0  0
    5.3237   -1.2917   -3.8536 C   0  0  0  0  0
    6.1348   -2.2523   -4.4673 C   0  0  0  0  0
    6.6329   -2.0173   -5.7483 C   0  0  0  0  0
    4.6763   -1.5953   -2.2332 S   0  0  0  0  0
    3.3792   -0.9481   -2.1395 O   0  0  0  0  0
    4.8313   -3.0045   -1.9185 O   0  0  0  0  0
    5.6725   -0.7926   -1.0944 C   0  0  0  0  0
    5.2884   -0.1657    0.0807 C   0  0  0  0  0
    6.4356    0.2884    0.7068 N   0  0  0  0  0
    7.5275   -0.0199   -0.0691 C   0  0  0  0  0
    8.8147    0.2947    0.1889 N   0  0  0  0  0
    9.6566   -0.1100   -0.7803 C   0  0  0  0  0
   11.0102    0.1761   -0.6502 C   0  0  0  0  0
   11.9361   -0.1982   -1.6266 C   0  0  0  0  0
   11.5030   -0.8758   -2.7574 C   0  0  0  0  0
   10.1486   -1.1758   -2.8998 C   0  0  0  0  0
    9.2187   -0.8083   -1.9363 C   0  0  0  0  0
    7.9343   -1.1227   -2.1499 N   0  0  0  0  0
    7.0737   -0.6998   -1.1925 C   0  0  0  0  0
    6.5034    1.0963    1.9178 C   0  0  0  0  0
    6.1540    0.3057    3.1255 C   0  0  0  0  0
    6.8727   -0.5174    3.9683 C   0  0  0  0  0
    5.9669   -0.9605    4.9629 C   0  0  0  0  0
    4.7556   -0.3832    4.6649 C   0  0  0  0  0
    4.8584    0.3901    3.5539 O   0  0  0  0  0
    4.0661    0.0422    0.6168 N   0  0  0  0  0
    6.6891   -0.6602   -7.4199 H   0  0  0  0  0
    5.2036    1.0132   -6.3499 H   0  0  0  0  0
    4.3165    0.6151   -4.0697 H   0  0  0  0  0
    6.4007   -3.1696   -3.9457 H   0  0  0  0  0
    7.2790   -2.7520   -6.2220 H   0  0  0  0  0
   11.3532    0.7102    0.2328 H   0  0  0  0  0
   12.9887    0.0432   -1.5013 H   0  0  0  0  0
   12.2104   -1.1700   -3.5288 H   0  0  0  0  0
    9.8071   -1.7033   -3.7879 H   0  0  0  0  0
    5.8199    1.9420    1.7819 H   0  0  0  0  0
    7.5132    1.5082    2.0157 H   0  0  0  0  0
    7.9218   -0.7646    3.8762 H   0  0  0  0  0
    6.1699   -1.6193    5.7956 H   0  0  0  0  0
    3.7760   -0.4185    5.1220 H   0  0  0  0  0
    3.2424   -0.3753    0.1745 H   0  0  0  0  0
    3.9344    0.1805    1.6213 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6 34  1  0  0  0
  7 10  1  0  0  0
  7  9  2  0  0  0
  7  8  2  0  0  0
 10 11  2  0  0  0
 10 22  1  0  0  0
 11 29  1  0  0  0
 11 12  1  0  0  0
 12 23  1  0  0  0
 12 13  1  0  0  0
 13 22  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  2  0  0  0
 17 36  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 39  1  0  0  0
 23 40  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 41  1  0  0  0
 26 27  2  0  0  0
 26 42  1  0  0  0
 27 28  1  0  0  0
 27 43  1  0  0  0
 29 44  1  0  0  0
 29 45  1  0  0  0
M  END

>  <Chemical Name>
SMR000043948

>  <PubChem CID>
663121

>  <Formula>
C21H16N4O3S

>  <Molecular Weight>
404.444000

>  <IUPAC Name>
3-(benzenesulfonyl)-1-(furan-2-ylmethyl)pyrrolo[3,2-b]quinoxalin-2-amine

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)S(=O)(=O)C2=C(N(C3=NC4=CC=CC=C4N=C23)CC5=CC=CO5)N

>  <Isomeric SMILES>
C1=CC=C(C=C1)S(=O)(=O)C2=C(N(C3=NC4=CC=CC=C4N=C23)CC5=CC=CO5)N

>  <InChI Std. ID>
InChI=1S/C21H16N4O3S/c22-20-19(29(26,27)15-8-2-1-3-9-15)18-21(25(20)13-14-7-6-12-28-14)24-17-11-5-4-10-16(17)23-18/h1-12H,13,22H2

>  <InChI Key>
CYWCPVXKHNAXDK-UHFFFAOYSA-N

