
 SMR000062009

 48 51  0  0  0  0  0  0  0  0999 V2000
   10.4114    2.4501   -3.9016 C   0  0  0  0  0
    9.1721    2.1348   -3.5022 C   0  0  0  0  0
    8.8249    1.6033   -2.1488 C   0  0  0  0  0
    8.2313    2.6800   -1.4080 N   0  0  0  0  0
    7.4556    2.4574   -0.2951 C   0  0  0  0  0
    7.1447    1.3313    0.0868 O   0  0  0  0  0
    7.0179    3.6685    0.3898 C   0  0  0  0  0
    6.0824    3.7257    1.4148 C   0  0  0  0  0
    5.8500    5.0688    1.7541 N   0  0  0  0  0
    6.7864    5.8353    1.0624 C   0  0  0  0  0
    6.9749    7.1755    1.1229 N   0  0  0  0  0
    7.9467    7.6234    0.3123 C   0  0  0  0  0
    8.2519    8.9789    0.3299 C   0  0  0  0  0
    9.2555    9.5138   -0.4798 C   0  0  0  0  0
    9.9688    8.6783   -1.3272 C   0  0  0  0  0
    9.6699    7.3158   -1.3585 C   0  0  0  0  0
    8.6747    6.7716   -0.5567 C   0  0  0  0  0
    8.4451    5.4526   -0.6365 N   0  0  0  0  0
    7.4808    4.9912    0.2052 C   0  0  0  0  0
    4.8138    5.5756    2.6121 C   0  0  0  0  0
    4.9615    6.7992    3.2797 C   0  0  0  0  0
    3.9230    7.2812    4.0880 C   0  0  0  0  0
    2.7433    6.5541    4.2579 C   0  0  0  0  0
    2.5871    5.3467    3.5856 C   0  0  0  0  0
    3.6097    4.8660    2.7621 C   0  0  0  0  0
    4.1171    8.8303    4.9303 S   0  0  0  0  0
    3.1772    8.8741    6.0273 O   0  0  0  0  0
    5.5253    9.0914    5.1054 O   0  0  0  0  0
    3.5246    9.9110    3.7825 N   0  0  0  0  0
    5.4864    2.6766    2.0453 N   0  0  0  0  0
   10.5916    2.8296   -4.9028 H   0  0  0  0  0
   11.2669    2.3455   -3.2414 H   0  0  0  0  0
    8.3447    2.2571   -4.1982 H   0  0  0  0  0
    9.7073    1.2585   -1.5996 H   0  0  0  0  0
    8.1250    0.7653   -2.2316 H   0  0  0  0  0
    8.5767    3.6248   -1.5602 H   0  0  0  0  0
    7.6987    9.6358    0.9978 H   0  0  0  0  0
    9.4774   10.5777   -0.4418 H   0  0  0  0  0
   10.7563    9.0793   -1.9608 H   0  0  0  0  0
   10.2325    6.6623   -2.0216 H   0  0  0  0  0
    5.8800    7.3779    3.2125 H   0  0  0  0  0
    1.9460    6.9201    4.9012 H   0  0  0  0  0
    1.6654    4.7784    3.6904 H   0  0  0  0  0
    3.4190    3.9476    2.2096 H   0  0  0  0  0
    3.3889    9.4877    2.8649 H   0  0  0  0  0
    2.6697   10.3394    4.1410 H   0  0  0  0  0
    5.8320    1.7380    1.8119 H   0  0  0  0  0
    5.2414    2.7462    3.0320 H   0  0  0  0  0
  1  2  2  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7 19  1  0  0  0
  8 30  1  0  0  0
  8  9  1  0  0  0
  9 20  1  0  0  0
  9 10  1  0  0  0
 10 19  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  2  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 42  1  0  0  0
 24 25  2  0  0  0
 24 43  1  0  0  0
 25 44  1  0  0  0
 26 29  1  0  0  0
 26 28  2  0  0  0
 26 27  2  0  0  0
 29 45  1  0  0  0
 29 46  1  0  0  0
 30 47  1  0  0  0
 30 48  1  0  0  0
M  END

>  <Chemical Name>
SMR000062009

>  <PubChem CID>
1923620

>  <Formula>
C20H18N6O3S

>  <Molecular Weight>
422.463000

>  <IUPAC Name>
2-amino-N-prop-2-enyl-1-(3-sulfamoylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C=CCNC(=O)C1=C(N(C2=NC3=CC=CC=C3N=C12)C4=CC(=CC=C4)S(=O)(=O)N)N

>  <Isomeric SMILES>
C=CCNC(=O)C1=C(N(C2=NC3=CC=CC=C3N=C12)C4=CC(=CC=C4)S(=O)(=O)N)N

>  <InChI Std. ID>
InChI=1S/C20H18N6O3S/c1-2-10-23-20(27)16-17-19(25-15-9-4-3-8-14(15)24-17)26(18(16)21)12-6-5-7-13(11-12)30(22,28)29/h2-9,11H,1,10,21H2,(H,23,27)(H2,22,28,29)

>  <InChI Key>
KAZMPUPRRWQFPQ-UHFFFAOYSA-N

