
 MLS000057035

 42 45  0  0  0  0  0  0  0  0999 V2000
    2.1139    4.8108   -2.9406 C   0  0  0  0  0
    2.9833    3.7927   -2.8780 C   0  0  0  0  0
    4.4623    3.9529   -2.6489 C   0  0  0  0  0
    4.8395    3.7738   -1.2491 N   0  0  0  0  0
    4.5873    2.6929   -0.4104 C   0  0  0  0  0
    4.8267    3.1256    0.8891 C   0  0  0  0  0
    5.3619    4.4258    0.8307 C   0  0  0  0  0
    5.8143    5.2491    1.8100 N   0  0  0  0  0
    6.2683    6.4363    1.3733 C   0  0  0  0  0
    6.7746    7.3337    2.3052 C   0  0  0  0  0
    7.2628    8.5852    1.9259 C   0  0  0  0  0
    7.2423    8.9505    0.5874 C   0  0  0  0  0
    6.7374    8.0594   -0.3601 C   0  0  0  0  0
    6.2532    6.8092    0.0024 C   0  0  0  0  0
    5.7907    6.0019   -0.9662 N   0  0  0  0  0
    5.3682    4.8076   -0.5021 C   0  0  0  0  0
    4.6380    2.3505    2.0702 C   0  0  0  0  0
    4.4498    1.6631    2.9870 N   0  0  0  0  0
    4.1257    1.4351   -0.7966 N   0  0  0  0  0
    4.6719    0.7607   -1.8778 C   0  0  0  0  0
    5.5664    1.1740   -2.6071 O   0  0  0  0  0
    4.1725   -0.6275   -2.0693 C   0  0  0  0  0
    2.8370   -0.9695   -1.8226 C   0  0  0  0  0
    2.4117   -2.2853   -2.0195 C   0  0  0  0  0
    3.3137   -3.2553   -2.4600 C   0  0  0  0  0
    4.6415   -2.9138   -2.7144 C   0  0  0  0  0
    5.0703   -1.6001   -2.5259 C   0  0  0  0  0
    1.0591    4.6338   -3.1267 H   0  0  0  0  0
    2.4324    5.8401   -2.7991 H   0  0  0  0  0
    2.6238    2.7788   -3.0328 H   0  0  0  0  0
    4.7728    4.9560   -2.9641 H   0  0  0  0  0
    5.0389    3.2676   -3.2688 H   0  0  0  0  0
    6.7925    7.0491    3.3550 H   0  0  0  0  0
    7.6564    9.2668    2.6758 H   0  0  0  0  0
    7.6185    9.9217    0.2760 H   0  0  0  0  0
    6.7245    8.3452   -1.4095 H   0  0  0  0  0
    3.7503    0.8379   -0.0634 H   0  0  0  0  0
    2.1145   -0.2229   -1.5039 H   0  0  0  0  0
    1.3742   -2.5561   -1.8375 H   0  0  0  0  0
    2.9797   -4.2790   -2.6130 H   0  0  0  0  0
    5.3426   -3.6687   -3.0623 H   0  0  0  0  0
    6.1066   -1.3365   -2.7297 H   0  0  0  0  0
  1  2  2  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  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 16  1  0  0  0
  5 19  1  0  0  0
  5  6  2  0  0  0
  6 17  1  0  0  0
  6  7  1  0  0  0
  7 16  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  2  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 17 18  3  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 38  1  0  0  0
 24 25  2  0  0  0
 24 39  1  0  0  0
 25 26  1  0  0  0
 25 40  1  0  0  0
 26 27  2  0  0  0
 26 41  1  0  0  0
 27 42  1  0  0  0
M  END

>  <Chemical Name>
MLS000057035

>  <PubChem CID>
2309631

>  <Formula>
C21H15N5O

>  <Molecular Weight>
353.385000

>  <IUPAC Name>
N-(3-cyano-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-yl)benzamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C=CCN1C(=C(C2=NC3=CC=CC=C3N=C21)C#N)NC(=O)C4=CC=CC=C4

>  <Isomeric SMILES>
C=CCN1C(=C(C2=NC3=CC=CC=C3N=C21)C#N)NC(=O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C21H15N5O/c1-2-12-26-19(25-21(27)14-8-4-3-5-9-14)15(13-22)18-20(26)24-17-11-7-6-10-16(17)23-18/h2-11H,1,12H2,(H,25,27)

>  <InChI Key>
BSGMDKVANZZYAC-UHFFFAOYSA-N

