
 MLS000559003

 51 55  0  0  0  0  0  0  0  0999 V2000
    2.4491   -4.4539    2.7949 C   0  0  0  0  0
    1.9883   -3.3484    1.9945 N   0  0  0  0  0
    0.7764   -2.7117    2.1793 C   0  0  0  0  0
   -0.2906   -2.9034    3.0692 C   0  0  0  0  0
   -1.3812   -2.0323    2.9622 C   0  0  0  0  0
   -1.4017   -1.0129    2.0106 C   0  0  0  0  0
   -0.3291   -0.8403    1.1287 C   0  0  0  0  0
    0.7679   -1.7102    1.2183 C   0  0  0  0  0
    1.9060   -1.7491    0.4636 N   0  0  0  0  0
    2.6419   -2.7485    0.9336 C   0  0  0  0  0
    3.9625   -3.1037    0.2922 C   0  0  0  0  0
    4.4605   -2.4102   -0.8069 C   0  0  0  0  0
    5.6255   -3.0145   -1.2171 N   0  0  0  0  0
    5.9254   -4.0422   -0.3605 C   0  0  0  0  0
    7.0106   -4.8429   -0.4270 N   0  0  0  0  0
    7.0520   -5.7502    0.5613 C   0  0  0  0  0
    8.1359   -6.6171    0.6226 C   0  0  0  0  0
    8.2494   -7.5791    1.6278 C   0  0  0  0  0
    7.2568   -7.6792    2.5927 C   0  0  0  0  0
    6.1611   -6.8175    2.5415 C   0  0  0  0  0
    6.0376   -5.8550    1.5479 C   0  0  0  0  0
    4.9579   -5.0606    1.5695 N   0  0  0  0  0
    4.9106   -4.1191    0.5909 C   0  0  0  0  0
    6.4522   -2.6295   -2.3475 C   0  0  0  0  0
    6.1560   -3.4243   -3.6214 C   0  0  0  0  0
    4.7486   -3.2209   -4.1760 C   0  0  0  0  0
    4.5184   -1.8301   -4.4062 O   0  0  0  0  0
    3.2202   -1.6014   -4.9458 C   0  0  0  0  0
    3.9588   -1.3290   -1.4460 N   0  0  0  0  0
    3.3880   -4.1698    3.2740 H   0  0  0  0  0
    2.5445   -5.3324    2.1539 H   0  0  0  0  0
    1.7274   -4.6836    3.5814 H   0  0  0  0  0
   -0.2878   -3.6907    3.8146 H   0  0  0  0  0
   -2.2275   -2.1528    3.6354 H   0  0  0  0  0
   -2.2580   -0.3458    1.9499 H   0  0  0  0  0
   -0.3369   -0.0523    0.3842 H   0  0  0  0  0
    8.9159   -6.5377   -0.1314 H   0  0  0  0  0
    9.1110   -8.2417    1.6542 H   0  0  0  0  0
    7.3315   -8.4205    3.3842 H   0  0  0  0  0
    5.3856   -6.8967    3.2999 H   0  0  0  0  0
    7.4974   -2.7865   -2.0544 H   0  0  0  0  0
    6.3447   -1.5522   -2.5113 H   0  0  0  0  0
    6.3185   -4.4943   -3.4463 H   0  0  0  0  0
    6.8791   -3.1072   -4.3831 H   0  0  0  0  0
    3.9961   -3.6138   -3.4835 H   0  0  0  0  0
    4.6556   -3.7639   -5.1239 H   0  0  0  0  0
    3.1082   -0.5289   -5.1254 H   0  0  0  0  0
    2.4514   -1.9185   -4.2346 H   0  0  0  0  0
    3.0985   -2.1309   -5.8953 H   0  0  0  0  0
    3.0205   -1.0282   -1.1583 H   0  0  0  0  0
    4.1630   -1.1322   -2.4260 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 23  1  0  0  0
 12 29  1  0  0  0
 12 13  1  0  0  0
 13 24  1  0  0  0
 13 14  1  0  0  0
 14 23  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 41  1  0  0  0
 24 42  1  0  0  0
 25 26  1  0  0  0
 25 43  1  0  0  0
 25 44  1  0  0  0
 26 27  1  0  0  0
 26 45  1  0  0  0
 26 46  1  0  0  0
 27 28  1  0  0  0
 28 47  1  0  0  0
 28 48  1  0  0  0
 28 49  1  0  0  0
 29 50  1  0  0  0
 29 51  1  0  0  0
M  END

>  <Chemical Name>
MLS000559003

>  <PubChem CID>
4889526

>  <Formula>
C22H22N6O

>  <Molecular Weight>
386.459000

>  <IUPAC Name>
1-(3-methoxypropyl)-3-(1-methylbenzimidazol-2-yl)pyrrolo[3,2-b]quinoxalin-2-amine

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C2=CC=CC=C2N=C1C3=C(N(C4=NC5=CC=CC=C5N=C34)CCCOC)N

>  <Isomeric SMILES>
CN1C2=CC=CC=C2N=C1C3=C(N(C4=NC5=CC=CC=C5N=C34)CCCOC)N

>  <InChI Std. ID>
InChI=1S/C22H22N6O/c1-27-17-11-6-5-10-16(17)26-21(27)18-19-22(28(20(18)23)12-7-13-29-2)25-15-9-4-3-8-14(15)24-19/h3-6,8-11H,7,12-13,23H2,1-2H3

>  <InChI Key>
QXNGSBMMEOFHHP-UHFFFAOYSA-N

