
 SMR000149318

 57 62  0  0  0  0  0  0  0  0999 V2000
    2.4305   -5.3766    2.3334 C   0  0  0  0  0
    1.8769   -4.4742    1.3567 N   0  0  0  0  0
    0.5577   -4.0653    1.3414 C   0  0  0  0  0
   -0.5478   -4.3361    2.1609 C   0  0  0  0  0
   -1.7610   -3.7223    1.8276 C   0  0  0  0  0
   -1.8652   -2.8814    0.7198 C   0  0  0  0  0
   -0.7506   -2.6232   -0.0858 C   0  0  0  0  0
    0.4751   -3.2227    0.2414 C   0  0  0  0  0
    1.6888   -3.1054   -0.3754 N   0  0  0  0  0
    2.5415   -3.8506    0.3165 C   0  0  0  0  0
    4.0012   -3.9147   -0.0672 C   0  0  0  0  0
    4.5358   -3.1228   -1.0809 C   0  0  0  0  0
    5.8793   -3.3961   -1.1845 N   0  0  0  0  0
    6.2191   -4.3561   -0.2673 C   0  0  0  0  0
    7.4516   -4.8743   -0.0792 N   0  0  0  0  0
    7.4838   -5.8042    0.8881 C   0  0  0  0  0
    8.6970   -6.4186    1.1757 C   0  0  0  0  0
    8.8051   -7.3963    2.1659 C   0  0  0  0  0
    7.6783   -7.7682    2.8850 C   0  0  0  0  0
    6.4544   -7.1580    2.6070 C   0  0  0  0  0
    6.3331   -6.1843    1.6248 C   0  0  0  0  0
    5.1236   -5.6441    1.4163 N   0  0  0  0  0
    5.0710   -4.6996    0.4412 C   0  0  0  0  0
    6.8280   -2.7710   -2.0908 C   0  0  0  0  0
    7.4340   -1.4961   -1.5019 C   0  0  0  0  0
    8.5005   -0.8752   -2.4078 C   0  0  0  0  0
    7.9413   -0.3379   -3.7020 C   0  0  0  0  0
    7.3591    0.9358   -3.7484 C   0  0  0  0  0
    6.8143    1.4212   -4.9381 C   0  0  0  0  0
    6.8378    0.6356   -6.0889 C   0  0  0  0  0
    7.4129   -0.6330   -6.0534 C   0  0  0  0  0
    7.9670   -1.1161   -4.8675 C   0  0  0  0  0
    3.9284   -2.1954   -1.8564 N   0  0  0  0  0
    2.7632   -6.2807    1.8198 H   0  0  0  0  0
    1.6709   -5.6637    3.0632 H   0  0  0  0  0
    3.2354   -4.8669    2.8663 H   0  0  0  0  0
   -0.4812   -4.9870    3.0256 H   0  0  0  0  0
   -2.6381   -3.9052    2.4450 H   0  0  0  0  0
   -2.8187   -2.4175    0.4800 H   0  0  0  0  0
   -0.8208   -1.9671   -0.9459 H   0  0  0  0  0
    9.5805   -6.1283    0.6119 H   0  0  0  0  0
    9.7662   -7.8616    2.3694 H   0  0  0  0  0
    7.7460   -8.5288    3.6587 H   0  0  0  0  0
    5.5725   -7.4516    3.1717 H   0  0  0  0  0
    6.3038   -2.5769   -3.0312 H   0  0  0  0  0
    7.6114   -3.5044   -2.3147 H   0  0  0  0  0
    7.8984   -1.7313   -0.5356 H   0  0  0  0  0
    6.6416   -0.7663   -1.2927 H   0  0  0  0  0
    9.2916   -1.6062   -2.6169 H   0  0  0  0  0
    8.9925   -0.0535   -1.8713 H   0  0  0  0  0
    7.3264    1.5581   -2.8567 H   0  0  0  0  0
    6.3689    2.4124   -4.9660 H   0  0  0  0  0
    6.4085    1.0125   -7.0133 H   0  0  0  0  0
    7.4288   -1.2474   -6.9497 H   0  0  0  0  0
    8.4109   -2.1090   -4.8569 H   0  0  0  0  0
    2.9042   -2.1513   -1.7804 H   0  0  0  0  0
    4.2697   -1.9144   -2.7697 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  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 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 40  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 33  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 41  1  0  0  0
 18 19  2  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 21  2  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 24 46  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 25 48  1  0  0  0
 26 27  1  0  0  0
 26 49  1  0  0  0
 26 50  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 51  1  0  0  0
 29 30  2  0  0  0
 29 52  1  0  0  0
 30 31  1  0  0  0
 30 53  1  0  0  0
 31 32  2  0  0  0
 31 54  1  0  0  0
 32 55  1  0  0  0
 33 56  1  0  0  0
 33 57  1  0  0  0
M  END

>  <Chemical Name>
SMR000149318

>  <PubChem CID>
4971561

>  <Formula>
C27H24N6

>  <Molecular Weight>
432.531000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C2=CC=CC=C2N=C1C3=C(N(C4=NC5=CC=CC=C5N=C34)CCCC6=CC=CC=C6)N

>  <Isomeric SMILES>
CN1C2=CC=CC=C2N=C1C3=C(N(C4=NC5=CC=CC=C5N=C34)CCCC6=CC=CC=C6)N

>  <InChI Std. ID>
InChI=1S/C27H24N6/c1-32-22-16-8-7-15-21(22)31-26(32)23-24-27(30-20-14-6-5-13-19(20)29-24)33(25(23)28)17-9-12-18-10-3-2-4-11-18/h2-8,10-11,13-16H,9,12,17,28H2,1H3

>  <InChI Key>
BQQWMXUYUQDOGR-UHFFFAOYSA-N

