
 SCHEMBL1671269

 55 60  0  0  0  0  0  0  0  0999 V2000
    3.8849    1.2181   -1.0604 C   0  0  0  0  0
    2.6846    1.5672   -1.9560 C   0  0  0  0  0
    1.6849    0.4344   -2.1640 C   0  0  0  0  0
    0.9297    0.4004   -0.9205 N   0  0  0  0  0
    1.0778    1.6554   -0.1866 C   0  0  0  0  0
    1.9133    2.5630   -1.0912 C   0  0  0  0  0
    2.9884    3.3503   -0.3481 C   0  0  0  0  0
    4.1534    2.4614   -0.3360 N   0  0  0  0  0
    4.9795    2.5000    0.7747 C   0  0  0  0  0
    4.9063    3.5728    1.5962 N   0  0  0  0  0
    5.6953    3.6046    2.6907 C   0  0  0  0  0
    5.6172    4.6846    3.5642 C   0  0  0  0  0
    6.3987    4.7484    4.7199 C   0  0  0  0  0
    7.2789    3.7141    5.0088 C   0  0  0  0  0
    7.3745    2.6302    4.1351 C   0  0  0  0  0
    6.6007    2.5587    2.9816 C   0  0  0  0  0
    6.7177    1.5006    2.1650 N   0  0  0  0  0
    5.9022    1.4971    1.0778 C   0  0  0  0  0
    0.1347   -0.5896   -0.3816 C   0  0  0  0  0
   -0.3894   -0.4597    0.7295 O   0  0  0  0  0
   -0.2080   -1.8302   -1.1166 C   0  0  0  0  0
   -1.5972   -1.9707   -1.3346 C   0  0  0  0  0
   -2.1403   -3.1565   -1.8215 C   0  0  0  0  0
   -1.3029   -4.2299   -2.0746 C   0  0  0  0  0
    0.0732   -4.1012   -1.8659 C   0  0  0  0  0
    0.6702   -2.9008   -1.3997 C   0  0  0  0  0
    2.1452   -2.8740   -1.2661 C   0  0  0  0  0
    2.8262   -2.2899   -0.2009 C   0  0  0  0  0
    4.1803   -2.1933   -0.1064 N   0  0  0  0  0
    4.9098   -2.7510   -1.0935 C   0  0  0  0  0
    4.3514   -3.3910   -2.1817 C   0  0  0  0  0
    2.9602   -3.4390   -2.2645 C   0  0  0  0  0
    4.7437    0.9041   -1.6628 H   0  0  0  0  0
    3.6382    0.4215   -0.3535 H   0  0  0  0  0
    3.0259    2.0094   -2.8984 H   0  0  0  0  0
    0.9772    0.6818   -2.9632 H   0  0  0  0  0
    2.1574   -0.5149   -2.4031 H   0  0  0  0  0
    1.5586    1.4384    0.7747 H   0  0  0  0  0
    0.0909    2.0862    0.0148 H   0  0  0  0  0
    1.2600    3.2107   -1.6863 H   0  0  0  0  0
    3.2467    4.2604   -0.9010 H   0  0  0  0  0
    2.6283    3.6382    0.6467 H   0  0  0  0  0
    4.9242    5.4914    3.3388 H   0  0  0  0  0
    6.3137    5.6007    5.3892 H   0  0  0  0  0
    7.8890    3.7450    5.9079 H   0  0  0  0  0
    8.0621    1.8178    4.3574 H   0  0  0  0  0
    6.0155    0.6235    0.4460 H   0  0  0  0  0
   -2.2696   -1.1532   -1.0745 H   0  0  0  0  0
   -3.2139   -3.2506   -1.9618 H   0  0  0  0  0
   -1.7148   -5.1760   -2.4179 H   0  0  0  0  0
    0.6884   -4.9823   -2.0494 H   0  0  0  0  0
    2.2985   -1.8423    0.6385 H   0  0  0  0  0
    5.9874   -2.6678   -0.9844 H   0  0  0  0  0
    4.9746   -3.8380   -2.9469 H   0  0  0  0  0
    2.5194   -3.9224   -3.1360 H   0  0  0  0  0
  1  2  1  0  0  0
  1  8  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 18  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 13 14  2  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 15 16  2  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 47  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 52  1  0  0  0
 29 30  2  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
M  END

>  <Chemical Name>
SCHEMBL1671269

>  <PubChem CID>
67116287

>  <Formula>
C26H23N5O

>  <Molecular Weight>
421.504000

>  <IUPAC Name>
(2-pyridin-3-ylphenyl)-(2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1C2CN(CC2CN1C3=NC4=CC=CC=C4N=C3)C(=O)C5=CC=CC=C5C6=CN=CC=C6

>  <Isomeric SMILES>
C1C2CN(CC2CN1C3=NC4=CC=CC=C4N=C3)C(=O)C5=CC=CC=C5C6=CN=CC=C6

>  <InChI Std. ID>
InChI=1S/C26H23N5O/c32-26(22-8-2-1-7-21(22)18-6-5-11-27-12-18)31-16-19-14-30(15-20(19)17-31)25-13-28-23-9-3-4-10-24(23)29-25/h1-13,19-20H,14-17H2

>  <InChI Key>
ALBSLXVPHZRNMG-UHFFFAOYSA-N

