
 CHEMBL3663502

 56 61  0  0  0  0  0  0  0  0999 V2000
    7.3469   -2.3137    3.3716 C   0  0  0  0  0
    6.8557   -1.5607    2.1730 C   0  0  0  0  0
    5.9590   -2.1804    1.3785 N   0  0  0  0  0
    5.4818   -1.5040    0.2826 C   0  0  0  0  0
    5.8781   -0.2106   -0.0659 C   0  0  0  0  0
    6.8325    0.3828    0.7838 C   0  0  0  0  0
    7.3247   -0.2861    1.9038 C   0  0  0  0  0
    5.3572    0.5456   -1.2062 C   0  0  0  0  0
    4.0401    0.4823   -1.4697 N   0  0  0  0  0
    3.5998    1.2469   -2.4893 C   0  0  0  0  0
    4.4022    2.1041   -3.2083 C   0  0  0  0  0
    5.7200    2.1371   -2.8248 C   0  0  0  0  0
    6.2196    1.3818   -1.8289 N   0  0  0  0  0
    4.5971   -2.3407   -0.5971 C   0  0  0  0  0
    4.7976   -2.3699   -1.8108 O   0  0  0  0  0
    3.6260   -3.1111   -0.0003 N   0  0  0  0  0
    3.2390   -3.3332    1.3774 C   0  0  0  0  0
    1.7152   -3.1486    1.2758 C   0  0  0  0  0
    1.4071   -3.6498   -0.1543 C   0  0  0  0  0
    2.7909   -4.0948   -0.6586 C   0  0  0  0  0
    3.1848   -5.3973    0.1051 C   0  0  0  0  0
    3.5319   -4.8377    1.5209 C   0  0  0  0  0
    4.3608   -6.0243   -0.5163 N   0  0  0  0  0
    4.7546   -7.2444    0.0569 C   0  0  0  0  0
    3.8982   -7.9474    0.8285 N   0  0  0  0  0
    4.3224   -9.1284    1.3257 C   0  0  0  0  0
    3.4671   -9.8872    2.1173 C   0  0  0  0  0
    3.8724  -11.1020    2.6746 C   0  0  0  0  0
    5.1593  -11.5671    2.4402 C   0  0  0  0  0
    6.0224  -10.8232    1.6349 C   0  0  0  0  0
    5.6243   -9.6188    1.0642 C   0  0  0  0  0
    6.4764   -8.9432    0.2756 N   0  0  0  0  0
    6.0107   -7.7755   -0.2329 C   0  0  0  0  0
    6.8277   -3.2730    3.4665 H   0  0  0  0  0
    7.1612   -1.7366    4.2828 H   0  0  0  0  0
    8.4192   -2.5105    3.2806 H   0  0  0  0  0
    7.1953    1.3884    0.5718 H   0  0  0  0  0
    8.0571    0.1906    2.5479 H   0  0  0  0  0
    2.5436    1.1474   -2.7206 H   0  0  0  0  0
    4.0204    2.7086   -4.0177 H   0  0  0  0  0
    6.4343    2.7909   -3.3178 H   0  0  0  0  0
    3.7046   -2.7020    2.1329 H   0  0  0  0  0
    1.1669   -3.7048    2.0429 H   0  0  0  0  0
    1.4473   -2.0892    1.3610 H   0  0  0  0  0
    1.0250   -2.8173   -0.7560 H   0  0  0  0  0
    0.6640   -4.4527   -0.1654 H   0  0  0  0  0
    2.8958   -4.1383   -1.7446 H   0  0  0  0  0
    2.3376   -6.0939    0.1236 H   0  0  0  0  0
    4.5888   -4.9927    1.7703 H   0  0  0  0  0
    2.9271   -5.3088    2.3028 H   0  0  0  0  0
    5.1369   -5.3647   -0.5563 H   0  0  0  0  0
    2.4598   -9.5217    2.3019 H   0  0  0  0  0
    3.1840  -11.6766    3.2893 H   0  0  0  0  0
    5.4929  -12.5063    2.8744 H   0  0  0  0  0
    7.0290  -11.1874    1.4436 H   0  0  0  0  0
    6.6980   -7.2518   -0.8869 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 14  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
 12 41  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 20  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 48  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 33  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 31  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 28 29  2  0  0  0
 28 53  1  0  0  0
 29 30  1  0  0  0
 29 54  1  0  0  0
 30 31  2  0  0  0
 30 55  1  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 33 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3663502

>  <PubChem CID>
90411872

>  <Formula>
C25H23N7O

>  <Molecular Weight>
437.507000

>  <IUPAC Name>
(6-methyl-3-pyrimidin-2-ylpyridin-2-yl)-[3-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NC(=C(C=C1)C2=NC=CC=N2)C(=O)N3C4CCC3C(C4)NC5=NC6=CC=CC=C6N=C5

>  <Isomeric SMILES>
CC1=NC(=C(C=C1)C2=NC=CC=N2)C(=O)N3C4CCC3C(C4)NC5=NC6=CC=CC=C6N=C5

>  <InChI Std. ID>
InChI=1S/C25H23N7O/c1-15-7-9-17(24-26-11-4-12-27-24)23(29-15)25(33)32-16-8-10-21(32)20(13-16)31-22-14-28-18-5-2-3-6-19(18)30-22/h2-7,9,11-12,14,16,20-21H,8,10,13H2,1H3,(H,30,31)

>  <InChI Key>
BOIVPFOYSUFNKD-UHFFFAOYSA-N

