
 CHEMBL3663499

 54 59  0  0  0  0  0  0  0  0999 V2000
    0.4210   -2.4867    6.5004 C   0  0  0  0  0
   -0.3940   -2.3904    5.2462 C   0  0  0  0  0
    0.0752   -3.0292    4.1502 N   0  0  0  0  0
   -0.6866   -3.0170    3.0131 C   0  0  0  0  0
   -1.9257   -2.3872    2.9609 C   0  0  0  0  0
   -2.3523   -1.6618    4.0822 C   0  0  0  0  0
   -1.5813   -1.6705    5.2401 C   0  0  0  0  0
   -2.7976   -2.5181    1.8605 N   0  0  0  0  0
   -3.8345   -1.6450    1.6718 N   0  0  0  0  0
   -4.4844   -2.1951    0.6452 C   0  0  0  0  0
   -3.8977   -3.4167    0.3130 C   0  0  0  0  0
   -2.8559   -3.6554    1.1124 N   0  0  0  0  0
    0.0413   -3.4471    1.7689 C   0  0  0  0  0
   -0.1718   -2.8439    0.7169 O   0  0  0  0  0
    1.0193   -4.4135    1.8498 N   0  0  0  0  0
    1.3620   -5.3949    2.8582 C   0  0  0  0  0
    0.8067   -6.6707    2.2053 C   0  0  0  0  0
    1.0548   -6.4101    0.7018 C   0  0  0  0  0
    1.6787   -5.0017    0.6990 C   0  0  0  0  0
    3.1386   -5.0993    1.2234 C   0  0  0  0  0
    2.9008   -5.4258    2.7329 C   0  0  0  0  0
    3.8365   -3.8034    1.1436 N   0  0  0  0  0
    4.1385   -3.3620   -0.1587 C   0  0  0  0  0
    4.0306   -4.1883   -1.2198 N   0  0  0  0  0
    4.2993   -3.6722   -2.4401 C   0  0  0  0  0
    4.1680   -4.4691   -3.5726 C   0  0  0  0  0
    4.4044   -3.9652   -4.8543 C   0  0  0  0  0
    4.7827   -2.6383   -5.0110 C   0  0  0  0  0
    4.9325   -1.8307   -3.8841 C   0  0  0  0  0
    4.7039   -2.3233   -2.6053 C   0  0  0  0  0
    4.8661   -1.5099   -1.5507 N   0  0  0  0  0
    4.5864   -2.0535   -0.3430 C   0  0  0  0  0
    1.3252   -3.0805    6.3318 H   0  0  0  0  0
   -0.1624   -2.9739    7.2884 H   0  0  0  0  0
    0.7213   -1.4903    6.8372 H   0  0  0  0  0
   -3.3028   -1.1309    4.0815 H   0  0  0  0  0
   -1.9213   -1.1448    6.1269 H   0  0  0  0  0
   -5.3450   -1.6988    0.2184 H   0  0  0  0  0
   -4.1811   -4.1372   -0.4410 H   0  0  0  0  0
    0.9910   -5.2276    3.8678 H   0  0  0  0  0
    1.2965   -7.5825    2.5606 H   0  0  0  0  0
   -0.2697   -6.7621    2.3911 H   0  0  0  0  0
    0.0974   -6.4131    0.1686 H   0  0  0  0  0
    1.7052   -7.1642    0.2483 H   0  0  0  0  0
    1.5336   -4.4558   -0.2350 H   0  0  0  0  0
    3.7244   -5.8918    0.7423 H   0  0  0  0  0
    3.3546   -4.6696    3.3850 H   0  0  0  0  0
    3.3166   -6.4009    3.0090 H   0  0  0  0  0
    3.2601   -3.0889    1.5918 H   0  0  0  0  0
    3.8661   -5.5066   -3.4522 H   0  0  0  0  0
    4.2866   -4.6071   -5.7236 H   0  0  0  0  0
    4.9610   -2.2286   -6.0018 H   0  0  0  0  0
    5.2283   -0.7907   -4.0010 H   0  0  0  0  0
    4.7175   -1.3872    0.5029 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  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 13  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 39  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 41  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
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 23 32  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 27 28  2  0  0  0
 27 51  1  0  0  0
 28 29  1  0  0  0
 28 52  1  0  0  0
 29 30  2  0  0  0
 29 53  1  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3663499

>  <PubChem CID>
90412570

>  <Formula>
C23H22N8O

>  <Molecular Weight>
426.484000

>  <IUPAC Name>
[6-methyl-3-(triazol-2-yl)pyridin-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)N2N=CC=N2)C(=O)N3C4CCC3C(C4)NC5=NC6=CC=CC=C6N=C5

>  <Isomeric SMILES>
CC1=NC(=C(C=C1)N2N=CC=N2)C(=O)N3C4CCC3C(C4)NC5=NC6=CC=CC=C6N=C5

>  <InChI Std. ID>
InChI=1S/C23H22N8O/c1-14-6-8-20(31-25-10-11-26-31)22(27-14)23(32)30-15-7-9-19(30)18(12-15)29-21-13-24-16-4-2-3-5-17(16)28-21/h2-6,8,10-11,13,15,18-19H,7,9,12H2,1H3,(H,28,29)

>  <InChI Key>
CSASZLQIJMDWMO-UHFFFAOYSA-N

