
 CHEMBL1837038

 54 58  0  0  0  0  0  0  0  0999 V2000
    0.7586    0.4053    0.6619 C   0  0  0  0  0
    2.1694    0.5879    0.8136 O   0  0  0  0  0
    2.8549    1.0704   -0.2573 C   0  0  0  0  0
    2.3342    1.3652   -1.3255 O   0  0  0  0  0
    4.2110    1.1860    0.0082 N   0  0  0  0  0
    4.7453    0.7415    1.2867 C   0  0  0  0  0
    6.1754    1.1294    1.5954 C   0  0  0  0  0
    7.2689    0.6702    0.8307 C   0  0  0  0  0
    8.5835    0.9309    1.2427 C   0  0  0  0  0
    8.8192    1.6533    2.4139 C   0  0  0  0  0
    7.7473    2.1175    3.1694 C   0  0  0  0  0
    6.4368    1.8590    2.7694 C   0  0  0  0  0
    8.0392    3.0046    4.6135 Cl  0  0  0  0  0
    7.0379    0.0128   -0.4031 N   0  0  0  0  0
    6.0537    0.3573   -1.3097 C   0  0  0  0  0
    6.1712   -0.3830   -2.3892 N   0  0  0  0  0
    7.2024   -1.2542   -2.1901 N   0  0  0  0  0
    7.7015   -1.0558   -0.9854 C   0  0  0  0  0
    8.6809   -1.9706   -0.3007 C   0  0  0  0  0
    8.2467   -3.4384   -0.3957 C   0  0  0  0  0
    8.4753   -4.0627   -1.7743 C   0  0  0  0  0
    9.8557   -3.8473   -2.2305 N   0  0  0  0  0
   10.2966   -2.4403   -2.2144 C   0  0  0  0  0
   10.1029   -1.8163   -0.8354 C   0  0  0  0  0
   10.2042   -4.4675   -3.4570 C   0  0  0  0  0
    9.6352   -5.6751   -3.8727 C   0  0  0  0  0
   10.0012   -6.2508   -5.0927 C   0  0  0  0  0
   10.9557   -5.6307   -5.8786 C   0  0  0  0  0
   11.5065   -4.4626   -5.4017 C   0  0  0  0  0
   11.1558   -3.8874   -4.2285 N   0  0  0  0  0
    5.1086    1.4841   -1.0985 C   0  0  0  0  0
    0.5449   -0.6669    0.6990 H   0  0  0  0  0
    0.3513    0.8254   -0.2612 H   0  0  0  0  0
    0.2650    0.8859    1.5112 H   0  0  0  0  0
    4.0873    1.1166    2.0801 H   0  0  0  0  0
    4.6654   -0.3537    1.3207 H   0  0  0  0  0
    9.4414    0.6349    0.6457 H   0  0  0  0  0
    9.8406    1.8643    2.7225 H   0  0  0  0  0
    5.6144    2.2128    3.3891 H   0  0  0  0  0
    8.6938   -1.7282    0.7682 H   0  0  0  0  0
    7.1918   -3.5497   -0.1148 H   0  0  0  0  0
    8.8259   -4.0138    0.3398 H   0  0  0  0  0
    8.2661   -5.1305   -1.6473 H   0  0  0  0  0
    7.7600   -3.6749   -2.5080 H   0  0  0  0  0
   11.3696   -2.3595   -2.4323 H   0  0  0  0  0
    9.7558   -1.8585   -2.9718 H   0  0  0  0  0
   10.7913   -2.3060   -0.1332 H   0  0  0  0  0
   10.3968   -0.7615   -0.8775 H   0  0  0  0  0
    8.9018   -6.1977   -3.2731 H   0  0  0  0  0
    9.5398   -7.1789   -5.4168 H   0  0  0  0  0
   11.2659   -6.0469   -6.8289 H   0  0  0  0  0
   12.2699   -3.9301   -5.9608 H   0  0  0  0  0
    5.6471    2.4096   -0.8636 H   0  0  0  0  0
    4.5527    1.6729   -2.0231 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8 14  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 39  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 15 31  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
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 24 47  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
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 26 27  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1837038

>  <PubChem CID>
56672570

>  <Formula>
C22H23ClN6O2

>  <Molecular Weight>
438.916000

>  <IUPAC Name>
methyl 8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC(=O)N1CC2=C(C=CC(=C2)Cl)N3C(=NN=C3C4CCN(CC4)C5=CC=CC=N5)C1

>  <Isomeric SMILES>
COC(=O)N1CC2=C(C=CC(=C2)Cl)N3C(=NN=C3C4CCN(CC4)C5=CC=CC=N5)C1

>  <InChI Std. ID>
InChI=1S/C22H23ClN6O2/c1-31-22(30)28-13-16-12-17(23)5-6-18(16)29-20(14-28)25-26-21(29)15-7-10-27(11-8-15)19-4-2-3-9-24-19/h2-6,9,12,15H,7-8,10-11,13-14H2,1H3

>  <InChI Key>
BKJSIODGIVFGTL-UHFFFAOYSA-N

