
 CHEMBL3644417

 48 51  0  0  0  0  0  0  0  0999 V2000
    1.7277    0.1074    0.6473 C   0  0  0  0  0
    2.9350   -0.1644   -0.2496 C   0  0  0  0  0
    2.4994   -0.9523   -1.4791 C   0  0  0  0  0
    2.0193   -0.2524   -2.6005 C   0  0  0  0  0
    1.5904   -0.9244   -3.7398 C   0  0  0  0  0
    1.6336   -2.3153   -3.7833 C   0  0  0  0  0
    2.1149   -3.0576   -2.6918 C   0  0  0  0  0
    2.5111   -2.3678   -1.5213 C   0  0  0  0  0
    2.9592   -3.2187   -0.3586 C   0  0  0  0  0
    2.0801   -4.4619   -0.2620 C   0  0  0  0  0
    1.9869   -5.2250   -1.5082 N   0  0  0  0  0
    2.1694   -4.5565   -2.7212 C   0  0  0  0  0
    2.4907   -5.1516   -3.8849 C   0  0  0  0  0
    2.7330   -6.6048   -4.0755 C   0  0  0  0  0
    2.1335   -7.5940   -3.5148 N   0  0  0  0  0
    1.0406   -7.2519   -2.6102 C   0  0  0  0  0
    1.5406   -6.5453   -1.3619 C   0  0  0  0  0
    1.4356   -7.0887   -0.2583 O   0  0  0  0  0
    3.7393   -6.9258   -5.1006 C   0  0  0  0  0
    4.3873   -5.9864   -5.8188 N   0  0  0  0  0
    5.1737   -6.6848   -6.6573 N   0  0  0  0  0
    5.0692   -8.0328   -6.5104 C   0  0  0  0  0
    4.1507   -8.2266   -5.5079 C   0  0  0  0  0
    6.0038   -5.9783   -7.6031 C   0  0  0  0  0
    3.4972    1.1128   -0.5913 O   0  0  0  0  0
    4.8341    1.0196   -1.0696 C   0  0  0  0  0
    2.0369    0.6543    1.5448 H   0  0  0  0  0
    1.2332   -0.8185    0.9586 H   0  0  0  0  0
    0.9877    0.7366    0.1385 H   0  0  0  0  0
    3.6871   -0.7165    0.3244 H   0  0  0  0  0
    1.9757    0.8358   -2.5844 H   0  0  0  0  0
    1.2205   -0.3625   -4.5943 H   0  0  0  0  0
    1.2726   -2.8070   -4.6836 H   0  0  0  0  0
    4.0097   -3.4960   -0.5090 H   0  0  0  0  0
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    1.0550   -4.1876    0.0216 H   0  0  0  0  0
    2.6999   -4.5561   -4.7686 H   0  0  0  0  0
    0.5547   -8.1834   -2.2957 H   0  0  0  0  0
    0.2623   -6.6561   -3.1028 H   0  0  0  0  0
    5.6345   -8.7278   -7.1154 H   0  0  0  0  0
    3.7992   -9.1715   -5.1157 H   0  0  0  0  0
    6.5335   -6.6980   -8.2318 H   0  0  0  0  0
    6.7194   -5.3696   -7.0450 H   0  0  0  0  0
    5.3609   -5.3467   -8.2216 H   0  0  0  0  0
    5.1981    2.0333   -1.2586 H   0  0  0  0  0
    4.8780    0.4586   -2.0073 H   0  0  0  0  0
    5.4811    0.5535   -0.3206 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
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  2 25  1  0  0  0
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  3  4  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3644417

>  <PubChem CID>
89980374

>  <Formula>
C20H22N4O2

>  <Molecular Weight>
350.422000

>  <IUPAC Name>
9-(1-methoxyethyl)-2-(1-methylpyrazol-3-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C1=CC=CC2=C1CCN3C2=CC(=NCC3=O)C4=NN(C=C4)C)OC

>  <Isomeric SMILES>
CC(C1=CC=CC2=C1CCN3C2=CC(=NCC3=O)C4=NN(C=C4)C)OC

>  <InChI Std. ID>
InChI=1S/C20H22N4O2/c1-13(26-3)14-5-4-6-16-15(14)7-10-24-19(16)11-18(21-12-20(24)25)17-8-9-23(2)22-17/h4-6,8-9,11,13H,7,10,12H2,1-3H3

>  <InChI Key>
AXDXFTQUQRRHCN-UHFFFAOYSA-N

