
 CHEMBL3702393

 51 55  0  0  0  0  0  0  0  0999 V2000
    1.4030    0.9522   -3.6252 C   0  0  0  0  0
    2.5905    1.9090   -3.5371 C   0  0  0  0  0
    3.3180    2.0084   -4.8797 C   0  0  0  0  0
    2.1651    3.2112   -3.0329 N   0  0  0  0  0
    2.2062    3.6300   -1.7338 C   0  0  0  0  0
    1.6717    4.9059   -1.7005 C   0  0  0  0  0
    1.3299    5.1445   -3.0553 C   0  0  0  0  0
    1.6301    4.1265   -3.8631 N   0  0  0  0  0
    1.4980    5.7378   -0.5173 C   0  0  0  0  0
    1.7474    5.2132    0.6260 N   0  0  0  0  0
    1.5738    6.1060    1.7684 C   0  0  0  0  0
    0.1067    6.4707    1.9566 C   0  0  0  0  0
   -0.5102    6.0526    2.9410 O   0  0  0  0  0
   -0.4515    7.3738    1.0405 N   0  0  0  0  0
   -1.7133    7.9984    1.4307 C   0  0  0  0  0
   -1.5919    9.5180    1.4130 C   0  0  0  0  0
   -1.1590   10.0039    0.0441 C   0  0  0  0  0
   -0.4088    9.0939   -0.7554 C   0  0  0  0  0
    0.1140    7.7996   -0.1650 C   0  0  0  0  0
    1.0754    7.1249   -0.8243 C   0  0  0  0  0
   -0.2030    9.4212   -2.1090 C   0  0  0  0  0
   -0.6240   10.6368   -2.6377 C   0  0  0  0  0
   -1.2494   11.5706   -1.8213 C   0  0  0  0  0
   -1.5157   11.2840   -0.4716 C   0  0  0  0  0
   -2.1132   12.3146    0.3311 N   0  0  0  0  0
   -2.6280   13.5287   -0.0950 C   0  0  0  0  0
   -3.0540   14.2145    1.0169 C   0  0  0  0  0
   -2.7607   13.3595    2.0827 C   0  0  0  0  0
   -2.1867   12.2263    1.6834 N   0  0  0  0  0
    0.9186    0.8396   -2.6489 H   0  0  0  0  0
    1.7266   -0.0401   -3.9563 H   0  0  0  0  0
    0.6465    1.3162   -4.3292 H   0  0  0  0  0
    3.3016    1.5165   -2.7992 H   0  0  0  0  0
    2.6492    2.3488   -5.6783 H   0  0  0  0  0
    3.7181    1.0326   -5.1748 H   0  0  0  0  0
    4.1544    2.7135   -4.8216 H   0  0  0  0  0
    2.5896    3.0010   -0.9416 H   0  0  0  0  0
    0.8642    6.0167   -3.4942 H   0  0  0  0  0
    2.1920    7.0089    1.6968 H   0  0  0  0  0
    1.9075    5.5787    2.6695 H   0  0  0  0  0
   -2.0318    7.6832    2.4298 H   0  0  0  0  0
   -2.4836    7.6531    0.7282 H   0  0  0  0  0
   -0.8678    9.8558    2.1633 H   0  0  0  0  0
   -2.5885    9.8925    1.6644 H   0  0  0  0  0
    1.5554    7.5294   -1.7065 H   0  0  0  0  0
    0.2771    8.7348   -2.8003 H   0  0  0  0  0
   -0.4429   10.8645   -3.6859 H   0  0  0  0  0
   -1.5050   12.5217   -2.2778 H   0  0  0  0  0
   -2.6692   13.8069   -1.1358 H   0  0  0  0  0
   -3.5131   15.1922    1.0468 H   0  0  0  0  0
   -2.9378   13.5130    3.1397 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  9 10  2  0  0  0
  9 20  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
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 17 24  1  0  0  0
 17 18  2  0  0  0
 18 21  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
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 21 22  2  0  0  0
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 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 29  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
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 28 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3702393

>  <PubChem CID>
73335440

>  <Formula>
C22H22N6O

>  <Molecular Weight>
386.459000

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

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)N1C=C(C=N1)C2=NCC(=O)N3CCC4=C(C3=C2)C=CC=C4N5C=CC=N5

>  <Isomeric SMILES>
CC(C)N1C=C(C=N1)C2=NCC(=O)N3CCC4=C(C3=C2)C=CC=C4N5C=CC=N5

>  <InChI Std. ID>
InChI=1S/C22H22N6O/c1-15(2)28-14-16(12-25-28)19-11-21-17-5-3-6-20(27-9-4-8-24-27)18(17)7-10-26(21)22(29)13-23-19/h3-6,8-9,11-12,14-15H,7,10,13H2,1-2H3

>  <InChI Key>
BQUBBDZDEOJEQD-UHFFFAOYSA-N

