
 CHEMBL198488

 72 77  0  0  0  0  0  0  0  0999 V2000
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    2.5769    1.8910    0.4733 N   0  0  0  0  0
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    4.2421   -1.9341   -3.5579 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL198488

>  <PubChem CID>
44404260

>  <Formula>
C31H33N7O

>  <Molecular Weight>
519.653000

>  <IUPAC Name>
4-[5-ethyl-4-[8-(4-propan-2-ylpiperazin-1-yl)-2,3-dihydropyrrolo[3,2-g]isoquinoline-1-carbonyl]pyrazol-1-yl]benzonitrile

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1=C(C=NN1C2=CC=C(C=C2)C#N)C(=O)N3CCC4=C3C=C5C(=C4)C=CN=C5N6CCN(CC6)C(C)C

>  <Isomeric SMILES>
CCC1=C(C=NN1C2=CC=C(C=C2)C#N)C(=O)N3CCC4=C3C=C5C(=C4)C=CN=C5N6CCN(CC6)C(C)C

>  <InChI Std. ID>
InChI=1S/C31H33N7O/c1-4-28-27(20-34-38(28)25-7-5-22(19-32)6-8-25)31(39)37-12-10-24-17-23-9-11-33-30(26(23)18-29(24)37)36-15-13-35(14-16-36)21(2)3/h5-9,11,17-18,20-21H,4,10,12-16H2,1-3H3

>  <InChI Key>
AMELELHWAJMSSS-UHFFFAOYSA-N

