
 CHEMBL3925646

 86 91  0  0  0  0  0  0  0  0999 V2000
    9.8902    3.5383   -1.2968 C   0  0  0  0  0
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    7.8096   -3.3007    3.8671 H   0  0  0  0  0
    6.0891   -6.5196    2.9421 H   0  0  0  0  0
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    8.4585   -6.5301    7.1834 H   0  0  0  0  0
    9.1002   -7.0610    5.6290 H   0  0  0  0  0
    7.0683   -4.8224    6.1384 H   0  0  0  0  0
    8.7424   -4.6385    5.6005 H   0  0  0  0  0
    3.5223   -1.7267    1.2340 H   0  0  0  0  0
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    2.3794   -3.8134    1.3171 H   0  0  0  0  0
    3.5558   -5.9610    0.6727 H   0  0  0  0  0
    4.8592   -5.0148   -0.0327 H   0  0  0  0  0
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    3.4546   -5.4687   -1.8663 H   0  0  0  0  0
    2.2379    0.1830   -2.6499 H   0  0  0  0  0
    1.4620   -1.6770   -4.1275 H   0  0  0  0  0
    1.8639   -4.0164   -3.3910 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3925646

>  <PubChem CID>
59176557

>  <Formula>
C34H44N6O2

>  <Molecular Weight>
568.766000

>  <IUPAC Name>
tert-butyl 2-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetate

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)OC(=O)CN1C2=CC=CC=C2C3=C1C(=NC=C3)CN(CCCN4CCNCC4)C5CCCC6=C5N=CC=C6

>  <Isomeric SMILES>
CC(C)(C)OC(=O)CN1C2=CC=CC=C2C3=C1C(=NC=C3)CN(CCCN4CCNCC4)[C@H]5CCCC6=C5N=CC=C6

>  <InChI Std. ID>
InChI=1S/C34H44N6O2/c1-34(2,3)42-31(41)24-40-29-12-5-4-11-26(29)27-14-16-36-28(33(27)40)23-39(20-8-19-38-21-17-35-18-22-38)30-13-6-9-25-10-7-15-37-32(25)30/h4-5,7,10-12,14-16,30,35H,6,8-9,13,17-24H2,1-3H3/t30-/m0/s1

>  <InChI Key>
AQKCUDVGYZOCIQ-PMERELPUSA-N

