
 CHEMBL452353

 80 84  0  0  0  0  0  0  0  0999 V2000
   -0.9822    1.5723   -1.3986 C   0  0  0  0  0
    0.0602    0.8373   -0.7670 O   0  0  0  0  0
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    1.0126   -3.1262    1.2231 H   0  0  0  0  0
    4.8990   -1.7953    0.5090 H   0  0  0  0  0
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    4.6506   -7.9504    1.3381 H   0  0  0  0  0
    4.2073   -7.7642   -1.1574 H   0  0  0  0  0
    3.0093   -7.0006   -0.1163 H   0  0  0  0  0
    5.2434   -5.6027   -1.6596 H   0  0  0  0  0
    3.5084   -5.5432   -1.9779 H   0  0  0  0  0
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    8.3973   -8.0168   -1.2600 H   0  0  0  0  0
    8.3100  -10.5297   -1.2270 H   0  0  0  0  0
    8.8090  -10.5280    0.4566 H   0  0  0  0  0
   10.4484   -9.4387   -1.8978 H   0  0  0  0  0
   10.6801  -10.9995   -1.1289 H   0  0  0  0  0
   11.2106   -9.8674    1.0482 H   0  0  0  0  0
   11.0191   -8.2962    0.2825 H   0  0  0  0  0
   17.8659  -11.8350    0.6081 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL452353

>  <PubChem CID>
44582815

>  <Formula>
C32H36ClN5O6

>  <Molecular Weight>
622.119000

>  <IUPAC Name>
2-[4-[5-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)pentanoylamino]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=CC(=C(C=C1C(=O)OCCN2CCC(CC2)NC(=O)CCCCN3C(=O)C4=C5C(=C(C=C4)N)C=CC=C5C3=O)Cl)N

>  <Isomeric SMILES>
COC1=CC(=C(C=C1C(=O)OCCN2CCC(CC2)NC(=O)CCCCN3C(=O)C4=C5C(=C(C=C4)N)C=CC=C5C3=O)Cl)N

>  <InChI Std. ID>
InChI=1S/C32H36ClN5O6/c1-43-27-18-26(35)24(33)17-23(27)32(42)44-16-15-37-13-10-19(11-14-37)36-28(39)7-2-3-12-38-30(40)21-6-4-5-20-25(34)9-8-22(29(20)21)31(38)41/h4-6,8-9,17-19H,2-3,7,10-16,34-35H2,1H3,(H,36,39)

>  <InChI Key>
CJQFLHKXINHNKQ-UHFFFAOYSA-N

