
 CHEMBL3976659

 51 54  0  0  0  0  0  0  0  0999 V2000
    2.9837    3.8995   -2.3760 C   0  0  0  0  0
    3.9766    3.0118   -1.6455 C   0  0  0  0  0
    4.8481    3.8173   -0.6843 C   0  0  0  0  0
    5.7792    2.9232   -0.0753 O   0  0  0  0  0
    6.8611    3.4677    0.5732 C   0  0  0  0  0
    7.9661    2.5935    0.7218 C   0  0  0  0  0
    7.8717    1.1781    0.1807 C   0  0  0  0  0
    9.1420    0.4601    0.0198 N   0  0  0  0  0
    9.8793    0.8370   -1.1881 C   0  0  0  0  0
   11.0499   -0.1324   -1.4232 C   0  0  0  0  0
   11.8102   -0.4960   -0.1682 C   0  0  0  0  0
   13.0156   -1.2152   -0.2688 C   0  0  0  0  0
   13.6999   -1.6057    0.8819 C   0  0  0  0  0
   13.1859   -1.2461    2.1300 C   0  0  0  0  0
   11.9899   -0.5512    2.2505 C   0  0  0  0  0
   11.2806   -0.1800    1.0993 C   0  0  0  0  0
    9.9766    0.5972    1.2261 C   0  0  0  0  0
   10.2842    2.0673    1.5946 C   0  0  0  0  0
    9.1146    3.0130    1.4332 C   0  0  0  0  0
    9.1633    4.3232    1.9349 C   0  0  0  0  0
    8.0774    5.1852    1.7861 C   0  0  0  0  0
    6.9285    4.7554    1.1233 C   0  0  0  0  0
    5.8693    5.6184    1.0509 O   0  0  0  0  0
   10.6893    5.0099    2.8388 Br  0  0  0  0  0
   13.8521   -1.5912    3.2745 O   0  0  0  0  0
   14.8743   -2.3141    0.9124 O   0  0  0  0  0
   15.1315   -3.1198   -0.2336 C   0  0  0  0  0
    2.3481    3.2995   -3.0343 H   0  0  0  0  0
    3.5028    4.6425   -2.9901 H   0  0  0  0  0
    2.3371    4.4304   -1.6700 H   0  0  0  0  0
    4.6099    2.4845   -2.3689 H   0  0  0  0  0
    3.4406    2.2337   -1.0884 H   0  0  0  0  0
    4.1997    4.2551    0.0819 H   0  0  0  0  0
    5.3725    4.5998   -1.2456 H   0  0  0  0  0
    7.2462    0.6048    0.8780 H   0  0  0  0  0
    7.3424    1.1687   -0.7801 H   0  0  0  0  0
   10.2525    1.8669   -1.1356 H   0  0  0  0  0
    9.2267    0.7884   -2.0687 H   0  0  0  0  0
   11.7366    0.3147   -2.1522 H   0  0  0  0  0
   10.6605   -1.0626   -1.8568 H   0  0  0  0  0
   13.3973   -1.4540   -1.2564 H   0  0  0  0  0
   11.6152   -0.3074    3.2408 H   0  0  0  0  0
    9.4112    0.1402    2.0514 H   0  0  0  0  0
   11.1093    2.4487    0.9778 H   0  0  0  0  0
   10.6201    2.0842    2.6391 H   0  0  0  0  0
    8.1321    6.1896    2.1958 H   0  0  0  0  0
    6.0583    6.4107    1.5797 H   0  0  0  0  0
   14.6550   -2.0544    2.9657 H   0  0  0  0  0
   15.9695   -3.7814    0.0064 H   0  0  0  0  0
   15.4275   -2.5024   -1.0871 H   0  0  0  0  0
   14.2704   -3.7503   -0.4814 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  5 22  1  0  0  0
  5  6  2  0  0  0
  6 19  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8 17  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
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 11 12  2  0  0  0
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 12 13  1  0  0  0
 12 41  1  0  0  0
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 13 26  1  0  0  0
 14 15  1  0  0  0
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 15 16  2  0  0  0
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 19 20  2  0  0  0
 20 21  1  0  0  0
 20 24  1  0  0  0
 21 22  2  0  0  0
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 22 23  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3976659

>  <PubChem CID>
134151764

>  <Formula>
C21H24BrNO4

>  <Molecular Weight>
434.330000

>  <IUPAC Name>
(13aS)-12-bromo-3-methoxy-9-propoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCOC1=C2CN3CCC4=CC(=C(C=C4C3CC2=C(C=C1O)Br)O)OC

>  <Isomeric SMILES>
CCCOC1=C2CN3CCC4=CC(=C(C=C4[C@@H]3CC2=C(C=C1O)Br)O)OC

>  <InChI Std. ID>
InChI=1S/C21H24BrNO4/c1-3-6-27-21-15-11-23-5-4-12-7-20(26-2)18(24)9-13(12)17(23)8-14(15)16(22)10-19(21)25/h7,9-10,17,24-25H,3-6,8,11H2,1-2H3/t17-/m0/s1

>  <InChI Key>
APIFLWWBMVHSHA-KRWDZBQOSA-N

