
 CHEMBL3984336

 49 51  0  0  0  0  0  0  0  0999 V2000
    2.2049    0.6546   -2.5636 C   0  0  0  0  0
    3.6032    0.7951   -2.3315 O   0  0  0  0  0
    3.9919    1.8486   -1.5466 C   0  0  0  0  0
    5.2154    1.7572   -0.8553 C   0  0  0  0  0
    5.6836    2.8636   -0.1198 C   0  0  0  0  0
    4.9211    4.0386   -0.0474 C   0  0  0  0  0
    5.4319    5.1914    0.7793 C   0  0  0  0  0
    6.9409    5.2848    0.7642 C   0  0  0  0  0
    7.6546    4.1229    0.7010 N   0  0  0  0  0
    6.9611    2.8036    0.6788 C   0  0  0  0  0
    9.0022    4.1297    0.7378 C   0  0  0  0  0
    9.7148    5.3150    0.7406 C   0  0  0  0  0
    9.0345    6.5297    0.7750 C   0  0  0  0  0
    9.7436    7.7410    0.7595 C   0  0  0  0  0
    9.0928    8.9807    0.8109 C   0  0  0  0  0
    7.7040    9.0050    0.9568 C   0  0  0  0  0
    6.9920    7.7941    0.9481 C   0  0  0  0  0
    7.6290    6.5336    0.8312 C   0  0  0  0  0
    7.0447   10.2036    1.0375 O   0  0  0  0  0
    6.0036   10.2548    2.0122 C   0  0  0  0  0
    9.9585   10.0389    0.7433 O   0  0  0  0  0
    9.4257   11.3155    0.4184 C   0  0  0  0  0
    3.6989    4.1151   -0.7145 C   0  0  0  0  0
    3.2482    3.0342   -1.4707 C   0  0  0  0  0
    6.0666    0.6804   -0.8475 O   0  0  0  0  0
    5.4926   -0.6121   -1.0124 C   0  0  0  0  0
    7.2311    4.0816    4.1219 Cl  0  0  0  0  0
    2.0338   -0.3487   -2.9651 H   0  0  0  0  0
    1.8611    1.3750   -3.3122 H   0  0  0  0  0
    1.6307    0.7445   -1.6348 H   0  0  0  0  0
    5.0729    5.0960    1.8090 H   0  0  0  0  0
    4.9979    6.1005    0.3519 H   0  0  0  0  0
    6.7554    2.4971    1.7048 H   0  0  0  0  0
    7.6639    2.0936    0.2297 H   0  0  0  0  0
    9.5077    3.1691    0.7635 H   0  0  0  0  0
   10.8020    5.2817    0.7471 H   0  0  0  0  0
   10.8320    7.7382    0.6970 H   0  0  0  0  0
    5.9116    7.8402    1.0305 H   0  0  0  0  0
    5.7740   11.3087    2.1973 H   0  0  0  0  0
    6.3117    9.8032    2.9614 H   0  0  0  0  0
    5.0916    9.7840    1.6321 H   0  0  0  0  0
    8.7717   11.2742   -0.4591 H   0  0  0  0  0
   10.2664   11.9685    0.1634 H   0  0  0  0  0
    8.9227   11.7582    1.2832 H   0  0  0  0  0
    3.0936    5.0183   -0.6653 H   0  0  0  0  0
    2.3139    3.1537   -2.0110 H   0  0  0  0  0
    5.3608   -0.8419   -2.0737 H   0  0  0  0  0
    4.5588   -0.7251   -0.4517 H   0  0  0  0  0
    6.2048   -1.3405   -0.6120 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
  3 24  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6 23  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8  9  2  0  0  0
  8 18  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 12  2  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 21  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 38  1  0  0  0
 19 20  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 23 24  2  0  0  0
 23 45  1  0  0  0
 24 46  1  0  0  0
 25 26  1  0  0  0
 26 47  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
M  CHG  2   9   1  27  -1
M  END

>  <Chemical Name>
CHEMBL3984336

>  <PubChem CID>
134157567

>  <Formula>
C21H22ClNO4

>  <Molecular Weight>
387.860000

>  <IUPAC Name>
2,3,9,10-tetramethoxy-8,13-dihydroisoquinolino[3,2-a]isoquinolin-7-ium;chloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=C(C2=C(CC3=[N+](C2)C=CC4=CC(=C(C=C34)OC)OC)C=C1)OC.[Cl-]

>  <Isomeric SMILES>
COC1=C(C2=C(CC3=[N+](C2)C=CC4=CC(=C(C=C34)OC)OC)C=C1)OC.[Cl-]

>  <InChI Std. ID>
InChI=1S/C21H22NO4.ClH/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4;/h5-8,10-11H,9,12H2,1-4H3;1H/q+1;/p-1

>  <InChI Key>
ALPQENNVMFPSDX-UHFFFAOYSA-M

