
 CHEMBL3982215

 52 55  0  0  0  0  0  0  0  0999 V2000
    2.8348    6.2056   -1.6473 C   0  0  0  0  0
    4.1405    5.9812   -1.1344 O   0  0  0  0  0
    4.4442    4.5879   -1.0592 C   0  0  0  0  0
    5.8762    4.4032   -0.5634 C   0  0  0  0  0
    6.1542    3.0069   -0.4947 O   0  0  0  0  0
    7.3789    2.5909   -0.0374 C   0  0  0  0  0
    8.4573    3.4045    0.3497 C   0  0  0  0  0
    9.6473    2.8418    0.8162 C   0  0  0  0  0
    9.7782    1.4619    0.9101 C   0  0  0  0  0
    8.7176    0.6289    0.5394 C   0  0  0  0  0
    7.5253    1.1847    0.0319 C   0  0  0  0  0
    6.3731    0.2731   -0.3659 C   0  0  0  0  0
    6.7328   -1.1342   -0.6337 N   0  0  0  0  0
    7.3624   -1.3020   -1.9483 C   0  0  0  0  0
    7.8552   -2.7342   -2.2480 C   0  0  0  0  0
    8.0614   -3.6272   -1.0460 C   0  0  0  0  0
    8.4120   -4.9773   -1.2326 C   0  0  0  0  0
    8.5871   -5.8179   -0.1325 C   0  0  0  0  0
    8.4302   -5.2907    1.1514 C   0  0  0  0  0
    8.0836   -3.9620    1.3567 C   0  0  0  0  0
    7.8961   -3.1179    0.2534 C   0  0  0  0  0
    7.5815   -1.6489    0.4560 C   0  0  0  0  0
    8.9008   -0.8650    0.6243 C   0  0  0  0  0
    8.6136   -6.0872    2.2501 O   0  0  0  0  0
    8.9289   -7.1454   -0.1785 O   0  0  0  0  0
    8.7611   -7.7907   -1.4358 C   0  0  0  0  0
    8.3863    4.7691    0.2885 O   0  0  0  0  0
    2.6431    7.2819   -1.6407 H   0  0  0  0  0
    2.0845    5.7126   -1.0221 H   0  0  0  0  0
    2.7641    5.8450   -2.6778 H   0  0  0  0  0
    4.3308    4.1234   -2.0462 H   0  0  0  0  0
    3.7463    4.0910   -0.3745 H   0  0  0  0  0
    5.9634    4.8692    0.4252 H   0  0  0  0  0
    6.5514    4.8981   -1.2711 H   0  0  0  0  0
   10.4876    3.4648    1.1104 H   0  0  0  0  0
   10.7098    1.0346    1.2741 H   0  0  0  0  0
    5.6439    0.2882    0.4551 H   0  0  0  0  0
    5.8545    0.6728   -1.2457 H   0  0  0  0  0
    8.2043   -0.6121   -2.0809 H   0  0  0  0  0
    6.6394   -1.0321   -2.7295 H   0  0  0  0  0
    8.8080   -2.6635   -2.7899 H   0  0  0  0  0
    7.1313   -3.2231   -2.9115 H   0  0  0  0  0
    8.5445   -5.3406   -2.2457 H   0  0  0  0  0
    7.9669   -3.5912    2.3703 H   0  0  0  0  0
    6.9969   -1.5615    1.3839 H   0  0  0  0  0
    9.6276   -1.1553   -0.1475 H   0  0  0  0  0
    9.3466   -1.1201    1.5944 H   0  0  0  0  0
    8.8511   -6.9619    1.8852 H   0  0  0  0  0
    8.9488   -8.8587   -1.2891 H   0  0  0  0  0
    9.4870   -7.4234   -2.1682 H   0  0  0  0  0
    7.7353   -7.6796   -1.8039 H   0  0  0  0  0
    9.2184    5.1507    0.6100 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  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  8  9  2  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 23  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 22  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 25  1  0  0  0
 19 20  1  0  0  0
 19 24  1  0  0  0
 20 21  2  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 26 49  1  0  0  0
 26 50  1  0  0  0
 26 51  1  0  0  0
 27 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3982215

>  <PubChem CID>
134157446

>  <Formula>
C21H25NO5

>  <Molecular Weight>
371.433000

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

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COCCOC1=C(C=CC2=C1CN3CCC4=CC(=C(C=C4C3C2)O)OC)O

>  <Isomeric SMILES>
COCCOC1=C(C=CC2=C1CN3CCC4=CC(=C(C=C4[C@@H]3C2)O)OC)O

>  <InChI Std. ID>
InChI=1S/C21H25NO5/c1-25-7-8-27-21-16-12-22-6-5-14-10-20(26-2)19(24)11-15(14)17(22)9-13(16)3-4-18(21)23/h3-4,10-11,17,23-24H,5-9,12H2,1-2H3/t17-/m0/s1

>  <InChI Key>
ANQRPBNHSKJQGO-KRWDZBQOSA-N

