
 CHEMBL43345

 37 40  0  0  0  0  0  0  0  0999 V2000
    0.0295   -2.0878   -1.0260 C   0  0  0  0  0
   -1.4293   -1.7971   -1.3720 C   0  0  0  0  0
   -2.0408   -0.6290   -0.6379 C   0  0  0  0  0
   -3.3307   -0.2121   -1.0123 C   0  0  0  0  0
   -3.9735    0.7870   -0.2965 C   0  0  0  0  0
   -3.3759    1.3441    0.8254 C   0  0  0  0  0
   -2.0982    0.9604    1.2029 C   0  0  0  0  0
   -1.4013   -0.0125    0.4593 C   0  0  0  0  0
    0.0205   -0.3862    0.8670 C   0  0  0  0  0
    0.3042   -1.8621    0.4710 C   0  0  0  0  0
    1.6577   -2.2650    0.8818 N   0  0  0  0  0
    2.7040   -1.4759    0.2327 C   0  0  0  0  0
    2.4096    0.0016    0.0984 C   0  0  0  0  0
    3.4411    0.8415   -0.3590 C   0  0  0  0  0
    3.2168    2.2000   -0.5656 C   0  0  0  0  0
    1.9603    2.7361   -0.3141 C   0  0  0  0  0
    0.9265    1.9150    0.1406 C   0  0  0  0  0
    1.1243    0.5371    0.3380 C   0  0  0  0  0
   -4.0461    2.2548    1.5892 O   0  0  0  0  0
   -5.1943    1.2259   -0.7204 O   0  0  0  0  0
    0.6652   -1.4445   -1.6462 H   0  0  0  0  0
    0.2673   -3.1200   -1.3116 H   0  0  0  0  0
   -1.5110   -1.6368   -2.4541 H   0  0  0  0  0
   -2.0255   -2.6863   -1.1288 H   0  0  0  0  0
   -3.8319   -0.6652   -1.8638 H   0  0  0  0  0
   -1.6423    1.4158    2.0789 H   0  0  0  0  0
    0.0762   -0.3310    1.9649 H   0  0  0  0  0
   -0.3896   -2.5026    1.0339 H   0  0  0  0  0
    1.8081   -3.2496    0.6709 H   0  0  0  0  0
    2.8948   -1.8814   -0.7687 H   0  0  0  0  0
    3.6235   -1.6023    0.8161 H   0  0  0  0  0
    4.4278    0.4320   -0.5644 H   0  0  0  0  0
    4.0197    2.8381   -0.9237 H   0  0  0  0  0
    1.7781    3.7958   -0.4724 H   0  0  0  0  0
   -0.0377    2.3782    0.3271 H   0  0  0  0  0
   -4.9788    1.9706    1.5848 H   0  0  0  0  0
   -5.1910    2.1908   -0.5796 H   0  0  0  0  0
  1  2  1  0  0  0
  1 10  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  5 20  1  0  0  0
  6  7  1  0  0  0
  6 19  1  0  0  0
  7  8  2  0  0  0
  7 26  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
  9 27  1  0  0  0
 10 11  1  0  0  0
 10 28  1  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 15 16  2  0  0  0
 15 33  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 17 18  2  0  0  0
 17 35  1  0  0  0
 19 36  1  0  0  0
 20 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL43345

>  <PubChem CID>
14708665

>  <Formula>
C17H17NO2

>  <Molecular Weight>
267.328000

>  <IUPAC Name>
(6aR,12bR)-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CC2=CC(=C(C=C2C3C1NCC4=CC=CC=C34)O)O

>  <Isomeric SMILES>
C1CC2=CC(=C(C=C2[C@H]3[C@@H]1NCC4=CC=CC=C34)O)O

>  <InChI Std. ID>
InChI=1S/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2/t14-,17+/m1/s1

>  <InChI Key>
BGOQGUHWXBGXJW-PBHICJAKSA-N

