
 CHEMBL282136

 39 42  0  0  0  0  0  0  0  0999 V2000
    0.8595   -0.1378    0.0216 C   0  0  0  0  0
    2.3570   -0.0853    0.1118 C   0  0  0  0  0
    3.0955    1.0718    0.4397 C   0  0  0  0  0
    2.3807    2.3765    0.7295 C   0  0  0  0  0
    3.2233    3.4686    1.2143 N   0  0  0  0  0
    4.5229    3.5376    0.5359 C   0  0  0  0  0
    4.4108    3.8308   -0.9700 C   0  0  0  0  0
    5.7874    4.0328   -1.5985 C   0  0  0  0  0
    6.8740    3.1363   -1.0562 C   0  0  0  0  0
    8.1317    3.1680   -1.6848 C   0  0  0  0  0
    9.1907    2.4435   -1.1578 C   0  0  0  0  0
    9.0352    1.7279    0.0206 C   0  0  0  0  0
    7.8001    1.6681    0.6482 C   0  0  0  0  0
    6.6944    2.3512    0.1035 C   0  0  0  0  0
    5.3367    2.2406    0.7896 C   0  0  0  0  0
    4.5090    1.0103    0.4239 C   0  0  0  0  0
    5.0929   -0.2192    0.1233 C   0  0  0  0  0
    4.4084   -1.3415   -0.1862 N   0  0  0  0  0
    3.0664   -1.2450   -0.1905 C   0  0  0  0  0
   10.0994    1.0972    0.5966 O   0  0  0  0  0
   10.3822    2.4329   -1.8224 O   0  0  0  0  0
    0.3716    0.7604    0.4068 H   0  0  0  0  0
    0.4777   -0.9834    0.6036 H   0  0  0  0  0
    0.5554   -0.2600   -1.0231 H   0  0  0  0  0
    1.8635    2.6986   -0.1820 H   0  0  0  0  0
    1.6247    2.2035    1.5025 H   0  0  0  0  0
    2.7228    4.3484    1.1041 H   0  0  0  0  0
    5.0670    4.3750    0.9957 H   0  0  0  0  0
    3.9078    3.0101   -1.4966 H   0  0  0  0  0
    3.8006    4.7255   -1.1451 H   0  0  0  0  0
    5.7044    3.8976   -2.6831 H   0  0  0  0  0
    6.0983    5.0700   -1.4220 H   0  0  0  0  0
    8.2843    3.7565   -2.5858 H   0  0  0  0  0
    7.6996    1.0951    1.5669 H   0  0  0  0  0
    5.5172    2.1793    1.8739 H   0  0  0  0  0
    6.1684   -0.3608    0.1107 H   0  0  0  0  0
    2.5518   -2.1636   -0.4605 H   0  0  0  0  0
   10.8765    1.6550    0.4078 H   0  0  0  0  0
   10.7075    1.5152   -1.7668 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  2  0  0  0
  2 19  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 15  1  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  2  0  0  0
 11 21  1  0  0  0
 12 13  1  0  0  0
 12 20  1  0  0  0
 13 14  2  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 18 19  2  0  0  0
 19 37  1  0  0  0
 20 38  1  0  0  0
 21 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL282136

>  <PubChem CID>
44276557

>  <Formula>
C17H18N2O2

>  <Molecular Weight>
282.343000

>  <IUPAC Name>
(6aR,12bS)-4-methyl-5,6,6a,7,8,12b-hexahydronaphtho[2,1-c][2,6]naphthyridine-10,11-diol

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C2CNC3CCC4=CC(=C(C=C4C3C2=CN=C1)O)O

>  <Isomeric SMILES>
CC1=C2CN[C@@H]3CCC4=CC(=C(C=C4[C@H]3C2=CN=C1)O)O

>  <InChI Std. ID>
InChI=1S/C17H18N2O2/c1-9-6-18-7-13-12(9)8-19-14-3-2-10-4-15(20)16(21)5-11(10)17(13)14/h4-7,14,17,19-21H,2-3,8H2,1H3/t14-,17+/m1/s1

>  <InChI Key>
AUENKTRXUKDSTC-PBHICJAKSA-N

