
 CHEMBL266801

 45 48  0  0  0  0  0  0  0  0999 V2000
    1.3440    0.6552   -0.9060 C   0  0  0  0  0
    2.6364    1.1449   -0.4477 N   0  0  0  0  0
    3.0246    0.5759    0.8473 C   0  0  0  0  0
    4.4391    1.0364    1.2971 C   0  0  0  0  0
    4.8715    2.3190    0.7191 N   0  0  0  0  0
    6.0057    2.9072    1.4279 C   0  0  0  0  0
    6.5781    4.1384    0.6797 C   0  0  0  0  0
    5.4731    5.0999    0.2652 C   0  0  0  0  0
    5.7999    6.4291   -0.0593 C   0  0  0  0  0
    4.8083    7.3374   -0.4212 C   0  0  0  0  0
    3.4794    6.9317   -0.4565 C   0  0  0  0  0
    3.1419    5.6147   -0.1396 C   0  0  0  0  0
    4.1293    4.6725    0.2049 C   0  0  0  0  0
    3.7314    3.2470    0.5877 C   0  0  0  0  0
    2.6814    2.6262   -0.4061 C   0  0  0  0  0
    7.4944    3.7570   -0.4848 C   0  0  0  0  0
    8.8410    4.1609   -0.4747 C   0  0  0  0  0
    9.6956    3.8297   -1.5304 C   0  0  0  0  0
    9.2039    3.0863   -2.6103 C   0  0  0  0  0
    7.8673    2.6786   -2.6415 C   0  0  0  0  0
    7.0210    3.0188   -1.5837 C   0  0  0  0  0
   10.0987    2.7335   -3.7188 N   0  0  0  0  0
    9.6318    2.0593   -4.6482 O   0  0  0  0  0
   11.2719    3.1297   -3.6612 O   0  0  0  0  0
    0.5335    0.9191   -0.2174 H   0  0  0  0  0
    1.3619   -0.4349   -1.0132 H   0  0  0  0  0
    1.1059    1.0655   -1.8936 H   0  0  0  0  0
    3.0190   -0.5198    0.7991 H   0  0  0  0  0
    2.2950    0.8702    1.6140 H   0  0  0  0  0
    5.1667    0.2731    0.9958 H   0  0  0  0  0
    4.4459    1.0783    2.3940 H   0  0  0  0  0
    6.8021    2.1627    1.5565 H   0  0  0  0  0
    5.6899    3.2119    2.4357 H   0  0  0  0  0
    7.1879    4.6696    1.4257 H   0  0  0  0  0
    6.8353    6.7612   -0.0298 H   0  0  0  0  0
    5.0729    8.3615   -0.6703 H   0  0  0  0  0
    2.7024    7.6412   -0.7290 H   0  0  0  0  0
    2.0912    5.3357   -0.1616 H   0  0  0  0  0
    3.2531    3.3321    1.5758 H   0  0  0  0  0
    1.6944    3.0213   -0.1298 H   0  0  0  0  0
    2.8921    2.9665   -1.4282 H   0  0  0  0  0
    9.2356    4.7414    0.3571 H   0  0  0  0  0
   10.7323    4.1571   -1.4954 H   0  0  0  0  0
    7.4658    2.1022   -3.4722 H   0  0  0  0  0
    5.9800    2.7004   -1.6257 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 15  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 16  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  2  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 44  1  0  0  0
 21 45  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
M  CHG  2  22   1  24  -1
M  END

>  <Chemical Name>
CHEMBL266801

>  <PubChem CID>
13457929

>  <Formula>
C19H21N3O2

>  <Molecular Weight>
323.396000

>  <IUPAC Name>
2-methyl-7-(4-nitrophenyl)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCN2CC(C3=CC=CC=C3C2C1)C4=CC=C(C=C4)[N+](=O)[O-]

>  <Isomeric SMILES>
CN1CCN2CC(C3=CC=CC=C3C2C1)C4=CC=C(C=C4)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C19H21N3O2/c1-20-10-11-21-12-18(14-6-8-15(9-7-14)22(23)24)16-4-2-3-5-17(16)19(21)13-20/h2-9,18-19H,10-13H2,1H3

>  <InChI Key>
VDORHOJHUKJKQH-UHFFFAOYSA-N

