
 CHEMBL540195

 44 47  0  0  0  0  0  0  0  0999 V2000
    1.3129    0.6745   -1.0205 C   0  0  0  0  0
    2.6163    1.1309   -0.5595 N   0  0  0  0  0
    2.9928    0.5403    0.7271 C   0  0  0  0  0
    4.4144    0.9679    1.1832 C   0  0  0  0  0
    4.8650    2.2706    0.6638 N   0  0  0  0  0
    5.9572    2.8342    1.4573 C   0  0  0  0  0
    6.5652    4.0983    0.8019 C   0  0  0  0  0
    5.4871    5.0595    0.3191 C   0  0  0  0  0
    5.8359    6.3884    0.0154 C   0  0  0  0  0
    4.8704    7.2996   -0.4047 C   0  0  0  0  0
    3.5452    6.8978   -0.5184 C   0  0  0  0  0
    3.1857    5.5807   -0.2242 C   0  0  0  0  0
    4.1488    4.6341    0.1745 C   0  0  0  0  0
    3.7307    3.2043    0.5217 C   0  0  0  0  0
    2.6959    2.6097   -0.5044 C   0  0  0  0  0
    7.5934    3.7516   -0.2728 C   0  0  0  0  0
    7.2117    3.1976   -1.5052 C   0  0  0  0  0
    8.1684    2.8802   -2.4712 C   0  0  0  0  0
    9.5122    3.1101   -2.2114 C   0  0  0  0  0
    9.9185    3.6538   -0.9988 C   0  0  0  0  0
    8.9606    3.9733   -0.0317 C   0  0  0  0  0
   10.4140    2.7836   -3.1804 O   0  0  0  0  0
    0.5096    0.9479   -0.3268 H   0  0  0  0  0
    1.3065   -0.4147   -1.1397 H   0  0  0  0  0
    1.0808    1.1008   -2.0029 H   0  0  0  0  0
    2.9667   -0.5544    0.6667 H   0  0  0  0  0
    2.2690    0.8388    1.4975 H   0  0  0  0  0
    5.1328    0.2112    0.8447 H   0  0  0  0  0
    4.4266    0.9574    2.2811 H   0  0  0  0  0
    6.7470    2.0858    1.6031 H   0  0  0  0  0
    5.5829    3.0959    2.4571 H   0  0  0  0  0
    7.0942    4.6228    1.6118 H   0  0  0  0  0
    6.8695    6.7146    0.1035 H   0  0  0  0  0
    5.1533    8.3219   -0.6399 H   0  0  0  0  0
    2.7877    7.6089   -0.8370 H   0  0  0  0  0
    2.1379    5.3057   -0.3113 H   0  0  0  0  0
    3.2295    3.2754    1.4993 H   0  0  0  0  0
    1.7105    3.0244   -0.2512 H   0  0  0  0  0
    2.9399    2.9527   -1.5183 H   0  0  0  0  0
    6.1620    3.0053   -1.7203 H   0  0  0  0  0
    7.8602    2.4527   -3.4209 H   0  0  0  0  0
   10.9672    3.8349   -0.7854 H   0  0  0  0  0
    9.2902    4.3967    0.9146 H   0  0  0  0  0
   11.3042    2.9929   -2.8555 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 15  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 16  1  0  0  0
  7 32  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 11  2  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
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 14 37  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 43  1  0  0  0
 22 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL540195

>  <PubChem CID>
13457938

>  <Formula>
C19H22N2O

>  <Molecular Weight>
294.398000

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

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1CCN2CC(C3=CC=CC=C3C2C1)C4=CC=C(C=C4)O

>  <Isomeric SMILES>
CN1CCN2CC(C3=CC=CC=C3C2C1)C4=CC=C(C=C4)O

>  <InChI Std. ID>
InChI=1S/C19H22N2O/c1-20-10-11-21-12-18(14-6-8-15(22)9-7-14)16-4-2-3-5-17(16)19(21)13-20/h2-9,18-19,22H,10-13H2,1H3

>  <InChI Key>
KNYDPQMSVNKMHO-UHFFFAOYSA-N

