
 CHEMBL574111

 34 35  0  0  0  0  0  0  0  0999 V2000
    3.0046   -0.8369    2.0099 C   0  0  0  0  0
    3.0523    0.2621    0.9603 C   0  0  0  0  0
    4.3118    1.1181    1.1028 C   0  0  0  0  0
    4.3560    2.2211    0.0376 C   0  0  0  0  0
    5.6676    3.0469    0.0478 C   0  0  0  0  0
    5.7241    3.9787   -1.1592 C   0  0  0  0  0
    5.9126    3.4452   -2.4476 C   0  0  0  0  0
    5.9399    4.2816   -3.5646 C   0  0  0  0  0
    5.7836    5.6605   -3.4133 C   0  0  0  0  0
    5.6072    6.2037   -2.1408 C   0  0  0  0  0
    5.5702    5.3710   -1.0117 C   0  0  0  0  0
    5.4531    5.9832    0.3612 C   0  0  0  0  0
    5.0840    4.9578    1.4352 C   0  0  0  0  0
    5.9057    3.7536    1.3178 N   0  0  0  0  0
    5.8150    6.7262   -4.7706 Cl  0  0  0  0  0
    6.1213    3.7457   -4.8104 O   0  0  0  0  0
    2.0972   -1.4375    1.8893 H   0  0  0  0  0
    3.0007   -0.4153    3.0205 H   0  0  0  0  0
    3.8680   -1.5044    1.9194 H   0  0  0  0  0
    2.1616    0.8925    1.0591 H   0  0  0  0  0
    3.0203   -0.1926   -0.0361 H   0  0  0  0  0
    5.2004    0.4817    1.0075 H   0  0  0  0  0
    4.3298    1.5570    2.1065 H   0  0  0  0  0
    3.4850    2.8784    0.1542 H   0  0  0  0  0
    4.2372    1.7455   -0.9449 H   0  0  0  0  0
    6.5052    2.3445   -0.0586 H   0  0  0  0  0
    6.0376    2.3719   -2.5653 H   0  0  0  0  0
    5.5070    7.2803   -2.0239 H   0  0  0  0  0
    6.4186    6.4403    0.6116 H   0  0  0  0  0
    4.6977    6.7776    0.3538 H   0  0  0  0  0
    5.2445    5.4070    2.4221 H   0  0  0  0  0
    4.0176    4.7089    1.3795 H   0  0  0  0  0
    5.7260    3.1348    2.1039 H   0  0  0  0  0
    6.2577    2.7882   -4.7322 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  2 21  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  4 25  1  0  0  0
  5 14  1  0  0  0
  5  6  1  0  0  0
  5 26  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 16  1  0  0  0
  9 10  1  0  0  0
  9 15  1  0  0  0
 10 11  2  0  0  0
 10 28  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 33  1  0  0  0
 16 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL574111

>  <PubChem CID>
45481841

>  <Formula>
C13H18ClNO

>  <Molecular Weight>
239.743000

>  <IUPAC Name>
1-butyl-6-chloro-1,2,3,4-tetrahydroisoquinolin-7-ol

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCCC1C2=CC(=C(C=C2CCN1)Cl)O

>  <Isomeric SMILES>
CCCCC1C2=CC(=C(C=C2CCN1)Cl)O

>  <InChI Std. ID>
InChI=1S/C13H18ClNO/c1-2-3-4-12-10-8-13(16)11(14)7-9(10)5-6-15-12/h7-8,12,15-16H,2-6H2,1H3

>  <InChI Key>
ACJUSWFGYPTYCW-UHFFFAOYSA-N

