
 Tetrahydropapaveroline

 38 40  0  0  0  0  0  0  0  0999 V2000
   -1.0948    1.7927    1.0762 C   0  0  0  0  0
   -2.2438    0.8070    0.8375 C   0  0  0  0  0
   -1.8603   -0.5841    1.0911 N   0  0  0  0  0
   -0.7594   -1.0168    0.2011 C   0  0  0  0  0
    0.4348   -0.0766    0.3046 C   0  0  0  0  0
    1.7331   -0.5542    0.0401 C   0  0  0  0  0
    2.8115    0.3221    0.0530 C   0  0  0  0  0
    2.6196    1.6654    0.3503 C   0  0  0  0  0
    1.3566    2.1525    0.6499 C   0  0  0  0  0
    0.2545    1.2833    0.6333 C   0  0  0  0  0
    3.6853    2.5189    0.3591 O   0  0  0  0  0
    4.0825   -0.0936   -0.2324 O   0  0  0  0  0
   -1.2572   -1.2041   -1.2638 C   0  0  0  0  0
   -0.2648   -1.8513   -2.2050 C   0  0  0  0  0
    0.5519   -1.0498   -3.0198 C   0  0  0  0  0
    1.5023   -1.6363   -3.8524 C   0  0  0  0  0
    1.6309   -3.0226   -3.8993 C   0  0  0  0  0
    0.8182   -3.8303   -3.1068 C   0  0  0  0  0
   -0.1242   -3.2451   -2.2560 C   0  0  0  0  0
    2.5682   -3.5802   -4.7227 O   0  0  0  0  0
    2.3208   -0.8565   -4.6198 O   0  0  0  0  0
   -1.0308    2.0065    2.1508 H   0  0  0  0  0
   -1.3211    2.7339    0.5611 H   0  0  0  0  0
   -3.0765    1.0730    1.4992 H   0  0  0  0  0
   -2.6290    0.9197   -0.1822 H   0  0  0  0  0
   -2.6665   -1.1903    0.9539 H   0  0  0  0  0
   -0.4398   -1.9952    0.5841 H   0  0  0  0  0
    1.8842   -1.6053   -0.1905 H   0  0  0  0  0
    1.2361    3.2004    0.9111 H   0  0  0  0  0
    4.4521    1.9493    0.1480 H   0  0  0  0  0
    4.0399   -1.0291   -0.4995 H   0  0  0  0  0
   -1.5586   -0.2427   -1.6983 H   0  0  0  0  0
   -2.1661   -1.8221   -1.2616 H   0  0  0  0  0
    0.4548    0.0328   -2.9770 H   0  0  0  0  0
    0.9093   -4.9120   -3.1322 H   0  0  0  0  0
   -0.7477   -3.8844   -1.6343 H   0  0  0  0  0
    2.4666   -4.5436   -4.7128 H   0  0  0  0  0
    2.1401    0.0771   -4.4268 H   0  0  0  0  0
  1  2  1  0  0  0
  1 10  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 29  1  0  0  0
 11 30  1  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 35  1  0  0  0
 19 36  1  0  0  0
 20 37  1  0  0  0
 21 38  1  0  0  0
M  END

>  <Chemical Name>
Tetrahydropapaveroline

>  <PubChem CID>
18519

>  <Formula>
C16H17NO4

>  <Molecular Weight>
287.315000

>  <IUPAC Name>
1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC(=C(C=C3)O)O

>  <Isomeric SMILES>
C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC(=C(C=C3)O)O

>  <InChI Std. ID>
InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2

>  <InChI Key>
ABXZOXDTHTTZJW-UHFFFAOYSA-N

