
 Dinapsoline,(+/-)-N-allyl

 41 44  0  0  0  0  0  0  0  0999 V2000
    1.7692    2.8468    1.2154 C   0  0  0  0  0
    2.6236    2.2696    0.3578 C   0  0  0  0  0
    3.1685    0.8784    0.5113 C   0  0  0  0  0
    4.6386    0.8440    0.5162 N   0  0  0  0  0
    5.1965    1.4965    1.7187 C   0  0  0  0  0
    6.7484    1.5284    1.7574 C   0  0  0  0  0
    7.5074    2.7455    1.2307 C   0  0  0  0  0
    8.9283    2.6562    1.2391 C   0  0  0  0  0
    9.5874    1.3469    1.6452 C   0  0  0  0  0
    8.7701    0.1499    1.1941 C   0  0  0  0  0
    7.3643    0.2637    1.1816 C   0  0  0  0  0
    6.5743   -0.7411    0.6111 C   0  0  0  0  0
    7.1939   -1.9194    0.1732 C   0  0  0  0  0
    8.5808   -2.0685    0.2592 C   0  0  0  0  0
    9.3708   -1.0321    0.7563 C   0  0  0  0  0
    5.0786   -0.5713    0.4934 C   0  0  0  0  0
    9.6819    3.7704    0.8784 C   0  0  0  0  0
    9.0577    4.9446    0.4612 C   0  0  0  0  0
    7.6718    5.0293    0.4030 C   0  0  0  0  0
    6.8969    3.9306    0.7926 C   0  0  0  0  0
    9.8590    5.9973    0.1100 O   0  0  0  0  0
   11.0482    3.7300    0.9242 O   0  0  0  0  0
    1.4085    3.8557    1.0444 H   0  0  0  0  0
    1.4184    2.3291    2.1029 H   0  0  0  0  0
    2.9503    2.8203   -0.5216 H   0  0  0  0  0
    2.7985    0.3050   -0.3489 H   0  0  0  0  0
    2.7610    0.3970    1.4102 H   0  0  0  0  0
    4.8498    0.9392    2.6028 H   0  0  0  0  0
    4.8019    2.5080    1.8488 H   0  0  0  0  0
    6.9814    1.5134    2.8347 H   0  0  0  0  0
    9.7025    1.3202    2.7351 H   0  0  0  0  0
   10.5836    1.2770    1.1933 H   0  0  0  0  0
    6.6000   -2.7263   -0.2496 H   0  0  0  0  0
    9.0494   -2.9852   -0.0894 H   0  0  0  0  0
   10.4519   -1.1412    0.7758 H   0  0  0  0  0
    4.6098   -1.1419    1.3067 H   0  0  0  0  0
    4.7582   -1.0143   -0.4584 H   0  0  0  0  0
    7.1751    5.9335    0.0672 H   0  0  0  0  0
    5.8159    4.0204    0.7393 H   0  0  0  0  0
    9.2832    6.7256   -0.1813 H   0  0  0  0  0
   11.3270    4.6149    0.6155 H   0  0  0  0  0
  1  2  2  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4 16  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  6 30  1  0  0  0
  7 20  1  0  0  0
  7  8  2  0  0  0
  8 17  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 15  2  0  0  0
 14 34  1  0  0  0
 15 35  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 38  1  0  0  0
 20 39  1  0  0  0
 21 40  1  0  0  0
 22 41  1  0  0  0
M  END

>  <Chemical Name>
Dinapsoline,(+/-)-N-allyl

>  <PubChem CID>
57340493

>  <Formula>
C19H19NO2

>  <Molecular Weight>
293.366000

>  <IUPAC Name>


>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C=CCN1CC2C3=C(CC4=C2C(=CC=C4)C1)C(=C(C=C3)O)O

>  <Isomeric SMILES>
C=CCN1C[C@H]2C3=C(CC4=C2C(=CC=C4)C1)C(=C(C=C3)O)O

>  <InChI Std. ID>
InChI=1S/C19H19NO2/c1-2-8-20-10-13-5-3-4-12-9-15-14(16(11-20)18(12)13)6-7-17(21)19(15)22/h2-7,16,21-22H,1,8-11H2/t16-/m0/s1

>  <InChI Key>
COYZPLPXUJOQSU-INIZCTEOSA-N

