
 Rutaecarpine

 35 39  0  0  0  0  0  0  0  0999 V2000
   -0.3439   -2.1590   -0.1828 C   0  0  0  0  0
   -1.7139   -1.9858    0.4986 C   0  0  0  0  0
   -2.4264   -0.7415    0.1478 N   0  0  0  0  0
   -1.7234    0.4396   -0.0633 C   0  0  0  0  0
   -2.2645    1.6013   -0.2376 N   0  0  0  0  0
   -3.6630    1.6765   -0.2132 C   0  0  0  0  0
   -4.2759    2.9080   -0.4588 C   0  0  0  0  0
   -5.6676    3.0318   -0.4209 C   0  0  0  0  0
   -6.4610    1.9221   -0.1311 C   0  0  0  0  0
   -5.8624    0.6858    0.1098 C   0  0  0  0  0
   -4.4680    0.5712    0.0596 C   0  0  0  0  0
   -3.8043   -0.7215    0.3036 C   0  0  0  0  0
   -4.4716   -1.6951    0.6480 O   0  0  0  0  0
   -0.2921    0.3204   -0.0944 C   0  0  0  0  0
    0.3974   -0.8734   -0.1313 C   0  0  0  0  0
    1.7855   -0.5801   -0.1073 C   0  0  0  0  0
    2.9596   -1.3575   -0.1073 C   0  0  0  0  0
    4.2043   -0.7194   -0.0569 C   0  0  0  0  0
    4.2902    0.6705   -0.0127 C   0  0  0  0  0
    3.1397    1.4650   -0.0224 C   0  0  0  0  0
    1.9019    0.8131   -0.0703 C   0  0  0  0  0
    0.6259    1.3337   -0.0923 N   0  0  0  0  0
   -0.4914   -2.4368   -1.2336 H   0  0  0  0  0
    0.2162   -2.9658    0.3014 H   0  0  0  0  0
   -2.3448   -2.8530    0.2724 H   0  0  0  0  0
   -1.5791   -1.9612    1.5884 H   0  0  0  0  0
   -3.6614    3.7772   -0.6801 H   0  0  0  0  0
   -6.1308    3.9963   -0.6137 H   0  0  0  0  0
   -7.5437    2.0193   -0.0939 H   0  0  0  0  0
   -6.4782   -0.1822    0.3369 H   0  0  0  0  0
    2.9049   -2.4412   -0.1388 H   0  0  0  0  0
    5.1129   -1.3162   -0.0503 H   0  0  0  0  0
    5.2671    1.1469    0.0291 H   0  0  0  0  0
    3.2106    2.5474    0.0101 H   0  0  0  0  0
    0.3893    2.3169   -0.0806 H   0  0  0  0  0
  1  2  1  0  0  0
  1 15  1  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
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  4  5  2  0  0  0
  4 14  1  0  0  0
  5  6  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  8  9  2  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
 10 11  2  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 22  1  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 31  1  0  0  0
 18 19  2  0  0  0
 18 32  1  0  0  0
 19 20  1  0  0  0
 19 33  1  0  0  0
 20 21  2  0  0  0
 20 34  1  0  0  0
 21 22  1  0  0  0
 22 35  1  0  0  0
M  END

>  <Chemical Name>
Rutaecarpine

>  <PubChem CID>
65752

>  <Formula>
C18H13N3O

>  <Molecular Weight>
287.322000

>  <IUPAC Name>


>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN2C(=NC3=CC=CC=C3C2=O)C4=C1C5=CC=CC=C5N4

>  <Isomeric SMILES>
C1CN2C(=NC3=CC=CC=C3C2=O)C4=C1C5=CC=CC=C5N4

>  <InChI Std. ID>
InChI=1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2

>  <InChI Key>
ACVGWSKVRYFWRP-UHFFFAOYSA-N

