
 corynanthine

 52 56  0  0  0  0  0  0  0  0999 V2000
    1.2794    2.4473   -0.3329 C   0  0  0  0  0
    2.6842    2.3336   -0.0945 O   0  0  0  0  0
    3.2521    1.2161   -0.6278 C   0  0  0  0  0
    2.6292    0.3449   -1.2230 O   0  0  0  0  0
    4.7500    1.1702   -0.3398 C   0  0  0  0  0
    5.3577   -0.1765   -0.8003 C   0  0  0  0  0
    5.4684   -0.3241   -2.3253 C   0  0  0  0  0
    6.1386    0.8803   -2.9893 C   0  0  0  0  0
    5.4803    2.1914   -2.5436 C   0  0  0  0  0
    5.5546    2.3084   -1.0057 C   0  0  0  0  0
    5.2428    3.7348   -0.5189 C   0  0  0  0  0
    4.5773    4.5824   -1.6136 C   0  0  0  0  0
    4.2048    5.9412   -1.1119 C   0  0  0  0  0
    4.6765    7.1493   -1.5769 C   0  0  0  0  0
    5.6483    7.1994   -2.6986 C   0  0  0  0  0
    6.3452    5.8268   -2.8543 C   0  0  0  0  0
    5.4121    4.6728   -2.8414 N   0  0  0  0  0
    6.1277    3.4292   -3.1770 C   0  0  0  0  0
    4.0524    8.1806   -0.8272 C   0  0  0  0  0
    4.1215    9.5871   -0.8356 C   0  0  0  0  0
    3.3400   10.3183    0.0667 C   0  0  0  0  0
    2.4973    9.6689    0.9662 C   0  0  0  0  0
    2.4085    8.2738    0.9927 C   0  0  0  0  0
    3.1968    7.5561    0.0851 C   0  0  0  0  0
    3.3035    6.1961   -0.1147 N   0  0  0  0  0
    4.6538   -1.2856   -0.2481 O   0  0  0  0  0
    0.7449    1.5864    0.0803 H   0  0  0  0  0
    1.0849    2.5505   -1.4049 H   0  0  0  0  0
    0.9246    3.3501    0.1719 H   0  0  0  0  0
    4.8476    1.2208    0.7532 H   0  0  0  0  0
    6.3738   -0.2383   -0.3898 H   0  0  0  0  0
    6.0283   -1.2372   -2.5626 H   0  0  0  0  0
    4.4757   -0.4779   -2.7648 H   0  0  0  0  0
    7.2058    0.8890   -2.7346 H   0  0  0  0  0
    6.0735    0.7767   -4.0787 H   0  0  0  0  0
    4.4319    2.1542   -2.8712 H   0  0  0  0  0
    6.6031    2.1403   -0.7118 H   0  0  0  0  0
    4.6501    3.7178    0.4024 H   0  0  0  0  0
    6.1879    4.2157   -0.2262 H   0  0  0  0  0
    3.6360    4.0992   -1.9077 H   0  0  0  0  0
    5.1150    7.4484   -3.6239 H   0  0  0  0  0
    6.4015    7.9757   -2.5251 H   0  0  0  0  0
    6.8991    5.8410   -3.8014 H   0  0  0  0  0
    7.0864    5.7102   -2.0515 H   0  0  0  0  0
    6.1439    3.3252   -4.2683 H   0  0  0  0  0
    7.1744    3.4774   -2.8462 H   0  0  0  0  0
    4.7731   10.1013   -1.5351 H   0  0  0  0  0
    3.3915   11.4041    0.0621 H   0  0  0  0  0
    1.8968   10.2555    1.6577 H   0  0  0  0  0
    1.7485    7.7722    1.6923 H   0  0  0  0  0
    2.7895    5.4987    0.4050 H   0  0  0  0  0
    3.7709   -1.3078   -0.6716 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 18 17  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 23 24  2  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 25 51  1  0  0  0
 26 52  1  0  0  0
M  END

>  <Chemical Name>
corynanthine

>  <PubChem CID>
92766

>  <Formula>
C21H26N2O3

>  <Molecular Weight>
354.450000

>  <IUPAC Name>
methyl (1S,15R,18S,19S,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

>  <XlogP>
2.900

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O

>  <Isomeric SMILES>
COC(=O)[C@@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O

>  <InChI Std. ID>
InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19-/m0/s1

>  <InChI Key>
BLGXFZZNTVWLAY-DKJBZYCGSA-N

