
 Yohimbine

 52 56  0  0  0  0  0  0  0  0999 V2000
    1.4114    2.1637    0.2666 C   0  0  0  0  0
    2.8382    2.1005    0.3179 O   0  0  0  0  0
    3.3865    1.1207   -0.4538 C   0  0  0  0  0
    2.7397    0.3479   -1.1513 O   0  0  0  0  0
    4.9018    1.0926   -0.3005 C   0  0  0  0  0
    5.4886   -0.2428   -0.8144 C   0  0  0  0  0
    5.5173   -0.3773   -2.3438 C   0  0  0  0  0
    6.1296    0.8427   -3.0323 C   0  0  0  0  0
    5.4606    2.1336   -2.5483 C   0  0  0  0  0
    5.6186    2.2566   -1.0162 C   0  0  0  0  0
    5.2703    3.6703   -0.5150 C   0  0  0  0  0
    4.5225    4.4851   -1.5810 C   0  0  0  0  0
    4.1115    5.8271   -1.0675 C   0  0  0  0  0
    4.5498    7.0522   -1.5203 C   0  0  0  0  0
    5.5152    7.1433   -2.6455 C   0  0  0  0  0
    6.2252    5.7835   -2.8506 C   0  0  0  0  0
    5.3098    4.6144   -2.8359 N   0  0  0  0  0
    6.0339    3.3890   -3.2182 C   0  0  0  0  0
    3.8942    8.0579   -0.7623 C   0  0  0  0  0
    3.9251    9.4657   -0.7547 C   0  0  0  0  0
    3.1132   10.1655    0.1457 C   0  0  0  0  0
    2.2761    9.4837    1.0263 C   0  0  0  0  0
    2.2257    8.0866    1.0376 C   0  0  0  0  0
    3.0466    7.4006    0.1344 C   0  0  0  0  0
    3.1957    6.0462   -0.0753 N   0  0  0  0  0
    4.8223   -1.3619   -0.2358 O   0  0  0  0  0
    1.0892    2.5338   -0.7111 H   0  0  0  0  0
    1.0793    2.8696    1.0331 H   0  0  0  0  0
    0.9648    1.1878    0.4820 H   0  0  0  0  0
    5.0944    1.1356    0.7804 H   0  0  0  0  0
    6.5266   -0.3014   -0.4623 H   0  0  0  0  0
    6.0788   -1.2788   -2.6190 H   0  0  0  0  0
    4.5050   -0.5454   -2.7302 H   0  0  0  0  0
    7.2071    0.8755   -2.8280 H   0  0  0  0  0
    6.0151    0.7421   -4.1180 H   0  0  0  0  0
    4.3968    2.0641   -2.8153 H   0  0  0  0  0
    6.6883    2.1318   -0.7842 H   0  0  0  0  0
    4.7193    3.6352    0.4306 H   0  0  0  0  0
    6.2068    4.1890   -0.2628 H   0  0  0  0  0
    3.5923    3.9585   -1.8353 H   0  0  0  0  0
    4.9736    7.4155   -3.5593 H   0  0  0  0  0
    6.2620    7.9215   -2.4531 H   0  0  0  0  0
    6.7521    5.8260   -3.8123 H   0  0  0  0  0
    6.9914    5.6618   -2.0725 H   0  0  0  0  0
    5.9840    3.2868   -4.3087 H   0  0  0  0  0
    7.0982    3.4628   -2.9551 H   0  0  0  0  0
    4.5708   10.0050   -1.4407 H   0  0  0  0  0
    3.1357   11.2523    0.1537 H   0  0  0  0  0
    1.6497   10.0464    1.7147 H   0  0  0  0  0
    1.5696    7.5597    1.7221 H   0  0  0  0  0
    2.6961    5.3296    0.4319 H   0  0  0  0  0
    3.9355   -1.4160   -0.6462 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>
Yohimbine

>  <PubChem CID>
8969

>  <Formula>
C21H26N2O3

>  <Molecular Weight>
354.450000

>  <IUPAC Name>
methyl (1S,15R,18S,19R,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-SCYLSFHTSA-N

