
 Rauwolscine

 52 56  0  0  0  0  0  0  0  0999 V2000
    1.4140    2.0128   -0.2153 C   0  0  0  0  0
    2.8352    2.0556   -0.0693 O   0  0  0  0  0
    3.4791    0.9599   -0.5579 C   0  0  0  0  0
    2.9106   -0.0028   -1.0597 O   0  0  0  0  0
    4.9866    1.0569   -0.3341 C   0  0  0  0  0
    5.6922   -0.2352   -0.8121 C   0  0  0  0  0
    5.7300   -0.3907   -2.3393 C   0  0  0  0  0
    6.2654    0.8560   -3.0439 C   0  0  0  0  0
    5.5383    2.1226   -2.5724 C   0  0  0  0  0
    5.6628    2.2537   -1.0392 C   0  0  0  0  0
    5.2586    3.6526   -0.5399 C   0  0  0  0  0
    4.5392    4.4703   -1.6242 C   0  0  0  0  0
    4.1177    5.8117   -1.1115 C   0  0  0  0  0
    4.5682    7.0392   -1.5456 C   0  0  0  0  0
    5.5531    7.1364   -2.6527 C   0  0  0  0  0
    6.2697    5.7798   -2.8462 C   0  0  0  0  0
    5.3561    4.6089   -2.8587 N   0  0  0  0  0
    6.0924    3.3907   -3.2357 C   0  0  0  0  0
    3.9132    8.0415   -0.7834 C   0  0  0  0  0
    3.9591    9.4487   -0.7575 C   0  0  0  0  0
    3.1490   10.1452    0.1456 C   0  0  0  0  0
    2.2979    9.4603    1.0126 C   0  0  0  0  0
    2.2321    8.0638    1.0038 C   0  0  0  0  0
    3.0519    7.3810    0.0971 C   0  0  0  0  0
    3.1900    6.0279   -0.1296 N   0  0  0  0  0
    5.1266   -1.3975   -0.2125 O   0  0  0  0  0
    0.9969    1.1689    0.3430 H   0  0  0  0  0
    1.1396    1.9554   -1.2730 H   0  0  0  0  0
    1.0050    2.9385    0.1987 H   0  0  0  0  0
    5.1231    1.1278    0.7534 H   0  0  0  0  0
    6.7306   -0.1973   -0.4583 H   0  0  0  0  0
    6.3479   -1.2584   -2.6015 H   0  0  0  0  0
    4.7304   -0.6270   -2.7230 H   0  0  0  0  0
    7.3413    0.9471   -2.8480 H   0  0  0  0  0
    6.1507    0.7380   -4.1278 H   0  0  0  0  0
    4.4823    2.0197   -2.8585 H   0  0  0  0  0
    6.7335    2.1742   -0.7914 H   0  0  0  0  0
    4.6668    3.5917    0.3800 H   0  0  0  0  0
    6.1708    4.1886   -0.2387 H   0  0  0  0  0
    3.6174    3.9447   -1.9077 H   0  0  0  0  0
    5.0273    7.4092   -3.5754 H   0  0  0  0  0
    6.2940    7.9161   -2.4449 H   0  0  0  0  0
    6.8191    5.8277   -3.7951 H   0  0  0  0  0
    7.0172    5.6552   -2.0505 H   0  0  0  0  0
    6.0490    3.2885   -4.3266 H   0  0  0  0  0
    7.1550    3.4774   -2.9697 H   0  0  0  0  0
    4.6165    9.9896   -1.4307 H   0  0  0  0  0
    3.1832   11.2308    0.1696 H   0  0  0  0  0
    1.6739   10.0210    1.7048 H   0  0  0  0  0
    1.5660    7.5352    1.6773 H   0  0  0  0  0
    2.6801    5.3099    0.3648 H   0  0  0  0  0
    4.2219   -1.4981   -0.5744 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>
Rauwolscine

>  <PubChem CID>
643606

>  <Formula>
C21H26N2O3

>  <Molecular Weight>
354.450000

>  <IUPAC Name>
methyl (1S,15S,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+/m1/s1

>  <InChI Key>
BLGXFZZNTVWLAY-DIRVCLHFSA-N

