
 CHEMBL196400

 52 56  0  0  0  0  0  0  0  0999 V2000
    1.4887    2.1087   -0.0692 C   0  0  0  0  0
    2.9150    2.1454    0.0265 O   0  0  0  0  0
    3.5348    1.0216   -0.4271 C   0  0  0  0  0
    2.9441    0.0381   -0.8569 O   0  0  0  0  0
    5.0504    1.1157   -0.2568 C   0  0  0  0  0
    5.7339   -0.1852   -0.7422 C   0  0  0  0  0
    5.7150   -0.3596   -2.2673 C   0  0  0  0  0
    6.2398    0.8733   -3.0041 C   0  0  0  0  0
    5.5373    2.1508   -2.5256 C   0  0  0  0  0
    5.7104    2.3000   -0.9983 C   0  0  0  0  0
    5.3306    3.7083   -0.5059 C   0  0  0  0  0
    4.5753    4.5108   -1.5771 C   0  0  0  0  0
    4.1666    5.8576   -1.0701 C   0  0  0  0  0
    4.5950    7.0798   -1.5404 C   0  0  0  0  0
    5.5420    7.1630   -2.6810 C   0  0  0  0  0
    6.2586    5.8056   -2.8768 C   0  0  0  0  0
    5.3505    4.6316   -2.8399 N   0  0  0  0  0
    6.0767    3.4086   -3.2206 C   0  0  0  0  0
    3.9554    8.0909   -0.7766 C   0  0  0  0  0
    3.9881    9.4988   -0.7792 C   0  0  0  0  0
    3.1985   10.2057    0.1354 C   0  0  0  0  0
    2.3822    9.5308    1.0405 C   0  0  0  0  0
    2.3303    8.1337    1.0618 C   0  0  0  0  0
    3.1281    7.4404    0.1434 C   0  0  0  0  0
    3.2704    6.0842   -0.0617 N   0  0  0  0  0
    5.1872   -1.3382   -0.1078 O   0  0  0  0  0
    1.1738    1.9153   -1.0997 H   0  0  0  0  0
    1.1065    3.0881    0.2293 H   0  0  0  0  0
    1.0844    1.3541    0.6110 H   0  0  0  0  0
    5.2230    1.2005    0.8245 H   0  0  0  0  0
    6.7842   -0.1475   -0.4265 H   0  0  0  0  0
    6.3130   -1.2375   -2.5415 H   0  0  0  0  0
    4.6994   -0.5875   -2.6117 H   0  0  0  0  0
    7.3220    0.9576   -2.8425 H   0  0  0  0  0
    6.0904    0.7433   -4.0823 H   0  0  0  0  0
    4.4722    2.0506   -2.7769 H   0  0  0  0  0
    6.7881    2.2170   -0.7834 H   0  0  0  0  0
    4.7732    3.6634    0.4362 H   0  0  0  0  0
    6.2553    4.2452   -0.2471 H   0  0  0  0  0
    3.6454    3.9812   -1.8235 H   0  0  0  0  0
    4.9846    7.4183   -3.5905 H   0  0  0  0  0
    6.2859    7.9492   -2.5112 H   0  0  0  0  0
    6.7758    5.8405   -3.8442 H   0  0  0  0  0
    7.0327    5.6975   -2.1046 H   0  0  0  0  0
    6.0052    3.2921   -4.3084 H   0  0  0  0  0
    7.1457    3.4980   -2.9824 H   0  0  0  0  0
    4.6186   10.0328   -1.4835 H   0  0  0  0  0
    3.2227   11.2926    0.1357 H   0  0  0  0  0
    1.7740   10.0986    1.7403 H   0  0  0  0  0
    1.6907    7.6121    1.7659 H   0  0  0  0  0
    2.7822    5.3713    0.4614 H   0  0  0  0  0
    4.2644   -1.4321   -0.4237 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
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 26 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL196400

>  <PubChem CID>
44402476

>  <Formula>
C21H26N2O3

>  <Molecular Weight>
354.450000

>  <IUPAC Name>
methyl (1S,15R,18S,19R)-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]2C1C[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-YGRBPWIASA-N

