
 CHEMBL382310

 49 53  0  0  0  0  0  0  0  0999 V2000
   -0.3798   -1.1303   -1.8560 C   0  0  0  0  0
   -1.5192   -0.2521   -1.3378 C   0  0  0  0  0
   -1.9642   -0.6747    0.0651 C   0  0  0  0  0
   -0.8002   -0.6938    1.0813 C   0  0  0  0  0
    0.2805   -1.6574    0.5308 C   0  0  0  0  0
    0.7836   -1.1979   -0.8561 C   0  0  0  0  0
    1.8893   -2.1547   -1.3285 C   0  0  0  0  0
    3.0490   -2.2041   -0.4260 N   0  0  0  0  0
    3.6066   -3.5772   -0.3530 C   0  0  0  0  0
    4.9558   -3.6700    0.4002 C   0  0  0  0  0
    4.9004   -2.8793    1.6563 C   0  0  0  0  0
    3.9234   -1.9266    1.8454 C   0  0  0  0  0
    2.8129   -1.5832    0.9031 C   0  0  0  0  0
    1.4432   -1.9616    1.4950 C   0  0  0  0  0
    4.1537   -1.3156    3.0473 N   0  0  0  0  0
    5.2506   -1.8859    3.6588 C   0  0  0  0  0
    5.8467   -1.5959    4.8921 C   0  0  0  0  0
    6.9737   -2.3384    5.2582 C   0  0  0  0  0
    7.4845   -3.3290    4.4222 C   0  0  0  0  0
    6.8797   -3.6055    3.1906 C   0  0  0  0  0
    5.7409   -2.8746    2.8003 C   0  0  0  0  0
   -0.2326    0.6861    1.3935 C   0  0  0  0  0
    0.8798    0.9296    1.8344 O   0  0  0  0  0
   -1.1036    1.7018    1.2278 O   0  0  0  0  0
   -3.0593    0.1230    0.5010 O   0  0  0  0  0
   -0.7643   -2.1398   -2.0497 H   0  0  0  0  0
   -0.0257   -0.7377   -2.8165 H   0  0  0  0  0
   -2.3712   -0.3046   -2.0265 H   0  0  0  0  0
   -1.2094    0.8000   -1.3369 H   0  0  0  0  0
   -2.3652   -1.6940   -0.0065 H   0  0  0  0  0
   -1.1856   -1.0722    2.0374 H   0  0  0  0  0
   -0.2269   -2.6247    0.3862 H   0  0  0  0  0
    1.2066   -0.1863   -0.7864 H   0  0  0  0  0
    1.4463   -3.1529   -1.4498 H   0  0  0  0  0
    2.2428   -1.8492   -2.3204 H   0  0  0  0  0
    3.7679   -3.9642   -1.3672 H   0  0  0  0  0
    2.8805   -4.2449    0.1308 H   0  0  0  0  0
    5.7568   -3.2724   -0.2348 H   0  0  0  0  0
    5.1860   -4.7198    0.6126 H   0  0  0  0  0
    2.8517   -0.4950    0.7622 H   0  0  0  0  0
    1.4309   -3.0375    1.7222 H   0  0  0  0  0
    1.2903   -1.4754    2.4659 H   0  0  0  0  0
    3.6071   -0.5574    3.4327 H   0  0  0  0  0
    5.4550   -0.8216    5.5432 H   0  0  0  0  0
    7.4602   -2.1362    6.2096 H   0  0  0  0  0
    8.3632   -3.8922    4.7259 H   0  0  0  0  0
    7.2863   -4.3762    2.5432 H   0  0  0  0  0
   -0.5957    2.4906    1.5219 H   0  0  0  0  0
   -2.7069    1.0182    0.6814 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
 11 21  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 14 13  1  0  0  0
 13 40  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 48  1  0  0  0
 25 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL382310

>  <PubChem CID>
44402344

>  <Formula>
C20H24N2O3

>  <Molecular Weight>
340.423000

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

>  <XlogP>
0.300

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC(C(C2C1CN3CCC4=C(C3C2)NC5=CC=CC=C45)C(=O)O)O

>  <Isomeric SMILES>
C1C[C@@H]([C@@H](C2[C@@H]1CN3CCC4=C([C@@H]3C2)NC5=CC=CC=C45)C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)/t11-,14?,16-,17-,18+/m0/s1

>  <InChI Key>
AADVZSXPNRLYLV-YYCJRWKUSA-N

