
 CHEMBL318956

 47 51  0  0  0  0  0  0  0  0999 V2000
    3.6953   -1.0512    0.5235 C   0  0  0  0  0
    3.1069    0.1918    0.8814 O   0  0  0  0  0
    3.5059    1.3002    0.1783 C   0  0  0  0  0
    3.9845    1.3518   -1.1423 C   0  0  0  0  0
    4.3145    2.5970   -1.7022 C   0  0  0  0  0
    4.1694    3.7835   -0.9681 C   0  0  0  0  0
    4.5995    5.1153   -1.5461 C   0  0  0  0  0
    3.8879    6.3128   -1.0567 N   0  0  0  0  0
    4.8418    7.4256   -0.8319 C   0  0  0  0  0
    4.1601    8.7796   -0.5244 C   0  0  0  0  0
    3.1179    8.5942    0.5159 C   0  0  0  0  0
    2.6000    7.3436    0.7746 C   0  0  0  0  0
    2.9752    6.0603    0.0939 C   0  0  0  0  0
    3.5184    5.0160    1.0888 C   0  0  0  0  0
    3.6931    3.7203    0.3457 C   0  0  0  0  0
    3.3631    2.4868    0.9102 C   0  0  0  0  0
    1.6396    7.4784    1.7402 N   0  0  0  0  0
    1.5327    8.8008    2.1150 C   0  0  0  0  0
    0.6887    9.4044    3.0550 C   0  0  0  0  0
    0.7792   10.7910    3.2115 C   0  0  0  0  0
    1.6792   11.5417    2.4584 C   0  0  0  0  0
    2.5210   10.9232    1.5266 C   0  0  0  0  0
    2.4500    9.5275    1.3511 C   0  0  0  0  0
    4.0450    0.1870   -1.8623 O   0  0  0  0  0
    5.0139    0.1326   -2.9031 C   0  0  0  0  0
    3.5633   -1.7328    1.3696 H   0  0  0  0  0
    4.7717   -0.9617    0.3430 H   0  0  0  0  0
    3.1758   -1.4935   -0.3313 H   0  0  0  0  0
    4.6655    2.6699   -2.7270 H   0  0  0  0  0
    4.4764    5.0922   -2.6355 H   0  0  0  0  0
    5.6779    5.1916   -1.3501 H   0  0  0  0  0
    5.4608    7.5664   -1.7272 H   0  0  0  0  0
    5.5215    7.1690   -0.0076 H   0  0  0  0  0
    3.6917    9.1717   -1.4352 H   0  0  0  0  0
    4.9131    9.5039   -0.1952 H   0  0  0  0  0
    2.0448    5.6648   -0.3413 H   0  0  0  0  0
    4.4774    5.3282    1.5209 H   0  0  0  0  0
    2.8143    4.8785    1.9184 H   0  0  0  0  0
    2.9812    2.4354    1.9273 H   0  0  0  0  0
    1.0741    6.7313    2.1180 H   0  0  0  0  0
   -0.0184    8.8242    3.6387 H   0  0  0  0  0
    0.1321   11.2906    3.9290 H   0  0  0  0  0
    1.7274   12.6192    2.5913 H   0  0  0  0  0
    3.2159   11.5164    0.9403 H   0  0  0  0  0
    5.1270   -0.9154   -3.1967 H   0  0  0  0  0
    5.9917    0.4901   -2.5624 H   0  0  0  0  0
    4.6738    0.6880   -3.7824 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6 15  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
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 10 35  1  0  0  0
 11 12  2  0  0  0
 11 23  1  0  0  0
 12 13  1  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
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 15 16  2  0  0  0
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 17 18  1  0  0  0
 17 40  1  0  0  0
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 20 21  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL318956

>  <PubChem CID>
14521237

>  <Formula>
C21H22N2O2

>  <Molecular Weight>
334.419000

>  <IUPAC Name>
(1S)-17,18-dimethoxy-1,3,11,12,14,21-hexahydroyohimban

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=C(C=C2CN3CCC4=C(C3CC2=C1)NC5=CC=CC=C45)OC

>  <Isomeric SMILES>
COC1=C(C=C2CN3CCC4=C([C@@H]3CC2=C1)NC5=CC=CC=C45)OC

>  <InChI Std. ID>
InChI=1S/C21H22N2O2/c1-24-19-10-13-9-18-21-16(15-5-3-4-6-17(15)22-21)7-8-23(18)12-14(13)11-20(19)25-2/h3-6,10-11,18,22H,7-9,12H2,1-2H3/t18-/m0/s1

>  <InChI Key>
ADXLVAIEPFQCAH-SFHVURJKSA-N

