
 CHEMBL108076

 62 65  0  0  0  0  0  0  0  0999 V2000
    5.2471    1.0408    3.1815 C   0  0  0  0  0
    6.0193    0.8114    1.8927 C   0  0  0  0  0
    5.1616    0.5658    0.7282 N   0  0  0  0  0
    4.6327   -0.7883    0.5499 C   0  0  0  0  0
    3.2831   -1.0259    1.2140 C   0  0  0  0  0
    4.6184    1.5712   -0.0869 C   0  0  0  0  0
    3.6509    1.3417   -0.8122 O   0  0  0  0  0
    5.1780    2.9104   -0.0459 C   0  0  0  0  0
    6.4785    3.3934   -0.1966 C   0  0  0  0  0
    6.4052    4.8153   -0.1028 C   0  0  0  0  0
    5.0812    5.1599   -0.0355 C   0  0  0  0  0
    4.3447    4.0115   -0.0106 N   0  0  0  0  0
    4.5076    6.5292   -0.0501 C   0  0  0  0  0
    5.5784    7.6621    0.2536 C   0  0  0  0  0
    5.0989    8.3685    1.5613 C   0  0  0  0  0
    5.1861    7.4317    2.7721 C   0  0  0  0  0
    6.5374    6.9474    3.0279 N   0  0  0  0  0
    7.5126    7.2429    1.9873 C   0  0  0  0  0
    7.0710    7.1677    0.5026 C   0  0  0  0  0
    7.4759    5.8335   -0.1652 C   0  0  0  0  0
    6.5697    5.5763    3.5100 C   0  0  0  0  0
    5.6265    8.6339   -0.9638 C   0  0  0  0  0
    5.7965    8.1189   -2.2679 C   0  0  0  0  0
    5.8870    8.9683   -3.3706 C   0  0  0  0  0
    5.8342   10.3438   -3.2151 C   0  0  0  0  0
    5.6799   10.8774   -1.9406 C   0  0  0  0  0
    5.5750   10.0331   -0.8284 C   0  0  0  0  0
    6.0340    8.4771   -4.6345 O   0  0  0  0  0
    7.7201    2.6141   -0.4659 C   0  0  0  0  0
    5.9324    1.3518    3.9770 H   0  0  0  0  0
    4.7544    0.1264    3.5199 H   0  0  0  0  0
    4.4868    1.8181    3.0585 H   0  0  0  0  0
    6.7040   -0.0369    2.0035 H   0  0  0  0  0
    6.6416    1.6890    1.7329 H   0  0  0  0  0
    5.3700   -1.5107    0.9167 H   0  0  0  0  0
    4.5257   -0.9702   -0.5267 H   0  0  0  0  0
    3.3556   -0.9847    2.3028 H   0  0  0  0  0
    2.9054   -2.0185    0.9481 H   0  0  0  0  0
    2.5392   -0.2868    0.9025 H   0  0  0  0  0
    3.3341    3.9482   -0.0039 H   0  0  0  0  0
    4.0222    6.6815   -1.0225 H   0  0  0  0  0
    3.6717    6.5698    0.6591 H   0  0  0  0  0
    4.0666    8.7254    1.4484 H   0  0  0  0  0
    5.7047    9.2558    1.7836 H   0  0  0  0  0
    4.4845    6.5987    2.6507 H   0  0  0  0  0
    4.8440    7.9770    3.6599 H   0  0  0  0  0
    7.8278    8.2815    2.1670 H   0  0  0  0  0
    8.4367    6.6718    2.1454 H   0  0  0  0  0
    7.7401    7.9043    0.0277 H   0  0  0  0  0
    8.3998    5.4444    0.2779 H   0  0  0  0  0
    7.7039    6.0179   -1.2228 H   0  0  0  0  0
    5.9142    5.4622    4.3813 H   0  0  0  0  0
    7.5771    5.3076    3.8466 H   0  0  0  0  0
    6.2556    4.8554    2.7518 H   0  0  0  0  0
    5.8620    7.0450   -2.4211 H   0  0  0  0  0
    5.9148   10.9954   -4.0798 H   0  0  0  0  0
    5.6456   11.9558   -1.8072 H   0  0  0  0  0
    5.4655   10.5118    0.1397 H   0  0  0  0  0
    5.9982    7.5072   -4.5947 H   0  0  0  0  0
    7.5029    1.5669   -0.6954 H   0  0  0  0  0
    8.3893    2.6494    0.3995 H   0  0  0  0  0
    8.2518    3.0349   -1.3259 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
 10 11  2  0  0  0
 10 20  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 19  1  0  0  0
 14 22  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 21  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 21 54  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 26 27  2  0  0  0
 26 57  1  0  0  0
 27 58  1  0  0  0
 28 59  1  0  0  0
 29 60  1  0  0  0
 29 61  1  0  0  0
 29 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL108076

>  <PubChem CID>
11795010

>  <Formula>
C24H33N3O2

>  <Molecular Weight>
395.547000

>  <IUPAC Name>
(4aR,8aS)-N,N-diethyl-8a-(3-hydroxyphenyl)-3,6-dimethyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCN(CC)C(=O)C1=C(C2=C(N1)CC3(CCN(CC3C2)C)C4=CC(=CC=C4)O)C

>  <Isomeric SMILES>
CCN(CC)C(=O)C1=C(C2=C(N1)C[C@]3(CCN(C[C@@H]3C2)C)C4=CC(=CC=C4)O)C

>  <InChI Std. ID>
InChI=1S/C24H33N3O2/c1-5-27(6-2)23(29)22-16(3)20-13-18-15-26(4)11-10-24(18,14-21(20)25-22)17-8-7-9-19(28)12-17/h7-9,12,18,25,28H,5-6,10-11,13-15H2,1-4H3/t18-,24+/m0/s1

>  <InChI Key>
DLMLWLMTUDAVSC-MHECFPHRSA-N

