
 DQCKKXVULJGBQN-UHFFFAOYSA-N

 48 53  0  0  0  0  0  0  0  0999 V2000
    1.3574   -3.0852   -0.8003 C   0  0  0  0  0
    2.4714   -2.3628   -1.5028 C   0  0  0  0  0
    1.4323   -1.5790   -0.7371 C   0  0  0  0  0
    1.7840   -0.9030    0.5544 C   0  0  0  0  0
    1.9954    0.5420    0.3953 N   0  0  0  0  0
    2.9724    0.8772   -0.6401 C   0  0  0  0  0
    3.5170    2.3154   -0.6339 C   0  0  0  0  0
    3.5436    2.9877    0.7678 C   0  0  0  0  0
    4.5900    4.0840    0.9537 C   0  0  0  0  0
    5.9254    3.3424    0.8478 C   0  0  0  0  0
    6.8370    3.6936    0.1044 O   0  0  0  0  0
    6.0808    2.1622    1.8235 C   0  0  0  0  0
    4.8580    1.2087    1.8843 C   0  0  0  0  0
    3.5196    1.9788    1.9049 C   0  0  0  0  0
    2.1688    1.2088    1.7063 C   0  0  0  0  0
    0.9294    2.1982    1.8843 C   0  0  0  0  0
    1.1216    3.5685    1.2761 C   0  0  0  0  0
    2.3826    3.8983    0.8316 C   0  0  0  0  0
    2.7774    5.1535    0.4063 C   0  0  0  0  0
    1.8469    6.1558    0.3226 C   0  0  0  0  0
    0.5341    5.8727    0.7216 C   0  0  0  0  0
    0.1746    4.5898    1.2141 C   0  0  0  0  0
    2.1769    7.4036   -0.1004 O   0  0  0  0  0
    4.1425    5.2037    0.1644 O   0  0  0  0  0
    3.5137    2.6412    3.1837 O   0  0  0  0  0
    1.6012   -3.6569    0.0878 H   0  0  0  0  0
    0.5791   -3.5282   -1.4111 H   0  0  0  0  0
    2.4450   -2.3132   -2.5851 H   0  0  0  0  0
    3.4708   -2.4528   -1.0895 H   0  0  0  0  0
    0.6747   -1.0362   -1.2932 H   0  0  0  0  0
    2.6665   -1.3698    1.0098 H   0  0  0  0  0
    0.9417   -1.0657    1.2383 H   0  0  0  0  0
    2.5185    0.7122   -1.6255 H   0  0  0  0  0
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    4.5273    2.2774   -1.0601 H   0  0  0  0  0
    2.9276    2.9074   -1.3486 H   0  0  0  0  0
    4.6179    4.4748    1.9857 H   0  0  0  0  0
    6.2690    2.5893    2.8152 H   0  0  0  0  0
    6.9704    1.5885    1.5376 H   0  0  0  0  0
    4.9317    0.5143    1.0473 H   0  0  0  0  0
    4.9489    0.5961    2.7898 H   0  0  0  0  0
    2.0806    0.4766    2.5208 H   0  0  0  0  0
    0.0179    1.7387    1.4827 H   0  0  0  0  0
    0.7678    2.3378    2.9612 H   0  0  0  0  0
   -0.2156    6.6591    0.6790 H   0  0  0  0  0
   -0.8431    4.4185    1.5555 H   0  0  0  0  0
    3.1267    7.3692   -0.3218 H   0  0  0  0  0
    3.2924    1.9855    3.8693 H   0  0  0  0  0
  1  3  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 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
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  5 15  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8 14  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  9 24  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
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 12 13  1  0  0  0
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M  END

>  <Chemical Name>
DQCKKXVULJGBQN-UHFFFAOYSA-N

>  <PubChem CID>
4428

>  <Formula>
C20H23NO4

>  <Molecular Weight>
341.407000

>  <IUPAC Name>
3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one

>  <XlogP>
1.900

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC1CN2CCC34C5C(=O)CCC3(C2CC6=C4C(=C(C=C6)O)O5)O

>  <Isomeric SMILES>
C1CC1CN2CCC34C5C(=O)CCC3(C2CC6=C4C(=C(C=C6)O)O5)O

>  <InChI Std. ID>
InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2

>  <InChI Key>
DQCKKXVULJGBQN-UHFFFAOYSA-N

