
 CHEMBL166355

 63 68  0  0  0  0  0  0  0  0999 V2000
    7.1313    2.0129   -3.3059 C   0  0  0  0  0
    7.6821    1.8354   -1.9993 O   0  0  0  0  0
    8.2601    2.9553   -1.4975 C   0  0  0  0  0
    8.3178    4.0335   -2.0734 O   0  0  0  0  0
    8.7830    2.7461   -0.1154 C   0  0  0  0  0
    8.9763    1.5139    0.3933 C   0  0  0  0  0
    9.1097    4.0286    0.5991 C   0  0  0  0  0
   10.1261    3.8336    1.5957 O   0  0  0  0  0
   10.5020    5.0434    2.2753 C   0  0  0  0  0
   11.1104    6.0878    1.3114 C   0  0  0  0  0
   12.3035    5.5477    0.4848 C   0  0  0  0  0
   13.0770    4.4234    1.2088 C   0  0  0  0  0
   14.6053    4.2566    0.9072 C   0  0  0  0  0
   15.2234    3.0127    1.7018 C   0  0  0  0  0
   14.4478    2.5477    2.9176 C   0  0  0  0  0
   13.3562    3.2983    3.3183 C   0  0  0  0  0
   12.9893    4.6073    2.7365 C   0  0  0  0  0
   11.5779    4.7578    3.3561 C   0  0  0  0  0
   11.2701    3.6223    4.2225 O   0  0  0  0  0
   12.3951    2.8394    4.1839 C   0  0  0  0  0
   12.5857    1.6431    4.8365 C   0  0  0  0  0
   13.7387    0.9021    4.5644 C   0  0  0  0  0
   14.6586    1.3403    3.5856 C   0  0  0  0  0
   11.6683    1.1651    5.7204 O   0  0  0  0  0
   13.9796    5.6853    3.2690 C   0  0  0  0  0
   14.8591    6.3450    2.1989 C   0  0  0  0  0
   15.4436    5.4462    1.2004 N   0  0  0  0  0
   15.8132    6.1476   -0.0413 C   0  0  0  0  0
   16.9324    7.1319    0.1489 C   0  0  0  0  0
   18.3265    6.8200   -0.3351 C   0  0  0  0  0
   17.4939    7.8369   -1.0628 C   0  0  0  0  0
   12.4689    3.2019    0.7257 O   0  0  0  0  0
    7.9321    2.1792   -4.0331 H   0  0  0  0  0
    6.4180    2.8442   -3.3208 H   0  0  0  0  0
    6.5974    1.0988   -3.5780 H   0  0  0  0  0
    8.7534    0.6119   -0.1664 H   0  0  0  0  0
    9.3735    1.3796    1.3946 H   0  0  0  0  0
    8.2060    4.4276    1.0729 H   0  0  0  0  0
    9.4780    4.7538   -0.1290 H   0  0  0  0  0
    9.6071    5.4404    2.7694 H   0  0  0  0  0
   11.4498    6.9517    1.8986 H   0  0  0  0  0
   10.3555    6.4883    0.6266 H   0  0  0  0  0
   12.9308    6.3999    0.2234 H   0  0  0  0  0
   11.9177    5.1684   -0.4707 H   0  0  0  0  0
   14.7100    3.9815   -0.1520 H   0  0  0  0  0
   15.2563    2.1697    0.9980 H   0  0  0  0  0
   16.2617    3.2158    1.9923 H   0  0  0  0  0
   11.5623    5.6235    4.0319 H   0  0  0  0  0
   13.9010   -0.0443    5.0734 H   0  0  0  0  0
   15.5052    0.7090    3.3279 H   0  0  0  0  0
   10.9458    1.8205    5.7280 H   0  0  0  0  0
   13.4356    6.4981    3.7663 H   0  0  0  0  0
   14.6376    5.2660    4.0429 H   0  0  0  0  0
   14.2663    7.1341    1.7211 H   0  0  0  0  0
   15.6704    6.8654    2.7223 H   0  0  0  0  0
   14.9527    6.6690   -0.4742 H   0  0  0  0  0
   16.1384    5.4155   -0.7920 H   0  0  0  0  0
   16.8246    7.7459    1.0335 H   0  0  0  0  0
   18.5076    5.8694   -0.8246 H   0  0  0  0  0
   19.1592    7.1742    0.2611 H   0  0  0  0  0
   17.7615    8.8825   -0.9601 H   0  0  0  0  0
   17.1094    7.5746   -2.0422 H   0  0  0  0  0
   11.5918    3.0994    1.1490 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 13 27  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
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 14 47  1  0  0  0
 15 23  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
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 18 19  1  0  0  0
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 20 21  2  0  0  0
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 25 26  1  0  0  0
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 26 27  1  0  0  0
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 26 55  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 56  1  0  0  0
 28 57  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
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 30 60  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL166355

>  <PubChem CID>
44376990

>  <Formula>
C25H31NO6

>  <Molecular Weight>
441.524000

>  <IUPAC Name>
methyl 2-[[(12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl]oxymethyl]prop-2-enoate

>  <XlogP>
0.500

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC(=O)C(=C)COC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC6CC6)O

>  <Isomeric SMILES>
COC(=O)C(=C)COC1CCC2(C3CC4=C5[C@]2(C1OC5=C(C=C4)O)CCN3CC6CC6)O

>  <InChI Std. ID>
InChI=1S/C25H31NO6/c1-14(23(28)30-2)13-31-18-7-8-25(29)19-11-16-5-6-17(27)21-20(16)24(25,22(18)32-21)9-10-26(19)12-15-3-4-15/h5-6,15,18-19,22,27,29H,1,3-4,7-13H2,2H3/t18?,19?,22?,24-,25?/m0/s1

>  <InChI Key>
ZLKXBHFJETUNMU-JBFAYCCDSA-N

