
 CHEMBL297933

 66 73  0  0  0  0  0  0  0  0999 V2000
    3.1576    4.3867    2.3058 C   0  0  0  0  0
    4.0094    3.2703    2.0809 O   0  0  0  0  0
    4.0433    2.7704    0.8119 C   0  0  0  0  0
    3.3303    3.2571   -0.2884 C   0  0  0  0  0
    3.4491    2.6491   -1.5523 C   0  0  0  0  0
    4.2844    1.5487   -1.7407 C   0  0  0  0  0
    4.9993    1.0822   -0.6534 C   0  0  0  0  0
    4.8772    1.6807    0.6064 C   0  0  0  0  0
    5.7234    0.9537    1.6103 C   0  0  0  0  0
    6.7541    0.2344    0.6966 C   0  0  0  0  0
    5.9501   -0.0766   -0.6039 C   0  0  0  0  0
    7.9492    1.2019    0.3653 C   0  0  0  0  0
    9.2719    0.4418    0.3027 C   0  0  0  0  0
   10.5691    1.2158   -0.0876 C   0  0  0  0  0
   11.8198    0.2309   -0.1664 C   0  0  0  0  0
   11.7039   -1.0336    0.6545 C   0  0  0  0  0
   10.5886   -1.1910    1.4603 C   0  0  0  0  0
    9.5520   -0.1557    1.6864 C   0  0  0  0  0
   10.1134    0.8613    2.7170 C   0  0  0  0  0
   10.4090    2.2581    2.1622 C   0  0  0  0  0
   10.9389    2.3349    0.7986 N   0  0  0  0  0
   10.6848    3.6725    0.2440 C   0  0  0  0  0
   11.3644    3.8963   -1.0746 C   0  0  0  0  0
   10.5494    3.9913   -2.3445 C   0  0  0  0  0
   11.2039    5.2195   -1.7834 C   0  0  0  0  0
    8.4441   -1.0406    2.2778 C   0  0  0  0  0
    7.1968   -1.0854    1.3762 C   0  0  0  0  0
    6.4924   -2.0972    1.3243 O   0  0  0  0  0
    8.9925   -2.3448    2.6271 O   0  0  0  0  0
   10.2303   -2.3794    2.0433 C   0  0  0  0  0
   11.0695   -3.4644    1.9440 C   0  0  0  0  0
   12.2597   -3.3333    1.2230 C   0  0  0  0  0
   12.5703   -2.1240    0.5623 C   0  0  0  0  0
   10.7475   -4.6617    2.5040 O   0  0  0  0  0
    9.0285   -0.5846   -0.6834 O   0  0  0  0  0
    3.2252    4.6506    3.3655 H   0  0  0  0  0
    2.1130    4.1391    2.0908 H   0  0  0  0  0
    3.4865    5.2547    1.7247 H   0  0  0  0  0
    2.6631    4.1089   -0.2024 H   0  0  0  0  0
    2.8773    3.0402   -2.3909 H   0  0  0  0  0
    4.3677    1.0758   -2.7139 H   0  0  0  0  0
    6.2019    1.6340    2.3218 H   0  0  0  0  0
    5.1016    0.2438    2.1683 H   0  0  0  0  0
    6.5859   -0.1111   -1.4937 H   0  0  0  0  0
    5.3755   -1.0070   -0.5450 H   0  0  0  0  0
    7.9848    2.0051    1.1028 H   0  0  0  0  0
    7.7772    1.7000   -0.5980 H   0  0  0  0  0
   10.4364    1.5725   -1.1147 H   0  0  0  0  0
   11.9240   -0.0722   -1.2171 H   0  0  0  0  0
   12.7462    0.7552    0.0997 H   0  0  0  0  0
    9.4027    0.9983    3.5421 H   0  0  0  0  0
   11.0291    0.4787    3.1891 H   0  0  0  0  0
    9.4876    2.8473    2.2518 H   0  0  0  0  0
   11.1207    2.7503    2.8377 H   0  0  0  0  0
   11.0837    4.4216    0.9394 H   0  0  0  0  0
    9.6069    3.8564    0.1559 H   0  0  0  0  0
   12.3530    3.4509   -1.1162 H   0  0  0  0  0
    9.4685    3.9255   -2.2807 H   0  0  0  0  0
   10.9640    3.5591   -3.2481 H   0  0  0  0  0
   12.0633    5.6193   -2.3104 H   0  0  0  0  0
   10.5710    5.9764   -1.3346 H   0  0  0  0  0
    8.0696   -0.6207    3.2204 H   0  0  0  0  0
   12.9269   -4.1862    1.1322 H   0  0  0  0  0
   13.4666   -2.0670   -0.0505 H   0  0  0  0  0
    9.8459   -4.5499    2.8622 H   0  0  0  0  0
    9.1557   -0.2065   -1.5717 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 27  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 21  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 15 50  1  0  0  0
 16 33  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 30  1  0  0  0
 18 19  1  0  0  0
 18 26  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 22 56  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 24 25  1  0  0  0
 24 58  1  0  0  0
 24 59  1  0  0  0
 25 60  1  0  0  0
 25 61  1  0  0  0
 26 29  1  0  0  0
 26 27  1  0  0  0
 26 62  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 63  1  0  0  0
 33 64  1  0  0  0
 34 65  1  0  0  0
 35 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL297933

>  <PubChem CID>
44292892

>  <Formula>
C29H31NO5

>  <Molecular Weight>
473.569000

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

>  <XlogP>
3.700

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC2=C1CC3(C2)CC4(C5CC6=C7C4(CCN5CC8CC8)C(C3=O)OC7=C(C=C6)O)O

>  <Isomeric SMILES>
COC1=CC=CC2=C1CC3(C2)C[C@]4(C5CC6=C7C4(CCN5CC8CC8)C(C3=O)OC7=C(C=C6)O)O

>  <InChI Std. ID>
InChI=1S/C29H31NO5/c1-34-21-4-2-3-18-12-27(13-19(18)21)15-29(33)22-11-17-7-8-20(31)24-23(17)28(29,26(35-24)25(27)32)9-10-30(22)14-16-5-6-16/h2-4,7-8,16,22,26,31,33H,5-6,9-15H2,1H3/t22?,26?,27?,28?,29-/m1/s1

>  <InChI Key>
CYGKSTHZZXBEKA-ZYRCJVDNSA-N

