
 CHEMBL610286

 74 80  0  0  0  0  0  0  0  0999 V2000
    6.3536   -1.2895    4.2479 C   0  0  0  0  0
    6.4983   -0.0690    3.5239 O   0  0  0  0  0
    6.5155   -0.2082    2.1624 C   0  0  0  0  0
    6.3654   -1.2642    1.5650 O   0  0  0  0  0
    6.7583    1.1579    1.5392 C   0  0  0  0  0
    6.9406    1.1037    0.1259 O   0  0  0  0  0
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    7.5100    3.4945    0.1274 C   0  0  0  0  0
    8.1926    4.5019   -0.4984 C   0  0  0  0  0
    9.0579    4.2352   -1.7402 C   0  0  0  0  0
   10.0975    5.4563   -2.3113 C   0  0  0  0  0
    9.8668    6.9373   -1.5371 C   0  0  0  0  0
    8.9594    6.2470   -0.6199 C   0  0  0  0  0
    7.9496    6.0052    0.3792 C   0  0  0  0  0
    8.4285    7.4252    1.0220 C   0  0  0  0  0
    9.5203    8.3978    0.3390 C   0  0  0  0  0
   10.5658    7.7547   -0.5354 N   0  0  0  0  0
   11.4346    8.7764   -1.1217 C   0  0  0  0  0
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    7.7616    5.1063    1.6272 C   0  0  0  0  0
    6.9974    3.9130    1.3139 O   0  0  0  0  0
    9.0709    4.7248    2.3282 C   0  0  0  0  0
    9.0852    4.0186    3.3383 O   0  0  0  0  0
   10.3467    5.2932    1.7632 C   0  0  0  0  0
   10.3361    5.2935    0.2301 C   0  0  0  0  0
    7.7401    6.3776   -1.7932 N   0  0  0  0  0
    6.9288    7.4594   -2.0542 C   0  0  0  0  0
    6.9946    8.5503   -1.5132 O   0  0  0  0  0
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    4.5123    7.7559   -5.0273 C   0  0  0  0  0
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    3.7246    8.2106   -7.2853 C   0  0  0  0  0
    2.7923    7.1821   -7.1726 C   0  0  0  0  0
    2.6993    6.4462   -5.9952 C   0  0  0  0  0
    3.5506    6.7382   -4.9249 C   0  0  0  0  0
    1.7482    6.8207   -8.4909 Cl  0  0  0  0  0
    9.0217    2.9671   -2.2891 C   0  0  0  0  0
    8.2349    1.9874   -1.6361 C   0  0  0  0  0
    6.2426   -1.0393    5.3069 H   0  0  0  0  0
    7.2513   -1.9036    4.1296 H   0  0  0  0  0
    5.4613   -1.8341    3.9260 H   0  0  0  0  0
    7.6630    1.5495    2.0212 H   0  0  0  0  0
    5.8768    1.7671    1.7672 H   0  0  0  0  0
   11.1353    5.1158   -2.2263 H   0  0  0  0  0
    9.8609    5.5829   -3.3755 H   0  0  0  0  0
    9.4723    7.6187   -2.3029 H   0  0  0  0  0
    7.5082    8.0229    1.1051 H   0  0  0  0  0
    8.7385    7.3075    2.0670 H   0  0  0  0  0
    8.9864    9.1699   -0.2270 H   0  0  0  0  0
   10.0323    8.9185    1.1588 H   0  0  0  0  0
   11.9790    9.2792   -0.3130 H   0  0  0  0  0
   10.8514    9.5440   -1.6461 H   0  0  0  0  0
   12.8779    7.2486   -1.6343 H   0  0  0  0  0
   11.4670    8.8736   -3.9247 H   0  0  0  0  0
   12.5802    7.4533   -4.1543 H   0  0  0  0  0
   14.4082    8.7029   -2.9530 H   0  0  0  0  0
   13.2905   10.1183   -2.7160 H   0  0  0  0  0
    7.1562    5.6460    2.3669 H   0  0  0  0  0
   10.5448    6.2829    2.1785 H   0  0  0  0  0
   11.1707    4.6505    2.0990 H   0  0  0  0  0
   11.3186    5.6895   -0.0657 H   0  0  0  0  0
   10.4328    4.2340   -0.0407 H   0  0  0  0  0
    7.5415    5.5700   -2.3730 H   0  0  0  0  0
    5.6977    6.0897   -3.2488 H   0  0  0  0  0
    5.7275    9.1197   -3.8129 H   0  0  0  0  0
    5.3046    9.3019   -6.3241 H   0  0  0  0  0
    3.7942    8.7898   -8.2025 H   0  0  0  0  0
    1.9679    5.6480   -5.8996 H   0  0  0  0  0
    3.4451    6.1600   -4.0097 H   0  0  0  0  0
    9.5976    2.7085   -3.1721 H   0  0  0  0  0
    8.2166    0.9786   -2.0517 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
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  6  7  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8 23  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
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 35 36  2  0  0  0
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 36 37  1  0  0  0
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 41 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL610286

>  <PubChem CID>
10817001

>  <Formula>
C32H33ClN2O6

>  <Molecular Weight>
577.074000

>  <IUPAC Name>
methyl 2-[[(4R,4aS,7aR,12bR)-4a-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-(cyclopropylmethyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-yl]oxy]acetate

>  <XlogP>
4.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC(=O)COC1=C2C3=C(CC4C5(C3(CCN4CC6CC6)C(O2)C(=O)CC5)NC(=O)C=CC7=CC=C(C=C7)Cl)C=C1

>  <Isomeric SMILES>
COC(=O)COC1=C2C3=C(C[C@@H]4[C@]5([C@]3(CCN4CC6CC6)[C@@H](O2)C(=O)CC5)NC(=O)/C=C/C7=CC=C(C=C7)Cl)C=C1

>  <InChI Std. ID>
InChI=1S/C32H33ClN2O6/c1-39-27(38)18-40-24-10-7-21-16-25-32(34-26(37)11-6-19-4-8-22(33)9-5-19)13-12-23(36)30-31(32,28(21)29(24)41-30)14-15-35(25)17-20-2-3-20/h4-11,20,25,30H,2-3,12-18H2,1H3,(H,34,37)/b11-6+/t25-,30+,31+,32-/m1/s1

>  <InChI Key>
DIFNRVFIVBFMQU-KNJNRNFYSA-N

