
 CHEMBL2437067

 59 64  0  0  0  0  0  0  0  0999 V2000
   -1.2186    1.8661   -1.0280 C   0  0  0  0  0
   -0.1725    2.7639   -0.5436 N   0  0  0  0  0
    1.1587    2.2276   -0.8246 C   0  0  0  0  0
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    0.3492    5.6230    0.8365 C   0  0  0  0  0
    1.6251    5.1172    1.0206 C   0  0  0  0  0
    2.7158    5.9268    1.2410 C   0  0  0  0  0
    2.5987    7.2956    1.1690 C   0  0  0  0  0
    1.3444    7.8474    0.9129 C   0  0  0  0  0
    0.2158    7.0138    0.7669 C   0  0  0  0  0
    3.6679    8.1091    1.3806 O   0  0  0  0  0
    3.8377    5.2231    1.5940 O   0  0  0  0  0
    3.3091    3.8889    1.9447 C   0  0  0  0  0
    3.1267    3.7979    3.4963 C   0  0  0  0  0
    1.7033    3.6800    3.9859 C   0  0  0  0  0
    0.6788    3.2588    3.2293 C   0  0  0  0  0
    3.7864    2.6180    4.0466 N   0  0  0  0  0
    5.1373    2.5748    4.2779 C   0  0  0  0  0
    5.9101    3.4946    4.0584 O   0  0  0  0  0
    5.5717    1.2645    4.8260 C   0  0  0  0  0
    6.8563    1.0499    5.1503 C   0  0  0  0  0
    7.3546   -0.2201    5.7004 C   0  0  0  0  0
    6.8276   -1.4589    5.3099 C   0  0  0  0  0
    7.3433   -2.6454    5.8527 C   0  0  0  0  0
    8.3979   -2.6130    6.7716 C   0  0  0  0  0
    8.9384   -1.3830    7.1439 C   0  0  0  0  0
    8.4227   -0.1973    6.6089 C   0  0  0  0  0
    6.7646   -3.9336    5.4519 N   0  0  0  0  0
    7.2698   -4.9641    5.9185 O   0  0  0  0  0
    5.7983   -3.9141    4.6752 O   0  0  0  0  0
   -1.2133    0.9086   -0.4947 H   0  0  0  0  0
   -1.0936    1.6657   -2.0978 H   0  0  0  0  0
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    1.2910    2.1114   -1.9076 H   0  0  0  0  0
    1.2683    1.2235   -0.3934 H   0  0  0  0  0
    3.2058    2.5230   -0.3056 H   0  0  0  0  0
    2.4597    3.9422   -1.0197 H   0  0  0  0  0
    1.0787    1.8254    1.7700 H   0  0  0  0  0
   -1.2332    2.5884    1.2912 H   0  0  0  0  0
   -1.4897    4.8786    0.0221 H   0  0  0  0  0
   -1.3872    4.8698    1.7810 H   0  0  0  0  0
    1.2312    8.9269    0.8645 H   0  0  0  0  0
   -0.7634    7.4647    0.6245 H   0  0  0  0  0
    4.4215    7.5135    1.5573 H   0  0  0  0  0
    4.0838    3.1772    1.6337 H   0  0  0  0  0
    3.5822    4.6810    3.9618 H   0  0  0  0  0
    1.5276    3.9358    5.0289 H   0  0  0  0  0
   -0.3107    3.1578    3.6685 H   0  0  0  0  0
    3.2213    1.7951    4.2027 H   0  0  0  0  0
    4.8137    0.5048    4.9643 H   0  0  0  0  0
    7.5894    1.8470    5.0318 H   0  0  0  0  0
    6.0252   -1.5018    4.5769 H   0  0  0  0  0
    8.8077   -3.5263    7.1983 H   0  0  0  0  0
    9.7631   -1.3435    7.8528 H   0  0  0  0  0
    8.8610    0.7508    6.9182 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 20  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
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 13 46  1  0  0  0
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 17 18  1  0  0  0
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 24 25  2  0  0  0
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 26 27  2  0  0  0
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 29 30  1  0  0  0
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 30 31  2  0  0  0
 30 58  1  0  0  0
 31 59  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
M  CHG  2  32   1  34  -1
M  END

>  <Chemical Name>
CHEMBL2437067

>  <PubChem CID>
73346493

>  <Formula>
C26H25N3O5

>  <Molecular Weight>
459.502000

>  <IUPAC Name>
(E)-N-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl]-3-(3-nitrophenyl)prop-2-enamide

>  <XlogP>
2.700

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)NC(=O)C=CC6=CC(=CC=C6)[N+](=O)[O-]

>  <Isomeric SMILES>
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@@H](C=C4)NC(=O)/C=C/C6=CC(=CC=C6)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C26H25N3O5/c1-28-12-11-26-18-7-8-19(27-22(31)10-5-15-3-2-4-17(13-15)29(32)33)25(26)34-24-21(30)9-6-16(23(24)26)14-20(18)28/h2-10,13,18-20,25,30H,11-12,14H2,1H3,(H,27,31)/b10-5+/t18-,19+,20+,25-,26-/m0/s1

>  <InChI Key>
CTGAOJLPCFKBDX-WBBZJJEJSA-N

