
 CHEMBL2163544

 62 67  0  0  0  0  0  0  0  0999 V2000
    0.4835    2.1179    2.7132 C   0  0  0  0  0
    1.2323    1.6189    1.7219 C   0  0  0  0  0
    1.4574    2.2971    0.4002 C   0  0  0  0  0
    2.8688    2.6565    0.2097 N   0  0  0  0  0
    3.1219    3.0371   -1.1839 C   0  0  0  0  0
    4.6001    3.3533   -1.4116 C   0  0  0  0  0
    5.2551    4.2498   -0.3292 C   0  0  0  0  0
    6.7421    4.4390   -0.6802 C   0  0  0  0  0
    7.7001    3.4531    0.0477 C   0  0  0  0  0
    7.2015    2.8846    1.3939 C   0  0  0  0  0
    5.6987    2.5356    1.4226 C   0  0  0  0  0
    4.9001    3.7992    1.1006 C   0  0  0  0  0
    3.3332    3.7235    1.1328 C   0  0  0  0  0
    2.6978    5.1610    0.8572 C   0  0  0  0  0
    3.5917    6.1299    0.1025 C   0  0  0  0  0
    4.8078    5.6631   -0.3794 C   0  0  0  0  0
    5.8848    6.5042   -0.5467 C   0  0  0  0  0
    5.7135    7.8705   -0.5011 C   0  0  0  0  0
    4.4451    8.3831   -0.2304 C   0  0  0  0  0
    3.3879    7.5138    0.1067 C   0  0  0  0  0
    6.7663    8.7186   -0.6573 O   0  0  0  0  0
    7.0980    5.8493   -0.5296 O   0  0  0  0  0
    5.3195    4.7487    2.1088 O   0  0  0  0  0
    8.0108    2.2996   -0.8172 N   0  0  0  0  0
    8.9774    2.3585   -1.8026 C   0  0  0  0  0
    9.6258    3.3748   -2.0254 O   0  0  0  0  0
    9.2373    1.1130   -2.5913 C   0  0  0  0  0
    8.4018   -0.0137   -2.5513 C   0  0  0  0  0
    8.7149   -1.1672   -3.2792 C   0  0  0  0  0
    9.8112   -1.1421   -4.1464 C   0  0  0  0  0
   10.6450   -0.0277   -4.2036 C   0  0  0  0  0
   10.3660    1.0922   -3.4211 C   0  0  0  0  0
    7.8144   -2.2399   -3.3189 N   0  0  0  0  0
    0.3653    1.5731    3.6462 H   0  0  0  0  0
   -0.0095    3.0806    2.6296 H   0  0  0  0  0
    1.7153    0.6539    1.8539 H   0  0  0  0  0
    0.7893    3.1579    0.2777 H   0  0  0  0  0
    1.1591    1.5725   -0.3697 H   0  0  0  0  0
    2.5026    3.8871   -1.4952 H   0  0  0  0  0
    2.8531    2.2065   -1.8490 H   0  0  0  0  0
    5.1447    2.4015   -1.4659 H   0  0  0  0  0
    4.6987    3.8162   -2.4030 H   0  0  0  0  0
    6.8792    4.2837   -1.7616 H   0  0  0  0  0
    8.6512    3.9680    0.2336 H   0  0  0  0  0
    7.4235    3.6152    2.1815 H   0  0  0  0  0
    7.7748    1.9875    1.6622 H   0  0  0  0  0
    5.4848    1.7166    0.7280 H   0  0  0  0  0
    5.4481    2.1776    2.4285 H   0  0  0  0  0
    3.0554    3.4504    2.1584 H   0  0  0  0  0
    1.7275    5.0984    0.3556 H   0  0  0  0  0
    2.5028    5.6044    1.8436 H   0  0  0  0  0
    4.2998    9.4587   -0.1804 H   0  0  0  0  0
    2.4501    7.9335    0.4627 H   0  0  0  0  0
    7.5496    8.1427   -0.7509 H   0  0  0  0  0
    4.9881    4.4430    2.9709 H   0  0  0  0  0
    7.4992    1.4469   -0.6567 H   0  0  0  0  0
    7.4872   -0.0172   -1.9717 H   0  0  0  0  0
   10.0245   -1.9945   -4.7857 H   0  0  0  0  0
   11.5066   -0.0236   -4.8686 H   0  0  0  0  0
   11.0231    1.9593   -3.4755 H   0  0  0  0  0
    7.2669   -2.3551   -2.4716 H   0  0  0  0  0
    8.2350   -3.1154   -3.6193 H   0  0  0  0  0
  1  2  2  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4 13  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 16  1  0  0  0
  8 22  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 24  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 23  1  0  0  0
 13 14  1  0  0  0
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 14 15  1  0  0  0
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 14 51  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
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 23 55  1  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 29 30  2  0  0  0
 29 33  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 31 32  2  0  0  0
 31 59  1  0  0  0
 32 60  1  0  0  0
 33 61  1  0  0  0
 33 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2163544

>  <PubChem CID>
60195558

>  <Formula>
C26H29N3O4

>  <Molecular Weight>
447.535000

>  <IUPAC Name>
N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl]-3-aminobenzamide

>  <XlogP>
0.500

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C=CCN1CCC23C4C(CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)NC(=O)C6=CC(=CC=C6)N

>  <Isomeric SMILES>
C=CCN1CC[C@]23[C@@H]4[C@@H](CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O)NC(=O)C6=CC(=CC=C6)N

>  <InChI Std. ID>
InChI=1S/C26H29N3O4/c1-2-11-29-12-10-25-21-15-6-7-19(30)22(21)33-23(25)18(8-9-26(25,32)20(29)14-15)28-24(31)16-4-3-5-17(27)13-16/h2-7,13,18,20,23,30,32H,1,8-12,14,27H2,(H,28,31)/t18-,20-,23+,25+,26-/m1/s1

>  <InChI Key>
ANIPKBHQLXNORM-HJUABUFYSA-N

