
 CHEMBL378753

 60 65  0  0  0  0  0  0  0  0999 V2000
    1.8246   -1.6511    1.4730 C   0  0  0  0  0
    2.5083   -0.9511    0.5572 C   0  0  0  0  0
    2.1157    0.4021    0.0401 C   0  0  0  0  0
    3.1242    1.4085    0.3851 N   0  0  0  0  0
    3.0191    2.5964   -0.4696 C   0  0  0  0  0
    4.1350    3.6143   -0.1734 C   0  0  0  0  0
    4.3311    3.8451    1.3523 C   0  0  0  0  0
    5.3744    4.8887    1.7360 C   0  0  0  0  0
    6.6779    4.3028    1.1954 C   0  0  0  0  0
    7.4841    4.8787    0.3585 N   0  0  0  0  0
    7.1302    6.1091   -0.1060 N   0  0  0  0  0
    7.9986    6.8284   -0.9120 C   0  0  0  0  0
    9.1302    6.4843   -1.2365 O   0  0  0  0  0
    7.4774    8.1461   -1.3597 C   0  0  0  0  0
    8.3700    9.2211   -1.4535 C   0  0  0  0  0
    7.9124   10.4736   -1.8632 C   0  0  0  0  0
    6.5687   10.6519   -2.1927 C   0  0  0  0  0
    5.6794    9.5788   -2.1199 C   0  0  0  0  0
    6.1306    8.3243   -1.7057 C   0  0  0  0  0
    7.0218    2.9023    1.7327 C   0  0  0  0  0
    5.8364    1.9012    1.6477 C   0  0  0  0  0
    4.5006    2.5358    2.1137 C   0  0  0  0  0
    3.1789    1.7382    1.8345 C   0  0  0  0  0
    1.9042    2.5377    2.3861 C   0  0  0  0  0
    1.9845    4.0482    2.2820 C   0  0  0  0  0
    3.1669    4.6026    1.8403 C   0  0  0  0  0
    3.4656    5.9517    1.8071 C   0  0  0  0  0
    2.4986    6.8528    2.1652 C   0  0  0  0  0
    1.2567    6.3562    2.5875 C   0  0  0  0  0
    1.0032    4.9600    2.6616 C   0  0  0  0  0
    2.7195    8.1923    2.1532 O   0  0  0  0  0
    4.7818    6.1738    1.4274 O   0  0  0  0  0
    4.6748    2.7424    3.5280 O   0  0  0  0  0
    2.1778   -2.6246    1.7984 H   0  0  0  0  0
    0.9197   -1.2649    1.9292 H   0  0  0  0  0
    3.4165   -1.3777    0.1362 H   0  0  0  0  0
    1.1131    0.6873    0.3757 H   0  0  0  0  0
    2.0507    0.3028   -1.0515 H   0  0  0  0  0
    2.0352    3.0706   -0.3700 H   0  0  0  0  0
    3.1121    2.3045   -1.5233 H   0  0  0  0  0
    5.0625    3.2488   -0.6299 H   0  0  0  0  0
    3.9020    4.5514   -0.6965 H   0  0  0  0  0
    5.5513    4.9265    2.8249 H   0  0  0  0  0
    6.2697    6.5386    0.2232 H   0  0  0  0  0
    9.4197    9.0804   -1.2043 H   0  0  0  0  0
    8.6063   11.3077   -1.9311 H   0  0  0  0  0
    6.2166   11.6276   -2.5198 H   0  0  0  0  0
    4.6380    9.7188   -2.3985 H   0  0  0  0  0
    5.4323    7.4918   -1.6890 H   0  0  0  0  0
    7.3219    3.0258    2.7801 H   0  0  0  0  0
    7.8838    2.5004    1.1893 H   0  0  0  0  0
    5.7693    1.5322    0.6188 H   0  0  0  0  0
    6.0745    1.0323    2.2741 H   0  0  0  0  0
    3.2390    0.8094    2.4146 H   0  0  0  0  0
    0.9856    2.1922    1.9018 H   0  0  0  0  0
    1.8049    2.2928    3.4517 H   0  0  0  0  0
    0.4798    7.0565    2.8880 H   0  0  0  0  0
    0.0380    4.6154    3.0265 H   0  0  0  0  0
    3.6479    8.3231    1.8865 H   0  0  0  0  0
    3.8843    3.1725    3.8985 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 23  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 22  1  0  0  0
  7  8  1  0  0  0
  7 26  1  0  0  0
  8 32  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 20  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
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 26 27  1  0  0  0
 27 32  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
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 30 58  1  0  0  0
 31 59  1  0  0  0
 33 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL378753

>  <PubChem CID>
44414890

>  <Formula>
C26H27N3O4

>  <Molecular Weight>
445.519000

>  <IUPAC Name>
N-[(E)-[(7aS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-ylidene]amino]benzamide

>  <XlogP>
3.500

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C=CCN1CCC23C4C(=NNC(=O)C5=CC=CC=C5)CCC2(C1CC6=C3C(=C(C=C6)O)O4)O

>  <Isomeric SMILES>
C=CCN1CCC23[C@H]4/C(=N/NC(=O)C5=CC=CC=C5)/CCC2(C1CC6=C3C(=C(C=C6)O)O4)O

>  <InChI Std. ID>
InChI=1S/C26H27N3O4/c1-2-13-29-14-12-25-21-17-8-9-19(30)22(21)33-23(25)18(10-11-26(25,32)20(29)15-17)27-28-24(31)16-6-4-3-5-7-16/h2-9,20,23,30,32H,1,10-15H2,(H,28,31)/b27-18+/t20?,23-,25?,26?/m1/s1

>  <InChI Key>
AKXCFAYOTIEFOH-SOJWNWKASA-N

