
 CHEMBL371751

 58 62  0  0  0  0  0  0  0  0999 V2000
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    1.5379    0.5894    4.3970 N   0  0  0  0  0
    0.7005    0.9009    5.4223 C   0  0  0  0  0
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    3.2473    3.1120   -2.3482 O   0  0  0  0  0
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    1.2662   -1.0853   -1.8174 H   0  0  0  0  0
    1.5747    1.0068    0.4034 H   0  0  0  0  0
    3.5755   -0.6421   -1.2262 H   0  0  0  0  0
    4.9144    1.0791   -1.6243 H   0  0  0  0  0
    5.2813    3.0547   -0.2190 H   0  0  0  0  0
    3.9132    2.6621    0.7845 H   0  0  0  0  0
    5.3346    1.6961    2.1815 H   0  0  0  0  0
    7.2798    2.7905    1.1337 H   0  0  0  0  0
    7.4571    1.4422    0.0114 H   0  0  0  0  0
    7.7058    1.3695    3.0589 H   0  0  0  0  0
    9.0012    1.1366    1.8902 H   0  0  0  0  0
    8.1729   -1.0093    2.9190 H   0  0  0  0  0
    8.0763   -0.9877    1.1619 H   0  0  0  0  0
    5.7699   -0.5656    3.1240 H   0  0  0  0  0
    6.0178   -1.9455    2.0520 H   0  0  0  0  0
    5.8939   -0.4552    0.0802 H   0  0  0  0  0
    3.8625   -1.5965    0.7620 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL371751

>  <PubChem CID>
11502697

>  <Formula>
C26H28ClNO2

>  <Molecular Weight>
421.965000

>  <IUPAC Name>
(3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-[5-(4-chlorophenyl)pyridin-2-yl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1C2C(CC3CCCCC3C2C=CC4=NC=C(C=C4)C5=CC=C(C=C5)Cl)C(=O)O1

>  <Isomeric SMILES>
C[C@@H]1[C@@H]2[C@@H](C[C@@H]3CCCC[C@H]3[C@@H]2/C=C/C4=NC=C(C=C4)C5=CC=C(C=C5)Cl)C(=O)O1

>  <InChI Std. ID>
InChI=1S/C26H28ClNO2/c1-16-25-23(22-5-3-2-4-18(22)14-24(25)26(29)30-16)13-12-21-11-8-19(15-28-21)17-6-9-20(27)10-7-17/h6-13,15-16,18,22-25H,2-5,14H2,1H3/b13-12+/t16-,18+,22-,23+,24-,25+/m1/s1

>  <InChI Key>
APCDHORXRPILDB-NWLSSWCYSA-N

