
 CHEMBL3109584

 71 75  0  0  0  0  0  0  0  0999 V2000
    1.8166   -0.1387    1.9325 C   0  0  0  0  0
    2.1355    0.0010    0.4545 C   0  0  0  0  0
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    7.5812    4.6696    5.5248 N   0  0  0  0  0
    6.9335    5.0721    6.6469 C   0  0  0  0  0
    7.0881    4.5054    7.9125 C   0  0  0  0  0
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    5.8330    4.1029   10.0498 C   0  0  0  0  0
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    6.1184    6.3693    9.3010 C   0  0  0  0  0
    4.6610    3.6968   12.0562 F   0  0  0  0  0
   10.8213    5.6669    2.1247 C   0  0  0  0  0
   11.4764    6.4664    1.1195 O   0  0  0  0  0
   11.0383    6.1047   -0.1204 C   0  0  0  0  0
   11.2721    6.7302   -1.1400 O   0  0  0  0  0
    9.6895    6.5222    2.6833 C   0  0  0  0  0
    1.1976   -1.0244    2.1064 H   0  0  0  0  0
    1.2765    0.7351    2.3107 H   0  0  0  0  0
    2.7359   -0.2431    2.5188 H   0  0  0  0  0
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    2.6536   -0.9013    0.1120 H   0  0  0  0  0
    3.8384    0.1919   -1.3965 H   0  0  0  0  0
    4.1552    2.9869   -1.5539 H   0  0  0  0  0
    5.2195    1.7529   -2.2494 H   0  0  0  0  0
    5.3414    2.8864    0.5994 H   0  0  0  0  0
    7.2051    0.8276   -0.6895 H   0  0  0  0  0
    6.0153    0.4682    0.5598 H   0  0  0  0  0
    7.0836    1.9660    2.1395 H   0  0  0  0  0
    8.2495    0.7880    1.5457 H   0  0  0  0  0
    9.2136    2.3557   -0.0042 H   0  0  0  0  0
    7.2680    4.4839    0.9890 H   0  0  0  0  0
    6.1928    4.4176   -1.1671 H   0  0  0  0  0
    7.2818    3.1586   -1.7472 H   0  0  0  0  0
    8.4404    6.0345   -0.1311 H   0  0  0  0  0
    8.7161    5.0282   -1.5143 H   0  0  0  0  0
   10.7065    4.1081   -0.7390 H   0  0  0  0  0
   11.4971    3.8562    1.3241 H   0  0  0  0  0
   10.1811    2.4044    2.1654 H   0  0  0  0  0
    7.9892    4.3346    3.0911 H   0  0  0  0  0
    9.9688    2.5091    4.5564 H   0  0  0  0  0
    6.2454    5.8974    6.4789 H   0  0  0  0  0
    8.1858    2.9393    8.9332 H   0  0  0  0  0
    9.3645    2.1633    6.9206 H   0  0  0  0  0
    5.9564    3.0288    9.9434 H   0  0  0  0  0
    4.3629    6.2700   12.2198 H   0  0  0  0  0
    5.2450    7.8998   10.5509 H   0  0  0  0  0
    6.5062    7.1067    8.5994 H   0  0  0  0  0
   11.5527    5.4832    2.9229 H   0  0  0  0  0
    8.8231    6.5476    2.0199 H   0  0  0  0  0
   10.0207    7.5606    2.8033 H   0  0  0  0  0
    9.3667    6.1775    3.6670 H   0  0  0  0  0
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  1 37  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3109584

>  <PubChem CID>
76317514

>  <Formula>
C30H35FN2O3

>  <Molecular Weight>
490.619000

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

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC(=O)NCC1CCC2C(C1)CC3C(C2C=CC4=NC=C(C=C4)C5=CC(=CC=C5)F)C(OC3=O)C

>  <Isomeric SMILES>
CCC(=O)NC[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@H]([C@H]2/C=C/C4=NC=C(C=C4)C5=CC(=CC=C5)F)[C@H](OC3=O)C

>  <InChI Std. ID>
InChI=1S/C30H35FN2O3/c1-3-28(34)33-16-19-7-11-25-22(13-19)15-27-29(18(2)36-30(27)35)26(25)12-10-24-9-8-21(17-32-24)20-5-4-6-23(31)14-20/h4-6,8-10,12,14,17-19,22,25-27,29H,3,7,11,13,15-16H2,1-2H3,(H,33,34)/b12-10+/t18-,19-,22+,25-,26+,27-,29+/m1/s1

>  <InChI Key>
BUSFETYTWADDLF-MOGHIBBESA-N

