
 CHEMBL3961456

 74 77  0  0  0  0  0  0  0  0999 V2000
    0.8977   -0.2000    1.0127 C   0  0  0  0  0
    2.3430    0.1619    0.6679 C   0  0  0  0  0
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    4.5570   -0.8932    0.6231 N   0  0  0  0  0
    5.6181   -1.8366    0.9749 C   0  0  0  0  0
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    9.9318    4.5548    2.2397 C   0  0  0  0  0
   11.2953    4.4836    2.5097 C   0  0  0  0  0
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   11.3546    2.2032    1.7339 N   0  0  0  0  0
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    7.2967   -4.6921   -0.0839 C   0  0  0  0  0
    9.2380   -7.0173    1.9079 F   0  0  0  0  0
    0.6431   -1.1839    0.6033 H   0  0  0  0  0
    0.2034    0.5344    0.5904 H   0  0  0  0  0
    0.7247   -0.2466    2.0926 H   0  0  0  0  0
    2.4263    0.0957   -0.4252 H   0  0  0  0  0
    4.7514   -0.2079   -0.1153 H   0  0  0  0  0
    5.7226   -1.8280    2.0665 H   0  0  0  0  0
    8.0136   -2.3168    1.7955 H   0  0  0  0  0
    9.3427   -1.2700   -0.6267 H   0  0  0  0  0
    9.9958   -2.3374    0.6213 H   0  0  0  0  0
   11.1090   -0.2025    0.7972 H   0  0  0  0  0
   10.1017   -0.4204    2.2284 H   0  0  0  0  0
    8.3320    1.0008    1.2234 H   0  0  0  0  0
    9.3089    1.2382   -0.2347 H   0  0  0  0  0
    9.4124    5.4913    2.4102 H   0  0  0  0  0
   11.8326    5.3385    2.9040 H   0  0  0  0  0
   13.0208    3.1948    2.4324 H   0  0  0  0  0
    7.1802    5.2486    2.0428 H   0  0  0  0  0
    7.3588    3.9974    3.3111 H   0  0  0  0  0
    5.0167    4.1770    2.8176 H   0  0  0  0  0
    5.5897    2.6264    2.1520 H   0  0  0  0  0
    5.7286    3.6445    0.0056 H   0  0  0  0  0
    3.1353    4.1441    1.3187 H   0  0  0  0  0
    2.3195    1.1449    3.1089 H   0  0  0  0  0
    1.2744    2.3704    2.3286 H   0  0  0  0  0
    2.9503    2.7556    2.8022 H   0  0  0  0  0
    3.7278    4.0951   -1.6638 H   0  0  0  0  0
    1.3566    5.2356    0.0404 H   0  0  0  0  0
    1.4786    5.2314   -1.7743 H   0  0  0  0  0
    3.6018    6.5854   -1.6264 H   0  0  0  0  0
    3.4882    6.5744    0.1885 H   0  0  0  0  0
    5.1737   -3.2402   -0.6261 H   0  0  0  0  0
    4.3150   -3.5801    0.8525 H   0  0  0  0  0
    5.5723   -4.5762    2.8613 H   0  0  0  0  0
    7.3335   -6.2177    3.4794 H   0  0  0  0  0
    9.0526   -5.9023   -0.4304 H   0  0  0  0  0
    7.3096   -4.2657   -1.0854 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
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  1 41  1  0  0  0
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 32 33  2  0  0  0
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 37 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3961456

>  <PubChem CID>
134155178

>  <Formula>
C28H36FN5O4

>  <Molecular Weight>
525.625000

>  <IUPAC Name>
13-cyclopropyl-7-[(4-fluorophenyl)methyl]-10,11-dimethyl-17-oxa-5,8,11,14,22-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-6,9,12-trione

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1C(=O)NC(C(=O)NCCCC2=C(C=CC=N2)OCCNC(C(=O)N1C)C3CC3)CC4=CC=C(C=C4)F

>  <Isomeric SMILES>
CC1C(=O)NC(C(=O)NCCCC2=C(C=CC=N2)OCCNC(C(=O)N1C)C3CC3)CC4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C28H36FN5O4/c1-18-26(35)33-23(17-19-7-11-21(29)12-8-19)27(36)32-14-3-5-22-24(6-4-13-30-22)38-16-15-31-25(20-9-10-20)28(37)34(18)2/h4,6-8,11-13,18,20,23,25,31H,3,5,9-10,14-17H2,1-2H3,(H,32,36)(H,33,35)

>  <InChI Key>
AVLZMCWGUMOQMM-UHFFFAOYSA-N

