
 CHEMBL1923624

 75 78  0  0  0  0  0  0  0  0999 V2000
    0.9175   -0.2038    1.2571 C   0  0  0  0  0
    2.3286    0.1148    0.7603 C   0  0  0  0  0
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    3.1068   -1.8025    2.0725 O   0  0  0  0  0
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    5.5376   -1.9974    0.6091 C   0  0  0  0  0
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    6.7694   -0.7823   -1.0903 O   0  0  0  0  0
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    9.2749   -1.3276    0.0894 C   0  0  0  0  0
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    9.2486    1.0118    1.0971 C   0  0  0  0  0
    9.9787    2.1594    1.7731 C   0  0  0  0  0
   11.2824    2.0492    2.2801 C   0  0  0  0  0
   11.9272    3.1514    2.8494 C   0  0  0  0  0
   11.2837    4.3831    2.9152 C   0  0  0  0  0
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    5.2436    4.0086    0.7000 N   0  0  0  0  0
    3.8250    3.6859    0.4719 C   0  0  0  0  0
    3.6142    2.1549    0.2702 C   0  0  0  0  0
    4.1197    1.5719   -0.6970 O   0  0  0  0  0
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    3.4078    5.9467   -0.8141 C   0  0  0  0  0
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    6.0889   -5.2790    1.1638 C   0  0  0  0  0
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    8.0211   -5.6751   -0.8186 C   0  0  0  0  0
    7.0891   -4.6420   -0.9415 C   0  0  0  0  0
    6.9841   -7.1188    2.3391 F   0  0  0  0  0
    0.5765   -1.1631    0.8519 H   0  0  0  0  0
    0.2102    0.5696    0.9393 H   0  0  0  0  0
    0.8693   -0.2800    2.3484 H   0  0  0  0  0
    2.2834    0.0824   -0.3374 H   0  0  0  0  0
    4.6397   -0.2516   -0.2466 H   0  0  0  0  0
    5.7065   -2.1656    1.6793 H   0  0  0  0  0
    7.9593   -2.3324    1.4222 H   0  0  0  0  0
    9.1709   -0.9277   -0.9247 H   0  0  0  0  0
    9.8714   -2.2434    0.0195 H   0  0  0  0  0
   10.9910   -0.1515    0.5416 H   0  0  0  0  0
   10.1518   -0.7462    1.9788 H   0  0  0  0  0
    8.3167    0.8367    1.6504 H   0  0  0  0  0
    8.9763    1.3448    0.0869 H   0  0  0  0  0
   11.8268    1.1104    2.2368 H   0  0  0  0  0
   12.9413    3.0488    3.2281 H   0  0  0  0  0
   11.7962    5.2450    3.3347 H   0  0  0  0  0
    9.5014    5.4826    2.4697 H   0  0  0  0  0
    7.1971    5.2639    2.0375 H   0  0  0  0  0
    7.3973    4.0386    3.3237 H   0  0  0  0  0
    5.0678    4.1341    2.7919 H   0  0  0  0  0
    5.7012    2.5837    2.1809 H   0  0  0  0  0
    5.8151    3.5177    0.0052 H   0  0  0  0  0
    3.2067    4.0768    1.2839 H   0  0  0  0  0
    2.6534    1.0699    3.2112 H   0  0  0  0  0
    1.4772    2.2520    2.5603 H   0  0  0  0  0
    3.1742    2.7077    2.8381 H   0  0  0  0  0
    3.8476    3.9555   -1.6890 H   0  0  0  0  0
    1.4676    5.1760   -0.0554 H   0  0  0  0  0
    1.6256    5.1306   -1.8673 H   0  0  0  0  0
    3.7757    6.4443   -1.7045 H   0  0  0  0  0
    3.6239    6.4755    0.1071 H   0  0  0  0  0
    4.9368   -3.1179   -1.1572 H   0  0  0  0  0
    4.1531   -3.6476    0.3043 H   0  0  0  0  0
    5.3445   -5.1562    1.9464 H   0  0  0  0  0
    8.6976   -7.3247    0.4001 H   0  0  0  0  0
    8.7698   -5.8260   -1.5926 H   0  0  0  0  0
    7.1286   -3.9957   -1.8182 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
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  2  3  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1923624

>  <PubChem CID>
56926681

>  <Formula>
C29H37FN4O4

>  <Molecular Weight>
524.637000

>  <IUPAC Name>
(7R,10R,13S)-13-cyclopropyl-7-[(3-fluorophenyl)methyl]-10,11-dimethyl-17-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-6,9,12-trione

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1C(=O)NC(C(=O)NCCCC2=CC=CC=C2OCCNC(C(=O)N1C)C3CC3)CC4=CC(=CC=C4)F

>  <Isomeric SMILES>
C[C@@H]1C(=O)N[C@@H](C(=O)NCCCC2=CC=CC=C2OCCN[C@H](C(=O)N1C)C3CC3)CC4=CC(=CC=C4)F

>  <InChI Std. ID>
InChI=1S/C29H37FN4O4/c1-19-27(35)33-24(18-20-7-5-10-23(30)17-20)28(36)32-14-6-9-21-8-3-4-11-25(21)38-16-15-31-26(22-12-13-22)29(37)34(19)2/h3-5,7-8,10-11,17,19,22,24,26,31H,6,9,12-16,18H2,1-2H3,(H,32,36)(H,33,35)/t19-,24-,26+/m1/s1

>  <InChI Key>
ADIOQAYPSGHDFT-OXTYCOSGSA-N

