
 CHEMBL2057753

 75 80  0  0  0  0  0  0  0  0999 V2000
    2.4725    6.6621   -0.5035 C   0  0  0  0  0
    3.1179    6.2455   -1.8310 C   0  0  0  0  0
    3.2284    4.7873   -1.9642 N   0  0  0  0  0
    4.3481    4.1100   -1.2834 C   0  0  0  0  0
    5.0004    4.8596   -0.1112 C   0  0  0  0  0
    4.0120    5.2773    0.8763 N   0  0  0  0  0
    3.4437    6.6078    0.6753 C   0  0  0  0  0
    3.4930    4.2772    1.6871 C   0  0  0  0  0
    3.9859    3.1540    1.7370 O   0  0  0  0  0
    2.3962    4.6413    2.4206 N   0  0  0  0  0
    1.6758    3.6928    3.2790 C   0  0  0  0  0
    2.5377    3.1011    4.4159 C   0  0  0  0  0
    2.5667    3.9707    5.6849 C   0  0  0  0  0
    3.0542    5.3953    5.4016 C   0  0  0  0  0
    1.7806    6.1715    5.0624 C   0  0  0  0  0
    0.6582    5.1339    5.1674 C   0  0  0  0  0
    0.4114    4.3714    3.8473 C   0  0  0  0  0
    1.1651    4.1350    6.1273 N   0  0  0  0  0
    1.0917    4.5623    7.5346 C   0  0  0  0  0
   -0.3222    4.7557    8.0424 C   0  0  0  0  0
   -1.2565    3.7098    7.9869 C   0  0  0  0  0
   -2.5593    3.8707    8.4893 C   0  0  0  0  0
   -2.9316    5.1108    9.0604 C   0  0  0  0  0
   -1.9976    6.1549    9.1075 C   0  0  0  0  0
   -0.7067    5.9785    8.6055 C   0  0  0  0  0
   -4.2277    5.2723    9.5725 C   0  0  0  0  0
   -5.1337    4.2198    9.5165 C   0  0  0  0  0
   -4.7828    2.9998    8.9561 C   0  0  0  0  0
   -3.4971    2.8247    8.4415 C   0  0  0  0  0
   -6.3667    4.3864   10.0141 F   0  0  0  0  0
    2.1712    4.1302   -2.6196 C   0  0  0  0  0
    1.1999    4.7575   -3.0519 O   0  0  0  0  0
    2.1291    2.6449   -2.7924 C   0  0  0  0  0
    3.2480    1.8402   -3.0191 C   0  0  0  0  0
    3.1133    0.4486   -3.1235 C   0  0  0  0  0
    1.8548   -0.1551   -3.1149 C   0  0  0  0  0
    0.7341    0.6480   -2.9058 C   0  0  0  0  0
    0.8664    2.0340   -2.7634 C   0  0  0  0  0
    1.7389   -1.5481   -3.0890 N   0  0  0  0  0
    2.1153    7.6951   -0.5953 H   0  0  0  0  0
    1.5961    6.0360   -0.2978 H   0  0  0  0  0
    4.1070    6.6960   -1.9676 H   0  0  0  0  0
    2.4978    6.6356   -2.6464 H   0  0  0  0  0
    3.9984    3.1410   -0.9183 H   0  0  0  0  0
    5.1194    3.9381   -2.0416 H   0  0  0  0  0
    5.7345    4.2007    0.3684 H   0  0  0  0  0
    5.5578    5.7368   -0.4592 H   0  0  0  0  0
    2.9383    6.9419    1.5872 H   0  0  0  0  0
    4.2722    7.3088    0.5174 H   0  0  0  0  0
    1.7953    5.2688    1.9119 H   0  0  0  0  0
    1.3725    2.8780    2.6090 H   0  0  0  0  0
    3.5654    2.9068    4.0947 H   0  0  0  0  0
    2.1153    2.1225    4.6847 H   0  0  0  0  0
    3.1880    3.4698    6.4364 H   0  0  0  0  0
    3.5189    5.8292    6.2950 H   0  0  0  0  0
    3.7978    5.4425    4.6002 H   0  0  0  0  0
    1.6358    6.9686    5.8015 H   0  0  0  0  0
    1.8324    6.6508    4.0805 H   0  0  0  0  0
   -0.2868    5.5950    5.4728 H   0  0  0  0  0
   -0.3410    3.5929    4.0359 H   0  0  0  0  0
   -0.0311    5.0501    3.1074 H   0  0  0  0  0
    1.6718    5.4744    7.7190 H   0  0  0  0  0
    1.5463    3.7858    8.1643 H   0  0  0  0  0
   -0.9559    2.7617    7.5433 H   0  0  0  0  0
   -2.2653    7.1157    9.5414 H   0  0  0  0  0
   -0.0019    6.8049    8.6609 H   0  0  0  0  0
   -4.5432    6.2097   10.0199 H   0  0  0  0  0
   -5.5077    2.1934    8.9241 H   0  0  0  0  0
   -3.2291    1.8655    8.0045 H   0  0  0  0  0
    4.2406    2.2627   -3.1124 H   0  0  0  0  0
    4.0083   -0.1609   -3.2199 H   0  0  0  0  0
   -0.2562    0.2047   -2.8462 H   0  0  0  0  0
   -0.0281    2.6373   -2.6185 H   0  0  0  0  0
    0.8388   -1.8928   -3.4082 H   0  0  0  0  0
    2.5153   -2.0397   -3.5191 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 48  1  0  0  0
  7 49  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 50  1  0  0  0
 11 17  1  0  0  0
 11 12  1  0  0  0
 11 51  1  0  0  0
 12 13  1  0  0  0
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 12 53  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 13 54  1  0  0  0
 14 15  1  0  0  0
 14 55  1  0  0  0
 14 56  1  0  0  0
 15 16  1  0  0  0
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 17 61  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 62  1  0  0  0
 19 63  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 64  1  0  0  0
 22 29  1  0  0  0
 22 23  2  0  0  0
 23 26  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 65  1  0  0  0
 25 66  1  0  0  0
 26 27  2  0  0  0
 26 67  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 68  1  0  0  0
 29 69  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 70  1  0  0  0
 35 36  2  0  0  0
 35 71  1  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 37 38  2  0  0  0
 37 72  1  0  0  0
 38 73  1  0  0  0
 39 74  1  0  0  0
 39 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2057753

>  <PubChem CID>
70686357

>  <Formula>
C31H36FN5O2

>  <Molecular Weight>
529.660000

>  <IUPAC Name>
4-(4-aminobenzoyl)-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,4-diazepane-1-carboxamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN(C1)C(=O)NC2CC3CCC(C2)N3CC4=CC5=C(C=C4)C=C(C=C5)F)C(=O)C6=CC=C(C=C6)N

>  <Isomeric SMILES>
C1CN(CCN(C1)C(=O)NC2C[C@H]3CC[C@H](C2)N3CC4=CC5=C(C=C4)C=C(C=C5)F)C(=O)C6=CC=C(C=C6)N

>  <InChI Std. ID>
InChI=1S/C31H36FN5O2/c32-25-7-4-23-16-21(2-3-24(23)17-25)20-37-28-10-11-29(37)19-27(18-28)34-31(39)36-13-1-12-35(14-15-36)30(38)22-5-8-26(33)9-6-22/h2-9,16-17,27-29H,1,10-15,18-20,33H2,(H,34,39)/t28-,29-/m1/s1

>  <InChI Key>
BCOXRTSTZIXWPV-FQLXRVMXSA-N

