
 CHEMBL302029

 84 90  0  0  0  0  0  0  0  0999 V2000
    2.0124    1.3360    1.0098 C   0  0  0  0  0
    3.1346    0.6080    0.5273 O   0  0  0  0  0
    4.0997    1.2934   -0.1597 C   0  0  0  0  0
    4.0757    2.6858   -0.3676 C   0  0  0  0  0
    5.0092    3.3145   -1.2055 C   0  0  0  0  0
    6.0072    2.5438   -1.7916 C   0  0  0  0  0
    6.0875    1.1802   -1.5456 C   0  0  0  0  0
    5.1484    0.5441   -0.7180 C   0  0  0  0  0
    5.3036   -0.9320   -0.6347 C   0  0  0  0  0
    5.4528   -1.5115   -1.7158 O   0  0  0  0  0
    5.3855   -1.6205    0.5835 N   0  0  0  0  0
    5.0969   -1.0583    1.8987 C   0  0  0  0  0
    5.8182   -1.6700    3.1048 C   0  0  0  0  0
    6.2979   -3.1221    2.9394 C   0  0  0  0  0
    5.5942   -3.8137    1.7719 C   0  0  0  0  0
    5.7245   -3.0333    0.4794 C   0  0  0  0  0
    7.7760   -3.3220    2.9140 N   0  0  0  0  0
    8.3462   -4.5041    3.4982 C   0  0  0  0  0
    7.6386   -5.4116    4.3026 C   0  0  0  0  0
    8.2630   -6.5433    4.8444 C   0  0  0  0  0
    9.6009   -6.7995    4.5788 C   0  0  0  0  0
   10.3137   -5.9242    3.7688 C   0  0  0  0  0
    9.6907   -4.7804    3.2401 C   0  0  0  0  0
   10.4321   -3.8998    2.2986 C   0  0  0  0  0
    9.9416   -2.5687    2.3258 O   0  0  0  0  0
    8.5948   -2.3826    2.2634 C   0  0  0  0  0
    8.1822   -1.3633    1.7152 O   0  0  0  0  0
    6.9278    3.0831   -2.5982 F   0  0  0  0  0
    4.8756    4.6723   -1.3237 O   0  0  0  0  0
    5.1145    5.2650   -2.6203 C   0  0  0  0  0
    3.9740    6.2702   -2.8580 C   0  0  0  0  0
    4.3442    7.5603   -3.5882 C   0  0  0  0  0
    5.6068    7.5266   -4.3283 N   0  0  0  0  0
    6.6602    7.2163   -3.3584 C   0  0  0  0  0
    6.5320    5.8512   -2.6920 C   0  0  0  0  0
    5.6111    6.7117   -5.5698 C   0  0  0  0  0
    6.9546    6.7941   -6.3339 C   0  0  0  0  0
    7.2395    8.2257   -6.7833 C   0  0  0  0  0
    6.1295    8.7811   -7.6756 C   0  0  0  0  0
    4.7645    8.1718   -7.4818 C   0  0  0  0  0
    4.5329    7.1526   -6.5512 C   0  0  0  0  0
    3.2682    6.5464   -6.5514 C   0  0  0  0  0
    2.2819    6.9911   -7.4233 C   0  0  0  0  0
    2.5940    8.0259   -8.2834 C   0  0  0  0  0
    3.8072    8.6133   -8.3400 N   0  0  0  0  0
    2.3058    2.0036    1.8265 H   0  0  0  0  0
    1.2947    0.6130    1.4092 H   0  0  0  0  0
    1.5122    1.8860    0.2062 H   0  0  0  0  0
    3.3165    3.3135    0.0896 H   0  0  0  0  0
    6.8793    0.6065   -2.0220 H   0  0  0  0  0
    4.0199   -1.2082    2.0451 H   0  0  0  0  0
    5.2775    0.0193    1.9024 H   0  0  0  0  0
    6.6211   -1.0112    3.4525 H   0  0  0  0  0
    5.0974   -1.6444    3.9361 H   0  0  0  0  0
    5.9361   -3.5998    3.8526 H   0  0  0  0  0
    5.9778   -4.8305    1.6256 H   0  0  0  0  0
    4.5277   -3.9147    2.0125 H   0  0  0  0  0
    6.7516   -3.0955    0.0987 H   0  0  0  0  0
    5.0846   -3.4940   -0.2834 H   0  0  0  0  0
    6.5931   -5.2816    4.5558 H   0  0  0  0  0
    7.6967   -7.2248    5.4748 H   0  0  0  0  0
   10.0849   -7.6809    4.9928 H   0  0  0  0  0
   11.3566   -6.1368    3.5439 H   0  0  0  0  0
   11.4908   -3.8529    2.5752 H   0  0  0  0  0
   10.3653   -4.2844    1.2746 H   0  0  0  0  0
    5.0134    4.4956   -3.3986 H   0  0  0  0  0
    3.4941    6.5359   -1.9068 H   0  0  0  0  0
    3.1927    5.7537   -3.4308 H   0  0  0  0  0
    3.5093    7.9020   -4.2088 H   0  0  0  0  0
    4.4251    8.3575   -2.8343 H   0  0  0  0  0
    7.6591    7.3272   -3.7942 H   0  0  0  0  0
    6.6433    7.9840   -2.5719 H   0  0  0  0  0
    7.1532    5.1615   -3.2751 H   0  0  0  0  0
    6.9857    5.8892   -1.6943 H   0  0  0  0  0
    5.4461    5.6536   -5.3359 H   0  0  0  0  0
    7.7852    6.4175   -5.7281 H   0  0  0  0  0
    6.9173    6.1414   -7.2178 H   0  0  0  0  0
    8.1948    8.2683   -7.3199 H   0  0  0  0  0
    7.3589    8.8741   -5.9072 H   0  0  0  0  0
    6.4136    8.6092   -8.7221 H   0  0  0  0  0
    6.0631    9.8673   -7.5408 H   0  0  0  0  0
    3.0461    5.7334   -5.8662 H   0  0  0  0  0
    1.2945    6.5447   -7.4286 H   0  0  0  0  0
    1.8583    8.4176   -8.9795 H   0  0  0  0  0
  1  2  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 49  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7 50  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
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 12 52  1  0  0  0
 13 14  1  0  0  0
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 14 15  1  0  0  0
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 15 16  1  0  0  0
 15 56  1  0  0  0
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 16 59  1  0  0  0
 17 26  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
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 21 22  1  0  0  0
 21 62  1  0  0  0
 22 23  2  0  0  0
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 23 24  1  0  0  0
 24 25  1  0  0  0
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 26 27  2  0  0  0
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 44 84  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL302029

>  <PubChem CID>
10722476

>  <Formula>
C35H39FN4O5

>  <Molecular Weight>
614.718000

>  <IUPAC Name>
1-[1-[5-fluoro-2-methoxy-4-[1-(5,6,7,8-tetrahydroquinolin-5-yl)piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

>  <XlogP>
4.800

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC(=C(C=C1C(=O)N2CCC(CC2)N3C4=CC=CC=C4COC3=O)F)OC5CCN(CC5)C6CCCC7=C6C=CC=N7

>  <Isomeric SMILES>
COC1=CC(=C(C=C1C(=O)N2CCC(CC2)N3C4=CC=CC=C4COC3=O)F)OC5CCN(CC5)C6CCCC7=C6C=CC=N7

>  <InChI Std. ID>
InChI=1S/C35H39FN4O5/c1-43-32-21-33(45-25-13-18-38(19-14-25)31-10-4-8-29-26(31)7-5-15-37-29)28(36)20-27(32)34(41)39-16-11-24(12-17-39)40-30-9-3-2-6-23(30)22-44-35(40)42/h2-3,5-7,9,15,20-21,24-25,31H,4,8,10-14,16-19,22H2,1H3

>  <InChI Key>
ADMOZSRFKYYPSU-UHFFFAOYSA-N

