
 CHEMBL555513

 62 66  0  0  0  0  0  0  0  0999 V2000
    1.0076    1.1833    0.4515 C   0  0  0  0  0
   -0.4351    1.7246    0.6368 C   0  0  0  0  0
   -1.4477    0.6625    0.4614 N   0  0  0  0  0
   -1.1757   -0.4532    1.3943 C   0  0  0  0  0
    0.1990   -1.0598    1.1103 C   0  0  0  0  0
    1.3492   -0.0380    1.3600 C   0  0  0  0  0
    1.5891    0.1740    2.8245 N   0  0  0  0  0
    2.0041   -0.9523    3.6466 C   0  0  0  0  0
    2.0975   -0.8073    5.0479 C   0  0  0  0  0
    1.8289    0.5094    5.6982 C   0  0  0  0  0
    1.5890    1.5226    4.7977 O   0  0  0  0  0
    1.4819    1.4038    3.4505 C   0  0  0  0  0
    1.3039    2.4242    2.8174 O   0  0  0  0  0
    2.4693   -1.8907    5.8588 C   0  0  0  0  0
    2.7826   -3.1228    5.2907 C   0  0  0  0  0
    2.7412   -3.2773    3.9085 C   0  0  0  0  0
    2.3644   -2.2104    3.0903 C   0  0  0  0  0
    3.2552   -4.4681    6.3127 Cl  0  0  0  0  0
   -2.7936    1.2383    0.6962 C   0  0  0  0  0
   -3.9023    0.2306    0.5014 C   0  0  0  0  0
   -4.6028   -0.0479    1.4598 O   0  0  0  0  0
   -4.1275   -0.3182   -0.7323 N   0  0  0  0  0
   -5.1276   -1.3042   -1.0579 C   0  0  0  0  0
   -5.4049   -1.5487   -2.4261 C   0  0  0  0  0
   -6.3601   -2.5060   -2.7647 C   0  0  0  0  0
   -7.0309   -3.2284   -1.7995 C   0  0  0  0  0
   -6.7865   -3.0270   -0.4488 C   0  0  0  0  0
   -5.8352   -2.0649   -0.0717 C   0  0  0  0  0
   -7.9481   -4.1601   -2.4607 C   0  0  0  0  0
   -8.8215   -5.1008   -1.9166 C   0  0  0  0  0
   -9.5922   -5.8822   -2.7955 C   0  0  0  0  0
   -9.4767   -5.7086   -4.1926 C   0  0  0  0  0
   -8.5892   -4.7527   -4.7197 C   0  0  0  0  0
   -7.8340   -3.9918   -3.8288 C   0  0  0  0  0
   -6.8393   -2.9482   -4.0744 C   0  0  0  0  0
   -6.4767   -2.5300   -5.1625 O   0  0  0  0  0
   -1.1522   -0.2655   -3.4019 Cl  0  0  0  0  0
    1.0662    0.8344   -0.6043 H   0  0  0  0  0
    1.7713    1.9846    0.5382 H   0  0  0  0  0
   -0.5957    2.5211   -0.1226 H   0  0  0  0  0
   -0.5865    2.1968    1.6238 H   0  0  0  0  0
   -1.2383   -0.1227    2.4560 H   0  0  0  0  0
   -1.9204   -1.2624    1.2343 H   0  0  0  0  0
    0.2841   -1.9791    1.7130 H   0  0  0  0  0
    0.2172   -1.3784    0.0443 H   0  0  0  0  0
    2.2998   -0.4450    0.9515 H   0  0  0  0  0
    0.9671    0.4211    6.3931 H   0  0  0  0  0
    2.7276    0.7935    6.2861 H   0  0  0  0  0
    2.5277   -1.7687    6.9340 H   0  0  0  0  0
    3.0041   -4.2282    3.4623 H   0  0  0  0  0
    2.3699   -2.3854    2.0269 H   0  0  0  0  0
   -2.9754    2.0839   -0.0028 H   0  0  0  0  0
   -2.8523    1.6399    1.7350 H   0  0  0  0  0
   -3.5447    0.0295   -1.5091 H   0  0  0  0  0
   -4.8897   -0.9991   -3.2042 H   0  0  0  0  0
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   -5.6601   -1.9555    0.9817 H   0  0  0  0  0
   -8.9043   -5.2304   -0.8452 H   0  0  0  0  0
  -10.2759   -6.6216   -2.3990 H   0  0  0  0  0
  -10.0737   -6.3156   -4.8607 H   0  0  0  0  0
   -8.4939   -4.6155   -5.7887 H   0  0  0  0  0
   -0.9145   -0.6452   -2.1026 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8 17  1  0  0  0
  8  9  2  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
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 19 20  1  0  0  0
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 19 53  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
 24 25  1  0  0  0
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 25 26  2  0  0  0
 25 35  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 56  1  0  0  0
 28 57  1  0  0  0
 29 34  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 31 32  2  0  0  0
 31 59  1  0  0  0
 32 33  1  0  0  0
 32 60  1  0  0  0
 33 34  2  0  0  0
 33 61  1  0  0  0
 34 35  1  0  0  0
 35 36  2  0  0  0
 37 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL555513

>  <PubChem CID>
10324939

>  <Formula>
C28H25Cl2N3O4

>  <Molecular Weight>
538.425000

>  <IUPAC Name>
2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-oxofluoren-2-yl)acetamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC1N2C3=C(COC2=O)C=C(C=C3)Cl)CC(=O)NC4=CC5=C(C=C4)C6=CC=CC=C6C5=O.Cl

>  <Isomeric SMILES>
C1CN(CCC1N2C3=C(COC2=O)C=C(C=C3)Cl)CC(=O)NC4=CC5=C(C=C4)C6=CC=CC=C6C5=O.Cl

>  <InChI Std. ID>
InChI=1S/C28H24ClN3O4.ClH/c29-18-5-8-25-17(13-18)16-36-28(35)32(25)20-9-11-31(12-10-20)15-26(33)30-19-6-7-22-21-3-1-2-4-23(21)27(34)24(22)14-19;/h1-8,13-14,20H,9-12,15-16H2,(H,30,33);1H

>  <InChI Key>
CXHGMWGKUCIKGC-UHFFFAOYSA-N

