
 CHEMBL257171

 69 73  0  0  0  0  0  0  0  0999 V2000
   10.7648    7.4383    0.7476 C   0  0  0  0  0
   10.1944    6.0774    1.0456 C   0  0  0  0  0
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    6.3388    5.3356   -1.7038 O   0  0  0  0  0
    4.8022    6.8989   -1.0003 N   0  0  0  0  0
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    3.2031    6.9767   -2.9208 C   0  0  0  0  0
    2.8395    7.3301   -4.2939 N   0  0  0  0  0
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    3.8553   10.3258   -4.2533 C   0  0  0  0  0
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    5.1951   11.0010   -6.1490 C   0  0  0  0  0
    6.3007   10.3680   -5.5882 C   0  0  0  0  0
    6.1818    9.7098   -4.3624 C   0  0  0  0  0
   10.0079    8.1101    0.3292 H   0  0  0  0  0
   11.5743    7.3587    0.0151 H   0  0  0  0  0
   11.1448    7.9000    1.6643 H   0  0  0  0  0
    8.2309    6.6467    0.3979 H   0  0  0  0  0
   11.0300    2.9747    2.1886 H   0  0  0  0  0
   12.6123    6.1038    2.5083 H   0  0  0  0  0
   13.0071    5.4186    0.9050 H   0  0  0  0  0
   12.9053    4.3751    2.3303 H   0  0  0  0  0
    7.7049    1.5889    0.1394 H   0  0  0  0  0
    6.9796    1.1341    1.6859 H   0  0  0  0  0
    6.2088    6.2769    1.2847 H   0  0  0  0  0
    4.9265    5.0868    1.0562 H   0  0  0  0  0
    4.1907    7.1133    1.0349 H   0  0  0  0  0
    2.9277    7.2633   -0.1603 H   0  0  0  0  0
    3.4648    9.4741    0.7956 H   0  0  0  0  0
    5.1767    9.2525    0.4379 H   0  0  0  0  0
    2.9155    9.5888   -1.5867 H   0  0  0  0  0
    4.2117   10.7268   -1.2364 H   0  0  0  0  0
    5.8918    9.0662   -1.9139 H   0  0  0  0  0
    5.3596    6.9804   -3.0412 H   0  0  0  0  0
    2.4308    7.3984   -2.2674 H   0  0  0  0  0
    3.1314    5.8870   -2.7938 H   0  0  0  0  0
    0.7290    7.5957   -4.1456 H   0  0  0  0  0
    1.2563    5.9040   -4.3550 H   0  0  0  0  0
    0.6273    6.5717   -6.6073 H   0  0  0  0  0
    1.3707    8.1696   -6.4035 H   0  0  0  0  0
    2.7257    5.5097   -6.8150 H   0  0  0  0  0
    3.2023    7.1071   -7.4201 H   0  0  0  0  0
    4.0837    5.7444   -5.0177 H   0  0  0  0  0
    4.5530    7.3717   -5.5408 H   0  0  0  0  0
    2.8810   10.3020   -3.7724 H   0  0  0  0  0
    3.1026   11.4549   -5.9254 H   0  0  0  0  0
    5.2836   11.5071   -7.1062 H   0  0  0  0  0
    7.2561   10.3826   -6.1055 H   0  0  0  0  0
    7.0576    9.2161   -3.9459 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
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  4  5  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL257171

>  <PubChem CID>
44449079

>  <Formula>
C28H35N3O3

>  <Molecular Weight>
461.606000

>  <IUPAC Name>
6,7-dimethyl-4-[2-oxo-2-[3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-1,4-benzoxazin-3-one

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC2=C(C=C1C)OCC(=O)N2CC(=O)N3CCCC(C3CN4CCCC4)C5=CC=CC=C5

>  <Isomeric SMILES>
CC1=CC2=C(C=C1C)OCC(=O)N2CC(=O)N3CCCC(C3CN4CCCC4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C28H35N3O3/c1-20-15-24-26(16-21(20)2)34-19-28(33)31(24)18-27(32)30-14-8-11-23(22-9-4-3-5-10-22)25(30)17-29-12-6-7-13-29/h3-5,9-10,15-16,23,25H,6-8,11-14,17-19H2,1-2H3

>  <InChI Key>
BZSFGIPFIXKNRM-UHFFFAOYSA-N

