
 CHEMBL600018

 56 59  0  0  0  0  0  0  0  0999 V2000
    0.1420   -0.1265    1.1265 C   0  0  0  0  0
    1.5561    0.0775    0.6450 C   0  0  0  0  0
    1.9843    1.2581    0.1450 C   0  0  0  0  0
    3.4324    1.4334   -0.2664 C   0  0  0  0  0
    3.8794    2.5071   -0.6633 O   0  0  0  0  0
    4.2649    0.3324   -0.1543 O   0  0  0  0  0
    3.7988   -0.8978    0.3236 C   0  0  0  0  0
    2.4792   -1.0688    0.7206 C   0  0  0  0  0
    2.1080   -2.3467    1.1603 C   0  0  0  0  0
    3.0353   -3.4017    1.2048 C   0  0  0  0  0
    4.3573   -3.1956    0.8190 C   0  0  0  0  0
    4.7353   -1.9323    0.3713 C   0  0  0  0  0
    5.3637   -4.1191    0.8198 O   0  0  0  0  0
    5.0908   -5.4391    1.2967 C   0  0  0  0  0
    4.6020   -6.3363    0.1494 C   0  0  0  0  0
    4.3404   -7.7142    0.5775 N   0  0  0  0  0
    3.1251   -7.8545    1.3829 C   0  0  0  0  0
    2.9153   -9.3581    1.3932 C   0  0  0  0  0
    3.4845   -9.8414    0.0644 C   0  0  0  0  0
    4.1392   -8.6158   -0.5600 C   0  0  0  0  0
    1.1203    2.3755    0.0219 N   0  0  0  0  0
    1.0182    3.0488   -1.3013 C   0  0  0  0  0
   -0.1760    4.0297   -1.3425 C   0  0  0  0  0
   -0.2014    5.0369   -0.2575 N   0  0  0  0  0
   -0.0621    4.3339    1.0368 C   0  0  0  0  0
    1.1322    3.3580    1.1356 C   0  0  0  0  0
    0.8497    6.0400   -0.4344 C   0  0  0  0  0
   -0.4631    0.7839    1.1012 H   0  0  0  0  0
    0.1380   -0.4665    2.1703 H   0  0  0  0  0
   -0.3738   -0.8697    0.5114 H   0  0  0  0  0
    1.0887   -2.5589    1.4736 H   0  0  0  0  0
    2.6799   -4.3688    1.5448 H   0  0  0  0  0
    5.7600   -1.7507    0.0578 H   0  0  0  0  0
    4.4207   -5.4306    2.1626 H   0  0  0  0  0
    6.0451   -5.8335    1.6669 H   0  0  0  0  0
    5.3893   -6.3369   -0.6170 H   0  0  0  0  0
    3.7222   -5.8959   -0.3375 H   0  0  0  0  0
    2.2668   -7.3579    0.9099 H   0  0  0  0  0
    3.2421   -7.4627    2.3971 H   0  0  0  0  0
    3.4717   -9.8156    2.2204 H   0  0  0  0  0
    1.8607   -9.6246    1.5103 H   0  0  0  0  0
    4.2170  -10.6380    0.2374 H   0  0  0  0  0
    2.6989  -10.2412   -0.5852 H   0  0  0  0  0
    5.0835   -8.8717   -1.0511 H   0  0  0  0  0
    3.4652   -8.1794   -1.3084 H   0  0  0  0  0
    0.8732    2.2913   -2.0812 H   0  0  0  0  0
    1.9377    3.5930   -1.5372 H   0  0  0  0  0
   -0.2053    4.5309   -2.3180 H   0  0  0  0  0
   -1.1061    3.4491   -1.2805 H   0  0  0  0  0
   -0.0104    5.0626    1.8544 H   0  0  0  0  0
   -0.9879    3.7666    1.2052 H   0  0  0  0  0
    2.0800    3.9090    1.1370 H   0  0  0  0  0
    1.0621    2.8270    2.0929 H   0  0  0  0  0
    0.7903    6.7943    0.3581 H   0  0  0  0  0
    0.7126    6.5720   -1.3821 H   0  0  0  0  0
    1.8613    5.6221   -0.4257 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  8  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 20  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
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 24 25  1  0  0  0
 24 27  1  0  0  0
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 25 50  1  0  0  0
 25 51  1  0  0  0
 26 52  1  0  0  0
 26 53  1  0  0  0
 27 54  1  0  0  0
 27 55  1  0  0  0
 27 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL600018

>  <PubChem CID>
45104946

>  <Formula>
C21H29N3O3

>  <Molecular Weight>
371.481000

>  <IUPAC Name>
4-methyl-3-(4-methylpiperazin-1-yl)-7-(2-pyrrolidin-1-ylethoxy)chromen-2-one

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C(=O)OC2=C1C=CC(=C2)OCCN3CCCC3)N4CCN(CC4)C

>  <Isomeric SMILES>
CC1=C(C(=O)OC2=C1C=CC(=C2)OCCN3CCCC3)N4CCN(CC4)C

>  <InChI Std. ID>
InChI=1S/C21H29N3O3/c1-16-18-6-5-17(26-14-13-23-7-3-4-8-23)15-19(18)27-21(25)20(16)24-11-9-22(2)10-12-24/h5-6,15H,3-4,7-14H2,1-2H3

>  <InChI Key>
BXEZEVZDFCXRLP-UHFFFAOYSA-N

