
 CHEMBL602268

 50 53  0  0  0  0  0  0  0  0999 V2000
    5.4050   -1.4545   -0.4453 C   0  0  0  0  0
    4.3326   -0.5427    0.0987 C   0  0  0  0  0
    3.0225   -0.8654   -0.0157 C   0  0  0  0  0
    1.9578    0.1061    0.4383 C   0  0  0  0  0
    0.7603   -0.1674    0.4372 O   0  0  0  0  0
    2.3812    1.3594    0.8416 O   0  0  0  0  0
    3.7378    1.6490    1.0500 C   0  0  0  0  0
    3.9922    2.8989    1.6252 C   0  0  0  0  0
    5.3002    3.2447    1.9149 C   0  0  0  0  0
    6.3356    2.3622    1.6434 C   0  0  0  0  0
    6.0571    1.1173    1.0612 C   0  0  0  0  0
    4.7420    0.7327    0.7319 C   0  0  0  0  0
    7.1120    0.2700    0.8462 O   0  0  0  0  0
    5.6153    4.4426    2.4821 O   0  0  0  0  0
    2.6089   -2.1224   -0.5199 N   0  0  0  0  0
    1.5060   -2.2095   -1.5178 C   0  0  0  0  0
    1.5139   -3.5794   -2.2414 C   0  0  0  0  0
    1.4449   -4.6829   -1.2517 N   0  0  0  0  0
    2.5475   -4.6103   -0.2703 C   0  0  0  0  0
    2.5166   -3.2480    0.4574 C   0  0  0  0  0
    1.1338   -5.9273   -1.8300 C   0  0  0  0  0
   -0.2147   -6.1279   -2.1927 C   0  0  0  0  0
   -0.6595   -7.3223   -2.7609 C   0  0  0  0  0
    0.2404   -8.3558   -2.9783 C   0  0  0  0  0
    1.5821   -8.1895   -2.6355 C   0  0  0  0  0
    2.0411   -6.9827   -2.0808 C   0  0  0  0  0
    3.3603   -6.8020   -1.7444 O   0  0  0  0  0
    4.3135   -7.4773   -2.5559 C   0  0  0  0  0
    5.0086   -2.2660   -1.0639 H   0  0  0  0  0
    5.9692   -1.9219    0.3673 H   0  0  0  0  0
    6.0882   -0.9036   -1.1013 H   0  0  0  0  0
    3.1645    3.5655    1.8451 H   0  0  0  0  0
    7.3508    2.6549    1.8945 H   0  0  0  0  0
    7.9287    0.6800    1.1760 H   0  0  0  0  0
    4.7980    4.9518    2.6169 H   0  0  0  0  0
    1.6189   -1.4146   -2.2642 H   0  0  0  0  0
    0.5362   -2.0835   -1.0233 H   0  0  0  0  0
    0.6606   -3.6059   -2.9297 H   0  0  0  0  0
    2.4302   -3.6777   -2.8383 H   0  0  0  0  0
    2.4514   -5.4091    0.4742 H   0  0  0  0  0
    3.5203   -4.6948   -0.7675 H   0  0  0  0  0
    1.5903   -3.1485    1.0373 H   0  0  0  0  0
    3.3570   -3.2072    1.1603 H   0  0  0  0  0
   -0.9381   -5.3380   -1.9994 H   0  0  0  0  0
   -1.7086   -7.4439   -3.0152 H   0  0  0  0  0
   -0.1010   -9.2950   -3.4048 H   0  0  0  0  0
    2.2537   -9.0261   -2.7962 H   0  0  0  0  0
    4.3871   -8.5313   -2.2713 H   0  0  0  0  0
    5.2897   -7.0173   -2.3741 H   0  0  0  0  0
    4.0885   -7.3709   -3.6227 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2 12  1  0  0  0
  3  4  1  0  0  0
  3 15  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
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 34  1  0  0  0
 14 35  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 16 37  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 21  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 23 24  2  0  0  0
 23 45  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 25 26  2  0  0  0
 25 47  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 28 48  1  0  0  0
 28 49  1  0  0  0
 28 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL602268

>  <PubChem CID>
45104746

>  <Formula>
C21H22N2O5

>  <Molecular Weight>
382.416000

>  <IUPAC Name>
5,7-dihydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-methylchromen-2-one

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C(=O)OC2=CC(=CC(=C12)O)O)N3CCN(CC3)C4=CC=CC=C4OC

>  <Isomeric SMILES>
CC1=C(C(=O)OC2=CC(=CC(=C12)O)O)N3CCN(CC3)C4=CC=CC=C4OC

>  <InChI Std. ID>
InChI=1S/C21H22N2O5/c1-13-19-16(25)11-14(24)12-18(19)28-21(26)20(13)23-9-7-22(8-10-23)15-5-3-4-6-17(15)27-2/h3-6,11-12,24-25H,7-10H2,1-2H3

>  <InChI Key>
CUZYHCASSNUGNA-UHFFFAOYSA-N

