
 CHEMBL2401934

 60 63  0  0  0  0  0  0  0  0999 V2000
    3.0836   -2.5790   -0.8926 C   0  0  0  0  0
    3.1103   -1.2883   -0.4038 O   0  0  0  0  0
    4.1564   -0.4271   -0.5164 C   0  0  0  0  0
    4.0285    0.8547    0.0317 C   0  0  0  0  0
    5.0715    1.7814   -0.0622 C   0  0  0  0  0
    6.2723    1.4301   -0.7191 C   0  0  0  0  0
    6.4055    0.1410   -1.2675 C   0  0  0  0  0
    5.3578   -0.7803   -1.1679 C   0  0  0  0  0
    7.2973    2.3901   -0.8084 C   0  0  0  0  0
    8.3483    2.1218   -1.3727 O   0  0  0  0  0
    7.0940    3.6641   -0.2455 C   0  0  0  0  0
    5.8649    3.9269    0.4021 C   0  0  0  0  0
    4.9213    2.9925    0.4648 O   0  0  0  0  0
    5.6321    5.1812    0.9734 C   0  0  0  0  0
    6.6035    6.1822    0.9025 C   0  0  0  0  0
    7.8234    5.9418    0.2522 C   0  0  0  0  0
    8.0702    4.6777   -0.3153 C   0  0  0  0  0
    8.8537    7.0453    0.1437 C   0  0  0  0  0
    8.3111    8.2403   -0.5432 N   0  0  0  0  0
    7.8182    7.9177   -1.9034 C   0  0  0  0  0
    7.2197    9.1619   -2.5641 C   0  0  0  0  0
    8.2400   10.2001   -2.5816 N   0  0  0  0  0
    8.7672   10.5623   -1.2686 C   0  0  0  0  0
    9.3435    9.3033   -0.6083 C   0  0  0  0  0
    8.7044   10.7744   -3.8322 C   0  0  0  0  0
    7.8190   10.8444   -4.9373 C   0  0  0  0  0
    8.2285   11.3690   -6.1611 C   0  0  0  0  0
    9.5248   11.8339   -6.3256 C   0  0  0  0  0
   10.4218   11.7929   -5.2600 C   0  0  0  0  0
   10.0325   11.2707   -4.0048 C   0  0  0  0  0
   10.9222   11.2145   -2.9795 O   0  0  0  0  0
   12.0837   11.9512   -2.8825 C   0  0  0  0  0
    2.6980    0.9692   -5.7500 Cl  0  0  0  0  0
    2.0985   -3.0340   -0.6585 H   0  0  0  0  0
    3.8767   -3.1897   -0.4128 H   0  0  0  0  0
    3.2145   -2.5764   -1.9964 H   0  0  0  0  0
    3.1089    1.1325    0.5333 H   0  0  0  0  0
    7.3160   -0.1532   -1.7742 H   0  0  0  0  0
    5.4873   -1.7625   -1.6008 H   0  0  0  0  0
    4.6907    5.3823    1.4692 H   0  0  0  0  0
    6.4022    7.1510    1.3417 H   0  0  0  0  0
    9.0125    4.4926   -0.8175 H   0  0  0  0  0
    9.7612    6.6794   -0.3872 H   0  0  0  0  0
    9.1580    7.3238    1.1775 H   0  0  0  0  0
    7.0160    7.1503   -1.8633 H   0  0  0  0  0
    8.6496    7.5269   -2.5328 H   0  0  0  0  0
    6.8738    8.8568   -3.5685 H   0  0  0  0  0
    6.3422    9.5151   -1.9790 H   0  0  0  0  0
    9.4963   11.3863   -1.2783 H   0  0  0  0  0
    7.9278   10.9366   -0.6425 H   0  0  0  0  0
   10.2252    8.9558   -1.1945 H   0  0  0  0  0
    9.6868    9.5676    0.4164 H   0  0  0  0  0
    6.7936   10.5160   -4.8586 H   0  0  0  0  0
    7.5317   11.4135   -6.9890 H   0  0  0  0  0
    9.8395   12.2308   -7.2817 H   0  0  0  0  0
   11.4233   12.1594   -5.4279 H   0  0  0  0  0
   12.5817   11.7114   -1.9196 H   0  0  0  0  0
   11.8361   13.0354   -2.8831 H   0  0  0  0  0
   12.7877   11.7139   -3.7053 H   0  0  0  0  0
    2.0867   -0.1169   -5.1678 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8 39  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 17  1  0  0  0
 11 12  2  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 14 15  2  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
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 16 17  2  0  0  0
 16 18  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
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 19 24  1  0  0  0
 19 20  1  0  0  0
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 26 27  1  0  0  0
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 31 32  1  0  0  0
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 32 58  1  0  0  0
 32 59  1  0  0  0
 33 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2401934

>  <PubChem CID>
71727196

>  <Formula>
C26H27ClN2O4

>  <Molecular Weight>
466.962000

>  <IUPAC Name>
6-methoxy-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]xanthen-9-one;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC2=C(C=C1)C(=O)C3=C(O2)C=CC(=C3)CN4CCN(CC4)C5=CC=CC=C5OC.Cl

>  <Isomeric SMILES>
COC1=CC2=C(C=C1)C(=O)C3=C(O2)C=CC(=C3)CN4CCN(CC4)C5=CC=CC=C5OC.Cl

>  <InChI Std. ID>
InChI=1S/C26H26N2O4.ClH/c1-30-19-8-9-20-25(16-19)32-23-10-7-18(15-21(23)26(20)29)17-27-11-13-28(14-12-27)22-5-3-4-6-24(22)31-2;/h3-10,15-16H,11-14,17H2,1-2H3;1H

>  <InChI Key>
AXFJMHXYBNQVLB-UHFFFAOYSA-N

