
 CHEMBL2375986

 51 52  0  0  0  0  0  0  0  0999 V2000
    0.2251   -0.7134    0.0875 C   0  0  0  0  0
    1.6149   -0.7144    0.7064 C   0  0  0  0  0
    2.6307    0.1234   -0.0739 C   0  0  0  0  0
    2.2638    1.6086   -0.1274 C   0  0  0  0  0
    3.3243    2.3583   -0.8024 N   0  0  0  0  0
    3.0007    3.7872   -0.9293 C   0  0  0  0  0
    2.9244    4.5751    0.3945 C   0  0  0  0  0
    4.2375    4.4757    1.1806 C   0  0  0  0  0
    4.0897    5.1877    2.4177 O   0  0  0  0  0
    5.1115    5.0998    3.3339 C   0  0  0  0  0
    6.3929    4.5367    3.1629 C   0  0  0  0  0
    7.2949    4.5655    4.2329 C   0  0  0  0  0
    6.9368    5.1451    5.4544 C   0  0  0  0  0
    5.6697    5.6999    5.6401 C   0  0  0  0  0
    4.7698    5.6806    4.5684 C   0  0  0  0  0
    5.3171    6.3548    6.9437 C   0  0  0  0  0
    6.0058    5.7205    8.0201 O   0  0  0  0  0
    7.4219    5.8085    7.8735 C   0  0  0  0  0
    7.9172    5.1898    6.5651 C   0  0  0  0  0
    9.0680    4.7984    6.3902 O   0  0  0  0  0
    8.0515    5.0955    9.0619 C   0  0  0  0  0
    6.7130    4.0010    1.9455 O   0  0  0  0  0
    7.9963    3.4152    1.7667 C   0  0  0  0  0
    2.6466    5.9523    0.0907 O   0  0  0  0  0
   -0.4222   -1.4215    0.6147 H   0  0  0  0  0
    0.2635   -1.0076   -0.9670 H   0  0  0  0  0
   -0.2424    0.2733    0.1548 H   0  0  0  0  0
    1.9777   -1.7481    0.7519 H   0  0  0  0  0
    1.5514   -0.3552    1.7397 H   0  0  0  0  0
    2.7295   -0.2762   -1.0918 H   0  0  0  0  0
    3.6112    0.0068    0.4074 H   0  0  0  0  0
    2.1310    1.9707    0.8981 H   0  0  0  0  0
    1.3200    1.7430   -0.6656 H   0  0  0  0  0
    3.4631    1.9723   -1.7366 H   0  0  0  0  0
    2.0679    3.9168   -1.4906 H   0  0  0  0  0
    3.7737    4.2482   -1.5568 H   0  0  0  0  0
    2.0890    4.2277    1.0104 H   0  0  0  0  0
    5.0291    4.9537    0.5917 H   0  0  0  0  0
    4.4563    3.4230    1.3854 H   0  0  0  0  0
    8.2936    4.1489    4.1438 H   0  0  0  0  0
    3.7789    6.1191    4.6849 H   0  0  0  0  0
    5.5629    7.4230    6.9188 H   0  0  0  0  0
    4.2457    6.2519    7.1447 H   0  0  0  0  0
    7.7202    6.8643    7.8852 H   0  0  0  0  0
    7.7807    4.0328    9.0661 H   0  0  0  0  0
    7.6889    5.5210   10.0035 H   0  0  0  0  0
    9.1430    5.1675    9.0423 H   0  0  0  0  0
    8.0428    3.0252    0.7447 H   0  0  0  0  0
    8.1482    2.5743    2.4501 H   0  0  0  0  0
    8.7871    4.1658    1.8721 H   0  0  0  0  0
    2.7875    6.4376    0.9249 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7 24  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 22  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 13 19  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
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 17 18  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 23  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
 24 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2375986

>  <PubChem CID>
71602837

>  <Formula>
C18H27NO5

>  <Molecular Weight>
337.416000

>  <IUPAC Name>
7-[3-(butylamino)-2-hydroxypropoxy]-6-methoxy-3-methyl-1H-isochromen-4-one

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCNCC(COC1=C(C=C2C(=C1)COC(C2=O)C)OC)O

>  <Isomeric SMILES>
CCCCNCC(COC1=C(C=C2C(=C1)COC(C2=O)C)OC)O

>  <InChI Std. ID>
InChI=1S/C18H27NO5/c1-4-5-6-19-9-14(20)11-24-17-7-13-10-23-12(2)18(21)15(13)8-16(17)22-3/h7-8,12,14,19-20H,4-6,9-11H2,1-3H3

>  <InChI Key>
FRRKSRCFMHZKTA-UHFFFAOYSA-N

