
 CHEMBL2375993

 51 52  0  0  0  0  0  0  0  0999 V2000
   10.8837    4.2328    2.6232 C   0  0  0  0  0
    9.4141    3.8593    2.5008 C   0  0  0  0  0
    9.2420    2.3796    2.1437 C   0  0  0  0  0
    7.7777    1.9275    2.1079 C   0  0  0  0  0
    7.0554    2.5375    0.9910 N   0  0  0  0  0
    5.6254    2.1771    1.0239 C   0  0  0  0  0
    4.8399    2.9172   -0.0831 C   0  0  0  0  0
    4.7039    4.4319    0.1657 C   0  0  0  0  0
    6.0034    5.0242    0.3191 O   0  0  0  0  0
    6.0458    6.3916    0.2003 C   0  0  0  0  0
    5.2346    7.2617    0.9542 C   0  0  0  0  0
    5.4349    8.6441    0.8660 C   0  0  0  0  0
    6.4358    9.1597    0.0439 C   0  0  0  0  0
    7.2404    8.2955   -0.6992 C   0  0  0  0  0
    7.0460    6.9072   -0.6471 C   0  0  0  0  0
    7.9475    6.0066   -1.4454 C   0  0  0  0  0
    8.3911    6.6660   -2.6345 O   0  0  0  0  0
    9.1396    7.8426   -2.3482 C   0  0  0  0  0
    8.3429    8.8486   -1.5193 C   0  0  0  0  0
    8.6136   10.0464   -1.4641 O   0  0  0  0  0
    9.5434    8.4662   -3.6775 C   0  0  0  0  0
    4.3489    6.7211    1.8495 O   0  0  0  0  0
    3.1096    7.4150    1.9651 C   0  0  0  0  0
    5.4880    2.6900   -1.3426 O   0  0  0  0  0
   10.9850    5.2899    2.8892 H   0  0  0  0  0
   11.4094    4.0683    1.6774 H   0  0  0  0  0
   11.3770    3.6391    3.3994 H   0  0  0  0  0
    8.9541    4.4966    1.7385 H   0  0  0  0  0
    8.9106    4.0724    3.4509 H   0  0  0  0  0
    9.7684    1.7701    2.8890 H   0  0  0  0  0
    9.7193    2.1733    1.1771 H   0  0  0  0  0
    7.3002    2.1798    3.0625 H   0  0  0  0  0
    7.7536    0.8368    2.0004 H   0  0  0  0  0
    7.1175    3.5585    1.0631 H   0  0  0  0  0
    5.1820    2.4040    2.0004 H   0  0  0  0  0
    5.5414    1.0979    0.8475 H   0  0  0  0  0
    3.8349    2.4849   -0.1568 H   0  0  0  0  0
    4.1198    4.5585    1.0817 H   0  0  0  0  0
    4.1819    4.8944   -0.6814 H   0  0  0  0  0
    4.8613    9.3399    1.4698 H   0  0  0  0  0
    6.6024   10.2352    0.0074 H   0  0  0  0  0
    8.8113    5.6930   -0.8473 H   0  0  0  0  0
    7.4117    5.1116   -1.7753 H   0  0  0  0  0
   10.0413    7.5697   -1.7858 H   0  0  0  0  0
    8.6579    8.7711   -4.2488 H   0  0  0  0  0
   10.0881    7.7442   -4.2943 H   0  0  0  0  0
   10.1733    9.3492   -3.5330 H   0  0  0  0  0
    2.6786    7.6328    0.9808 H   0  0  0  0  0
    3.2221    8.3299    2.5560 H   0  0  0  0  0
    2.4129    6.7622    2.4992 H   0  0  0  0  0
    6.4428    2.6571   -1.1212 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 14  1  0  0  0
 13 41  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 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>
CHEMBL2375993

>  <PubChem CID>
53339831

>  <Formula>
C18H27NO5

>  <Molecular Weight>
337.416000

>  <IUPAC Name>
8-[3-(butylamino)-2-hydroxypropoxy]-7-methoxy-3-methyl-1H-isochromen-4-one

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCNCC(COC1=C(C=CC2=C1COC(C2=O)C)OC)O

>  <Isomeric SMILES>
CCCCNCC(COC1=C(C=CC2=C1COC(C2=O)C)OC)O

>  <InChI Std. ID>
InChI=1S/C18H27NO5/c1-4-5-8-19-9-13(20)10-24-18-15-11-23-12(2)17(21)14(15)6-7-16(18)22-3/h6-7,12-13,19-20H,4-5,8-11H2,1-3H3

>  <InChI Key>
BMUUGSYYMGPRQP-UHFFFAOYSA-N

