
 MLS000107096

 39 42  0  0  0  0  0  0  0  0999 V2000
    0.8543    1.9492    0.6043 C   0  0  0  0  0
    2.3070    2.0884    0.9497 C   0  0  0  0  0
    2.7523    2.9073    1.7439 O   0  0  0  0  0
    3.0361    1.1671    0.1997 O   0  0  0  0  0
    4.4429    1.1687    0.2504 C   0  0  0  0  0
    5.0684   -0.0772    0.2238 C   0  0  0  0  0
    6.4597   -0.1222    0.1853 C   0  0  0  0  0
    7.2273    1.0361    0.1582 C   0  0  0  0  0
    6.5882    2.2780    0.1805 C   0  0  0  0  0
    5.1922    2.3465    0.2171 C   0  0  0  0  0
    8.6717    0.9165    0.0985 C   0  0  0  0  0
    9.2767   -0.2840    0.0787 C   0  0  0  0  0
    8.4677   -1.5303    0.1741 C   0  0  0  0  0
    8.9715   -2.6477    0.2255 O   0  0  0  0  0
    7.0788   -1.3852    0.1746 O   0  0  0  0  0
   10.7047   -0.2818    0.0925 C   0  0  0  0  0
   11.4762    0.5732    0.7483 N   0  0  0  0  0
   12.7688    0.2346    0.4651 C   0  0  0  0  0
   13.9599    0.8181    0.9206 C   0  0  0  0  0
   15.1787    0.2899    0.4823 C   0  0  0  0  0
   15.2085   -0.7982   -0.3908 C   0  0  0  0  0
   14.0274   -1.3881   -0.8589 C   0  0  0  0  0
   12.8174   -0.8407   -0.4110 C   0  0  0  0  0
   11.4897   -1.1310   -0.6731 N   0  0  0  0  0
   11.0731   -2.0982   -1.6613 C   0  0  0  0  0
    0.5597    0.8971    0.6360 H   0  0  0  0  0
    0.6730    2.3675   -0.3891 H   0  0  0  0  0
    0.2525    2.4928    1.3382 H   0  0  0  0  0
    4.4863   -0.9926    0.2305 H   0  0  0  0  0
    7.1638    3.2007    0.1661 H   0  0  0  0  0
    4.7101    3.3201    0.2166 H   0  0  0  0  0
    9.2526    1.8364    0.0852 H   0  0  0  0  0
   13.9251    1.6624    1.5998 H   0  0  0  0  0
   16.1092    0.7327    0.8290 H   0  0  0  0  0
   16.1683   -1.1955   -0.7154 H   0  0  0  0  0
   14.0611   -2.2334   -1.5379 H   0  0  0  0  0
   11.7896   -2.0985   -2.4878 H   0  0  0  0  0
   10.0958   -1.8292   -2.0653 H   0  0  0  0  0
   11.0541   -3.0847   -1.1919 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 15  1  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 30  1  0  0  0
 10 31  1  0  0  0
 11 12  2  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 16 24  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 33  1  0  0  0
 20 21  2  0  0  0
 20 34  1  0  0  0
 21 22  1  0  0  0
 21 35  1  0  0  0
 22 23  2  0  0  0
 22 36  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 25 37  1  0  0  0
 25 38  1  0  0  0
 25 39  1  0  0  0
M  END

>  <Chemical Name>
MLS000107096

>  <PubChem CID>
708260

>  <Formula>
C19H14N2O4

>  <Molecular Weight>
334.331000

>  <IUPAC Name>
[3-(1-methylbenzimidazol-2-yl)-2-oxochromen-7-yl] acetate

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=O)OC1=CC2=C(C=C1)C=C(C(=O)O2)C3=NC4=CC=CC=C4N3C

>  <Isomeric SMILES>
CC(=O)OC1=CC2=C(C=C1)C=C(C(=O)O2)C3=NC4=CC=CC=C4N3C

>  <InChI Std. ID>
InChI=1S/C19H14N2O4/c1-11(22)24-13-8-7-12-9-14(19(23)25-17(12)10-13)18-20-15-5-3-4-6-16(15)21(18)2/h3-10H,1-2H3

>  <InChI Key>
BTPRCGPGOMONJP-UHFFFAOYSA-N

