Mrv1652312232201352D
17 18 0 0 0 0 999 V2000
4.0668 2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 -0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 0.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5837 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5837 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4087 2.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
3 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
10 15 2 0 0 0 0
8 16 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
2 17 1 0 0 0 0
M END
> <DATABASE_ID>
NP0331355
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(CO)C1=CC2=CC(O)=C(C=C2O1)C(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C13H14O4/c1-7(6-14)12-4-9-3-11(16)10(8(2)15)5-13(9)17-12/h3-5,7,14,16H,6H2,1-2H3
> <INCHI_KEY>
UEYZNJYNANNVPN-UHFFFAOYSA-N
> <FORMULA>
C13H14O4
> <MOLECULAR_WEIGHT>
234.251
> <EXACT_MASS>
234.089208931
$$$$