Mrv1652303172318402D
12 12 0 0 1 0 999 V2000
0.5678 1.9393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 0.6294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0198 0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -0.1553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8843 0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4974 0.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2820 0.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8951 0.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3297 -0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 1 0 0 0
3 5 1 0 0 0 0
2 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
6 11 1 0 0 0 0
5 11 1 0 0 0 0
11 12 2 0 0 0 0
M END
> <DATABASE_ID>
NP0331545
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCC1=C(O)[C@@H](C)OC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C9H14O3/c1-3-4-5-7-8(10)6(2)12-9(7)11/h6,10H,3-5H2,1-2H3/t6-/m1/s1
> <INCHI_KEY>
GBCNOBAURUSDJL-ZCFIWIBFSA-N
> <FORMULA>
C9H14O3
> <MOLECULAR_WEIGHT>
170.208
> <EXACT_MASS>
170.094294311
$$$$