Mrv1652312252209002D
25 26 0 0 1 0 999 V2000
-0.5303 0.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5303 0.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3428 0.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8731 1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5909 1.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6855 0.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2158 1.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0283 1.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5586 2.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9337 2.3847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8163 -2.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0416 -2.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2171 -2.4072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4788 -3.0781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 6 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 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
8 11 2 0 0 0 0
2 12 1 0 0 0 0
12 13 1 1 0 0 0
12 14 1 0 0 0 0
14 15 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
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
16 21 1 0 0 0 0
21 22 1 1 0 0 0
21 23 1 6 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
M END
> <DATABASE_ID>
NP0331422
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC(=O)\C=C(/C)CC[C@@]1(C)[C@H](C)CCC2=C1CCC[C@]2(C)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C21H32O4/c1-14(13-18(22)25-5)10-12-20(3)15(2)8-9-17-16(20)7-6-11-21(17,4)19(23)24/h13,15H,6-12H2,1-5H3,(H,23,24)/b14-13+/t15-,20+,21+/m1/s1
> <INCHI_KEY>
QCTDSGSDRYIEHB-SBBNKUNMSA-N
> <FORMULA>
C21H32O4
> <MOLECULAR_WEIGHT>
348.483
> <EXACT_MASS>
348.23005951
$$$$