Mrv2104 01022304092D
22 23 0 0 1 0 999 V2000
0.2779 -0.4730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2779 -1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9923 -1.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9923 -2.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2779 -2.9480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2779 -3.7730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9923 -4.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4366 -1.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1511 -1.2980 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8327 -1.7627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7098 -2.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6211 -1.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9225 -0.7516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7452 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5100 -0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6942 0.0858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9956 0.8538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0126 0.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0894 -0.4753 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3215 -0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4366 -2.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1511 -2.9480 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 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
2 8 2 0 0 0 0
9 8 1 6 0 0 0
9 10 1 0 0 0 0
10 11 1 1 0 0 0
10 12 1 0 0 0 0
13 12 1 0 0 0 0
13 14 1 1 0 0 0
13 15 1 0 0 0 0
16 15 1 0 0 0 0
16 17 1 6 0 0 0
16 18 1 1 0 0 0
19 16 1 0 0 0 0
9 19 1 0 0 0 0
19 20 1 1 0 0 0
8 21 1 0 0 0 0
5 21 1 0 0 0 0
21 22 2 0 0 0 0
M END
> <DATABASE_ID>
NP0332789
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CON1C=CC(O)=C([C@@H]2[C@@H](C)C[C@@H](C)C[C@](C)(O)[C@H]2C)C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C17H27NO4/c1-10-8-11(2)14(12(3)17(4,21)9-10)15-13(19)6-7-18(22-5)16(15)20/h6-7,10-12,14,19,21H,8-9H2,1-5H3/t10-,11+,12+,14-,17+/m1/s1
> <INCHI_KEY>
DAKLRKNVLARTNR-WHOOJLRASA-N
> <FORMULA>
C17H27NO4
> <MOLECULAR_WEIGHT>
309.406
> <EXACT_MASS>
309.194008353
$$$$