Mrv2104 01022304082D
22 24 0 0 1 0 999 V2000
2.7770 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5395 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1895 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 1.1270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 1.8414 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 0 0 0 0
4 2 1 0 0 0 0
4 5 1 1 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 1 0 0 0
7 9 1 0 0 0 0
10 9 1 0 0 0 0
10 11 1 1 0 0 0
10 12 1 0 0 0 0
4 12 1 0 0 0 0
6 13 1 1 0 0 0
6 14 1 0 0 0 0
14 15 2 0 0 0 0
3 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 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
18 21 1 0 0 0 0
14 21 1 0 0 0 0
21 22 2 0 0 0 0
M END
> <DATABASE_ID>
NP0332787
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]12[C@@H](C)C[C@@H](C)C[C@]1(C)[C@@H](C)OC1=C2C(=O)N(OC)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C17H25NO3/c1-10-8-11(2)15-14-13(6-7-18(20-5)16(14)19)21-12(3)17(15,4)9-10/h6-7,10-12,15H,8-9H2,1-5H3/t10-,11+,12-,15+,17-/m1/s1
> <INCHI_KEY>
DPARKPYITVXEDI-IUKWJDNMSA-N
> <FORMULA>
C17H25NO3
> <MOLECULAR_WEIGHT>
291.391
> <EXACT_MASS>
291.183443669
$$$$