SMIRKS
[H]OC(=O)[C@@]([H])(N([H])[C:14]([C@@:5]([N:4]([C:3](=[O:2])[O:28][C:29]([C:30]1:[C:31]([H:55]):[C:32]([H:56]):[C:33]([H:57]):[C:34]([H:58]):[C:35]:1[H:59])([H:60])[H:61])[H:54])([C:6]([C:7]1:[C:8]([H:36]):[C:9]([H:37]):[C:10]([O:11][H:38]):[C:12]([H:39]):[C:13]:1[H:40])([H:41])[H:42])[H:53])=[O:15])C([H])([H])C1:C([H]):C([H]):C([H]):C([H]):C:1[H].[H][O:1][H:62]>>[O:1]([C:14]([C@@:5]([N:4]([C:3](=[O:2])[O:28][C:29]([C:30]1:[C:31]([H:55]):[C:32]([H:56]):[C:33]([H:57]):[C:34]([H:58]):[C:35]:1[H:59])([H:60])[H:61])[H:54])([C:6]([C:7]1:[C:8]([H:36]):[C:9]([H:37]):[C:10]([O:11][H:38]):[C:12]([H:39]):[C:13]:1[H:40])([H:41])[H:42])[H:53])=[O:15])[H:62]
Derived Operators
EVODEX.1-F195 - Elemental Balance
| O | -2 |
| C | -9 |
| N | -1 |
| H | -11 |
EVODEX.1-M176 - Mass Difference
-165.07903
EVODEX.1-E894 - Reaction Operator E
[#6:7]-[#6:8](=[#8:9])-[#7](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].[#8:1](-[H:39])-[H]>>[#8:1](-[#6:8](-[#6:7])=[#8:9])-[H:39]
EVODEX.1-C907 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:14])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H].[H]-[#8:28]>>[#6:14]-[#8:28]
EVODEX.1-N1139 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:14](-[#6@:2])=[#8:15])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H].[H]-[#8:28]-[H:51]>>[#6:14](-[#6@:2])(=[#8:15])-[#8:28]-[H:51]
EVODEX.1-Em2 - Reaction Operator Em
[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]
EVODEX.1-Nm2 - Reaction Operator Nm
[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]
Source Full Reactions
EVODEX.1-R5672
[O:2]=[C:3]([N:4]([C@@:5]([C:6]([C:7]1:[C:8]([H:36]):[C:9]([H:37]):[C:10]([O:11][H:38]):[C:12]([H:39]):[C:13]:1[H:40])([H:41])[H:42])([C:14](=[O:15])[N:16]([C@@:17]([C:18]([C:19]1:[C:20]([H:43]):[C:21]([H:44]):[C:22]([H:45]):[C:23]([H:46]):[C:24]:1[H:47])([H:48])[H:49])([C:25](=[O:26])[O:27][H:50])[H:51])[H:52])[H:53])[H:54])[O:28][C:29]([C:30]1:[C:31]([H:55]):[C:32]([H:56]):[C:33]([H:57]):[C:34]([H:58]):[C:35]:1[H:59])([H:60])[H:61].[H][O:1][H:62]>>[H][N:16]([C@@:17]([C:18]([C:19]1:[C:20]([H:43]):[C:21]([H:44]):[C:22]([H:45]):[C:23]([H:46]):[C:24]:1[H:47])([H:48])[H:49])([C:25](=[O:26])[O:27][H:50])[H:51])[H:52].[O:1]([C:14]([C@@:5]([N:4]([C:3](=[O:2])[O:28][C:29]([C:30]1:[C:31]([H:55]):[C:32]([H:56]):[C:33]([H:57]):[C:34]([H:58]):[C:35]:1[H:59])([H:60])[H:61])[H:54])([C:6]([C:7]1:[C:8]([H:36]):[C:9]([H:37]):[C:10]([O:11][H:38]):[C:12]([H:39]):[C:13]:1[H:40])([H:41])[H:42])[H:53])=[O:15])[H:62]