SMIRKS
[H]C1:C([H]):C([H]):C2:C([H]):C(N([H])[C:21]([C@@:20]3([H:57])[N:16]([C:14]([C@:2]([C:1]([H:59])([H:60])[H:61])([N:3]([C:4](=[O:5])[O:6][C:7]([C:8]4:[C:9]([H:35]):[C:10]([H:36]):[C:11]([H:37]):[C:12]([H:38]):[C:13]:4[H:39])([H:40])[H:41])[H:42])[H:58])=[O:15])[C:17]([H:43])([H:44])[C:18]([H:45])([H:46])[C:19]3([H:47])[H:48])=[O:22]):C([H]):C([H]):C:2:C:1[H].[H][O:34][H:62]>>[C:1]([C@:2]([N:3]([C:4](=[O:5])[O:6][C:7]([C:8]1:[C:9]([H:35]):[C:10]([H:36]):[C:11]([H:37]):[C:12]([H:38]):[C:13]:1[H:39])([H:40])[H:41])[H:42])([C:14](=[O:15])[N:16]1[C:17]([H:43])([H:44])[C:18]([H:45])([H:46])[C:19]([H:47])([H:48])[C@:20]1([C:21](=[O:22])[O:34][H:62])[H:57])[H:58])([H:59])([H:60])[H:61]
Derived Operators
EVODEX.1-F254 - Elemental Balance
| C | -10 |
| N | -1 |
| H | -9 |
EVODEX.1-M138 - Mass Difference
-143.07357
EVODEX.1-E981 - Reaction Operator E
[#8:2]=[#6:3](-[#6:4])-[#7](-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2:[#6]:1-[H])-[H].[#8:1](-[H:37])-[H]>>[#8:1](-[#6:3](=[#8:2])-[#6:4])-[H:37]
EVODEX.1-C1425 - Reaction Operator C
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[H]):[#6](-[#7](-[H])-[#6:21]-[#6@@:20]):[#6](-[H]):[#6](-[H]):[#6]:2:[#6]:1-[H].[H]-[#8:34]>>[#6:21](-[#6@:20])-[#8:34]
EVODEX.1-N1814 - Reaction Operator N
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[H]):[#6](-[#7](-[H])-[#6:21](-[#6@@:20](-[H:57])(-[#7:16])-[#6:19])=[#8:22]):[#6](-[H]):[#6](-[H]):[#6]:2:[#6]:1-[H].[H]-[#8:34]-[H:62]>>[#7:16]-[#6@@:20](-[#6:19])(-[#6:21](=[#8:22])-[#8:34]-[H:62])-[H:57]
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-R5813
[C:1]([C@:2]([N:3]([C:4](=[O:5])[O:6][C:7]([C:8]1:[C:9]([H:35]):[C:10]([H:36]):[C:11]([H:37]):[C:12]([H:38]):[C:13]:1[H:39])([H:40])[H:41])[H:42])([C:14](=[O:15])[N:16]1[C:17]([H:43])([H:44])[C:18]([H:45])([H:46])[C:19]([H:47])([H:48])[C@:20]1([C:21](=[O:22])[N:23]([C:24]1:[C:25]([H:49]):[C:26]([H:50]):[C:27]2:[C:28]([H:51]):[C:29]([H:52]):[C:30]([H:53]):[C:31]([H:54]):[C:32]:2:[C:33]:1[H:55])[H:56])[H:57])[H:58])([H:59])([H:60])[H:61].[H][O:34][H:62]>>[C:1]([C@:2]([N:3]([C:4](=[O:5])[O:6][C:7]([C:8]1:[C:9]([H:35]):[C:10]([H:36]):[C:11]([H:37]):[C:12]([H:38]):[C:13]:1[H:39])([H:40])[H:41])[H:42])([C:14](=[O:15])[N:16]1[C:17]([H:43])([H:44])[C:18]([H:45])([H:46])[C:19]([H:47])([H:48])[C@:20]1([C:21](=[O:22])[O:34][H:62])[H:57])[H:58])([H:59])([H:60])[H:61].[H][N:23]([C:24]1:[C:25]([H:49]):[C:26]([H:50]):[C:27]2:[C:28]([H:51]):[C:29]([H:52]):[C:30]([H:53]):[C:31]([H:54]):[C:32]:2:[C:33]:1[H:55])[H:56]