SMIRKS
[H]C1=C(C([H])([H])[H])C2:C([H]):C([H]):C(N([H])[C:10](=[O:11])[C@:12]3([H:31])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[C:15]([H:36])([H:37])[N:16]3[C:17](=[O:18])[C@@:19]([N:20]([H:38])[H:39])([C:21]([O:22][H:40])([H:41])[H:42])[H:43]):C([H]):C:2OC1([H])[H]>>[H]O[C:10](=[O:11])[C@:12]1([H:31])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[C:15]([H:36])([H:37])[N:16]1[C:17](=[O:18])[C@@:19]([N:20]([H:38])[H:39])([C:21]([O:22][H:40])([H:41])[H:42])[H:43]
Derived Operators
EVODEX.1-F254 - Elemental Balance
| C | -10 |
| N | -1 |
| H | -9 |
EVODEX.1-M138 - Mass Difference
-143.07357
EVODEX.1-E982 - Reaction Operator E
[#6:31](-[#6@@:23])(=[#8:32])-[#7](-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](:[#6]:1-[H])-[#8]-[#6](-[H])(-[H])-[#6](-[H])=[#6]-2-[#6](-[H])(-[H])-[H])-[H]>>[#6:31](-[#6@@:23])(=[#8:32])-[#8]-[H]
EVODEX.1-C602 - Reaction Operator C
[H]-[#6]1=[#6](-[#6](-[H])(-[H])-[H])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[#7](-[H])-[#6:37]):[#6](-[H]):[#6]:2-[#8]-[#6]-1(-[H])-[H]>>[H]-[#8]-[#6:37]
EVODEX.1-N759 - Reaction Operator N
[H]-[#6]1=[#6](-[#6](-[H])(-[H])-[H])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[#7](-[H])-[#6:37](-[#6@@:32])=[#8:38]):[#6](-[H]):[#6]:2-[#8]-[#6]-1(-[H])-[H]>>[H]-[#8]-[#6:37](-[#6@@:32])=[#8:38]
EVODEX.1-Em3 - Reaction Operator Em
[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]
EVODEX.1-Nm3 - Reaction Operator Nm
[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]
Source Full Reactions
EVODEX.1-R5619
[C:1]([C:2]1=[C:3]([H:27])[C:4]([H:28])([H:29])[O:5][C:6]2:[C:7]([H:30]):[C:8]([N:9]([C:10](=[O:11])[C@:12]3([H:31])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[C:15]([H:36])([H:37])[N:16]3[C:17](=[O:18])[C@@:19]([N:20]([H:38])[H:39])([C:21]([O:22][H:40])([H:41])[H:42])[H:43])[H:44]):[C:23]([H:45]):[C:24]([H:46]):[C:25]:21)([H:47])([H:48])[H:49].[H][O:26][H:50]>>[C:10](=[O:11])([C@:12]1([H:31])[C:13]([H:32])([H:33])[C:14]([H:34])([H:35])[C:15]([H:36])([H:37])[N:16]1[C:17](=[O:18])[C@@:19]([N:20]([H:38])[H:39])([C:21]([O:22][H:40])([H:41])[H:42])[H:43])[O:26][H:50].[H][N:9]([C:8]1:[C:7]([H:30]):[C:6]2:[C:25](:[C:24]([H:46]):[C:23]:1[H:45])[C:2]([C:1]([H:47])([H:48])[H:49])=[C:3]([H:27])[C:4]([H:28])([H:29])[O:5]2)[H:44]