SMIRKS
[H]C1=C(C([H])([H])[H])C2:C([H]):C([H]):C(N([H])[C:10](=[O:11])[C@:12]([C:13]([C:14]([C:15]([N:16]([C:17](=[N:18][H:40])[N:19]([H:41])[H:42])[H:43])([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([N:20]([C:21](=[O:22])[C@:23]3([H:50])[C:24]([H:51])([H:52])[C:25]([H:53])([H:54])[C:26]([H:55])([H:56])[N:27]3[C:28](=[O:29])[C:30]([N:31]([H:57])[H:58])([H:59])[H:60])[H:61])[H:62]):C([H]):C:2OC1([H])[H]>>[H]O[C:10](=[O:11])[C@:12]([C:13]([C:14]([C:15]([N:16]([C:17](=[N:18][H:40])[N:19]([H:41])[H:42])[H:43])([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([N:20]([C:21](=[O:22])[C@:23]1([H:50])[C:24]([H:51])([H:52])[C:25]([H:53])([H:54])[C:26]([H:55])([H:56])[N:27]1[C:28](=[O:29])[C:30]([N:31]([H:57])[H:58])([H:59])[H:60])[H:61])[H:62]
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-R5828
[C:1]([C:2]1=[C:3]([H:36])[C:4]([H:37])([H:38])[O:5][C:6]2:[C:7]([H:39]):[C:8]([N:9]([C:10](=[O:11])[C@:12]([C:13]([C:14]([C:15]([N:16]([C:17](=[N:18][H:40])[N:19]([H:41])[H:42])[H:43])([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([N:20]([C:21](=[O:22])[C@:23]3([H:50])[C:24]([H:51])([H:52])[C:25]([H:53])([H:54])[C:26]([H:55])([H:56])[N:27]3[C:28](=[O:29])[C:30]([N:31]([H:57])[H:58])([H:59])[H:60])[H:61])[H:62])[H:63]):[C:32]([H:64]):[C:33]([H:65]):[C:34]:21)([H:66])([H:67])[H:68].[H][O:35][H:69]>>[C:10](=[O:11])([C@:12]([C:13]([C:14]([C:15]([N:16]([C:17](=[N:18][H:40])[N:19]([H:41])[H:42])[H:43])([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([N:20]([C:21](=[O:22])[C@:23]1([H:50])[C:24]([H:51])([H:52])[C:25]([H:53])([H:54])[C:26]([H:55])([H:56])[N:27]1[C:28](=[O:29])[C:30]([N:31]([H:57])[H:58])([H:59])[H:60])[H:61])[H:62])[O:35][H:69].[H][N:9]([C:8]1:[C:7]([H:39]):[C:6]2:[C:34](:[C:33]([H:65]):[C:32]:1[H:64])[C:2]([C:1]([H:66])([H:67])[H:68])=[C:3]([H:36])[C:4]([H:37])([H:38])[O:5]2)[H:63]