SMIRKS
[N:1]#[C:2][C:3]([S:4][C:5]([C:6]([C@:7]([N:8]([H:44])[H:45])([C:9](=[O:10])[O:11][H:46])[H:47])([H:48])[H:49])([H:50])[H:51])([H:52])[H:53].[N:12]([C:13]1:[N:14]:[C:15]([H:54]):[N:16]:[C:17]2:[C:18]:1:[N:19]:[C:20]([H:55]):[N:21]:2[C@:22]1([H:56])[O:23][C@@:24]([C:25]([O:26][P:27](=[O:28])([O:29][H:57])[O:30][P:31](=[O:32])([O:33][H:58])[O:34][P:35](=[O:36])([O:37][H:59])[O:38][H:60])([H:61])[H:62])([H:63])[C@:39]([O:40][H:64])([H:65])[C@:41]1([O:42][H:66])[H:67])([H:68])[H:69]>>[N:1]#[C:2][C:3]([S+:4]([C:5]([C:6]([C@:7]([N:8]([H:44])[H:45])([C:9](=[O:10])[O:11][H:46])[H:47])([H:48])[H:49])([H:50])[H:51])[C:25]([C@@:24]1([H:63])[O:23][C@:22]([N:21]2:[C:17]3:[N:16]:[C:15]([H:54]):[N:14]:[C:13]([N:12]([H:68])[H:69]):[C:18]:3:[N:19]:[C:20]:2[H:55])([H:56])[C@@:41]([O:42][H:66])([H:67])[C@@:39]1([O:40][H:64])[H:65])([H:61])[H:62])([H:52])[H:53].[H]O[P:27]([O:26][H])(=[O:28])[O:29][H:57].[H][O:30][P:31](=[O:32])([O:33][H:58])[O:34][P:35](=[O:36])([O:37][H:59])[O:38][H:60]
Derived Operators
EVODEX.1-M415 - Mass Difference
19.01839
EVODEX.1-E1236 - Reaction Operator E
[#6:3]-[#16:4]-[#6:5].[#6:25](-[#6@@:24]-[#6@:39](-[#8:40])(-[H:65])-[#6@:41](-[#6@:22])(-[#8:42])-[H:67])(-[#8:26]-[#15:27](=[#8:28])(-[#8:29])-[#8:30]-[#15:31])(-[H:61])-[H:62]>>[#6:3]-[#16:4](-[#6:5])-[#6:25](-[#6@@:24]-[#6@:39](-[#6@:41](-[#6@:22])(-[#8:42])-[H:67])(-[#8:40])-[H:65])(-[H:61])-[H:62].[#8:26](-[#15:27](=[#8:28])(-[#8:29])-[#8]-[H])-[H].[#8:30](-[#15:31])-[H]
EVODEX.1-C420 - Reaction Operator C
[#16:4].([#6:25]-[#8:26]-[#15:27]-[#8:30].[#6@:39]-[#6@:41])>>([#16:4]-[#6:25].[#6@@:41]-[#6@@:39]).[H]-[#8]-[#15:27]-[#8:26]-[H].[H]-[#8:30]
EVODEX.1-N501 - Reaction Operator N
[#6:3]-[#16:4]-[#6:5].[#6:25](-[#6@@:24]-[#6@:39](-[#8:40])(-[H:65])-[#6@:41](-[#6@:22])(-[#8:42])-[H:67])(-[#8:26]-[#15:27](=[#8:28])(-[#8:29])-[#8:30]-[#15:31])(-[H:61])-[H:62]>>[#6:3]-[#16:4](-[#6:5])-[#6:25](-[#6@@:24]-[#6@:39](-[#6@:41](-[#6@:22])(-[#8:42])-[H:67])(-[#8:40])-[H:65])(-[H:61])-[H:62].[H]-[#8]-[#15:27](-[#8:26]-[H])(=[#8:28])-[#8:29].[H]-[#8:30]-[#15:31]
EVODEX.1-Em533 - Reaction Operator Em
[#6:3]-[#16:4]-[#6:5].[#6:24]-[#6:25]-[#8:26]-[#15:27](=[#8:28])(-[#8:29])-[#8:30]-[#15:31]>>[#6:3]-[#16:4](-[#6:5])-[#6:25]-[#6:24].[H]-[#8]-[#15:27](-[#8:26]-[H])(=[#8:28])-[#8:29].[H]-[#8:30]-[#15:31]
EVODEX.1-Cm249 - Reaction Operator Cm
[#16:4].[#6:25]-[#8:26]-[#15:27]-[#8:30]>>[#16:4]-[#6:25].[#8]-[#15:27]-[#8:26]-[H].[H]-[#8:30]
EVODEX.1-Nm484 - Reaction Operator Nm
[#6:3]-[#16:4]-[#6:5].[#6:24]-[#6:25]-[#8:26]-[#15:27](=[#8:28])(-[#8:29])-[#8:30]-[#15:31]>>[#6:3]-[#16:4](-[#6:5])-[#6:25]-[#6:24].[H]-[#8]-[#15:27](-[#8:26]-[H])(=[#8:28])-[#8:29].[H]-[#8:30]-[#15:31]
Source Full Reactions
EVODEX.1-R3497
[HH].[N:1]#[C:2][C:3]([S:4][C:5]([C:6]([C@:7]([N:8]([H:44])[H:45])([C:9](=[O:10])[O:11][H:46])[H:47])([H:48])[H:49])([H:50])[H:51])([H:52])[H:53].[N:12]([C:13]1:[N:14]:[C:15]([H:54]):[N:16]:[C:17]2:[C:18]:1:[N:19]:[C:20]([H:55]):[N:21]:2[C@:22]1([H:56])[O:23][C@@:24]([C:25]([O:26][P:27](=[O:28])([O:29][H:57])[O:30][P:31](=[O:32])([O:33][H:58])[O:34][P:35](=[O:36])([O:37][H:59])[O:38][H:60])([H:61])[H:62])([H:63])[C@:39]([O:40][H:64])([H:65])[C@:41]1([O:42][H:66])[H:67])([H:68])[H:69].[H][O:43][H:70]>>[N:1]#[C:2][C:3]([S+:4]([C:5]([C:6]([C@:7]([N:8]([H:44])[H:45])([C:9](=[O:10])[O:11][H:46])[H:47])([H:48])[H:49])([H:50])[H:51])[C:25]([C@@:24]1([H:63])[O:23][C@:22]([N:21]2:[C:17]3:[N:16]:[C:15]([H:54]):[N:14]:[C:13]([N:12]([H:68])[H:69]):[C:18]:3:[N:19]:[C:20]:2[H:55])([H:56])[C@@:41]([O:42][H:66])([H:67])[C@@:39]1([O:40][H:64])[H:65])([H:61])[H:62])([H:52])[H:53].[H][O:26][P:27](=[O:28])([O:29][H:57])[O:43][H:70].[H][O:30][P:31](=[O:32])([O:33][H:58])[O:34][P:35](=[O:36])([O:37][H:59])[O:38][H:60]