SMIRKS
[C: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])([H:54])[H:55])([H:56])([H:57])[H:58].[N:12]([C:13]1:[N:14]:[C:15]([H:59]):[N:16]:[C:17]2:[C:18]:1:[N:19]:[C:20]([H:60]):[N:21]:2[C@:22]1([H:61])[O:23][C@@:24]([C:25]([O:26][P:27](=[O:28])([O:29][H:62])[O:30][P:31](=[O:32])([O:33][H:63])[O:34][P:35](=[O:36])([O:37][H:64])[O:38][H:65])([H:66])[H:67])([H:68])[C@:39]([O:40][H:69])([H:70])[C@:41]1([O:42][H:71])[H:72])([H:73])[H:74].[H][O:43][H:75]>>[C: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:68])[O:23][C@:22]([N:21]2:[C:17]3:[N:16]:[C:15]([H:59]):[N:14]:[C:13]([N:12]([H:73])[H:74]):[C:18]:3:[N:19]:[C:20]:2[H:60])([H:61])[C@@:41]([O:42][H:71])([H:72])[C@@:39]1([O:40][H:69])[H:70])([H:66])[H:67])([H:52])[H:53])([H:54])[H:55])([H:56])([H:57])[H:58].[H][O:26][P:27](=[O:28])([O:29][H:62])[O:43][H:75].[H][O:30][P:31](=[O:32])([O:33][H:63])[O:34][P:35](=[O:36])([O:37][H:64])[O:38][H:65]
Derived Operators
EVODEX.1-M91 - Mass Difference
1.00783
EVODEX.1-E2 - 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].[#8:43](-[H:70])-[H]>>[#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])-[#8:43]-[H:70])-[H].[#8:30](-[#15:31])-[H]
EVODEX.1-C413 - Reaction Operator C
[#16:6].([#6:27]-[#8:28]-[#15:29]-[#8:32].[#6@:41]-[#6@:43]).[H]-[#8:45]>>([#16:6]-[#6:27].[#6@@:43]-[#6@@:41]).[H]-[#8:28]-[#15:29]-[#8:45].[H]-[#8:32]
EVODEX.1-N494 - Reaction Operator N
[#6:5]-[#16:6]-[#6:7].[#6:27](-[#6@@:26]-[#6@:41](-[#8:42])(-[H:76])-[#6@:43](-[#6@:24])(-[#8:44])-[H:78])(-[#8:28]-[#15:29](=[#8:30])(-[#8:31])-[#8:32]-[#15:33])(-[H:72])-[H:73].[H]-[#8:45]-[H:81]>>[#6:5]-[#16:6](-[#6:7])-[#6:27](-[#6@@:26]-[#6@:41](-[#6@:43](-[#6@:24])(-[#8:44])-[H:78])(-[#8:42])-[H:76])(-[H:72])-[H:73].[H]-[#8:28]-[#15:29](=[#8:30])(-[#8:31])-[#8:45]-[H:81].[H]-[#8:32]-[#15:33]
EVODEX.1-Em527 - Reaction Operator Em
[#6:5]-[#16:6]-[#6:7].[#6:26]-[#6:27]-[#8:28]-[#15:29](=[#8:30])(-[#8:31])-[#8:32]-[#15:33].[H]-[#8:45]>>[#6:5]-[#16:6](-[#6:7])-[#6:27]-[#6:26].[H]-[#8:28]-[#15:29](=[#8:30])(-[#8:31])-[#8:45].[H]-[#8:32]-[#15:33]
EVODEX.1-Cm245 - Reaction Operator Cm
[#16:6].[#6:27]-[#8:28]-[#15:29]-[#8:32].[H]-[#8:45]>>[#16:6]-[#6:27].[H]-[#8:28]-[#15:29]-[#8:45].[H]-[#8:32]
EVODEX.1-Nm478 - Reaction Operator Nm
[#6:5]-[#16:6]-[#6:7].[#6:26]-[#6:27]-[#8:28]-[#15:29](=[#8:30])(-[#8:31])-[#8:32]-[#15:33].[H]-[#8:45]>>[#6:5]-[#16:6](-[#6:7])-[#6:27]-[#6:26].[H]-[#8:28]-[#15:29](=[#8:30])(-[#8:31])-[#8:45].[H]-[#8:32]-[#15:33]
Source Full Reactions
EVODEX.1-R3488
[C: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])([H:54])[H:55])([H:56])([H:57])[H:58].[HH].[N:12]([C:13]1:[N:14]:[C:15]([H:59]):[N:16]:[C:17]2:[C:18]:1:[N:19]:[C:20]([H:60]):[N:21]:2[C@:22]1([H:61])[O:23][C@@:24]([C:25]([O:26][P:27](=[O:28])([O:29][H:62])[O:30][P:31](=[O:32])([O:33][H:63])[O:34][P:35](=[O:36])([O:37][H:64])[O:38][H:65])([H:66])[H:67])([H:68])[C@:39]([O:40][H:69])([H:70])[C@:41]1([O:42][H:71])[H:72])([H:73])[H:74].[H][O:43][H:75]>>[C: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:68])[O:23][C@:22]([N:21]2:[C:17]3:[N:16]:[C:15]([H:59]):[N:14]:[C:13]([N:12]([H:73])[H:74]):[C:18]:3:[N:19]:[C:20]:2[H:60])([H:61])[C@@:41]([O:42][H:71])([H:72])[C@@:39]1([O:40][H:69])[H:70])([H:66])[H:67])([H:52])[H:53])([H:54])[H:55])([H:56])([H:57])[H:58].[H][O:26][P:27](=[O:28])([O:29][H:62])[O:43][H:75].[H][O:30][P:31](=[O:32])([O:33][H:63])[O:34][P:35](=[O:36])([O:37][H:64])[O:38][H:65]