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]OP(=O)(O[C:25]([C@@:24]1([H:66])[O:23][C@:22]([N:21]2:[C:17]3:[N:16]:[C:15]([H:57]):[N:14]:[C:13]([N:12]([H:71])[H:72]):[C:18]:3:[N:19]:[C:20]:2[H:58])([H:59])[C@@:41]([O:42][H:69])([H:70])[C@@:39]1([O:40][H:67])[H:68])([H:64])[H:65])[O:30][P:31](=[O:32])([O:33][H:61])[O:34][P:35](=[O:36])([O:37][H:62])[O:38][H:63]>>[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:66])[O:23][C@:22]([N:21]2:[C:17]3:[N:16]:[C:15]([H:57]):[N:14]:[C:13]([N:12]([H:71])[H:72]):[C:18]:3:[N:19]:[C:20]:2[H:58])([H:59])[C@@:41]([O:42][H:69])([H:70])[C@@:39]1([O:40][H:67])[H:68])([H:64])[H:65])([H:52])[H:53])[H:54])([H:55])[H:56].[H][O:30][P:31](=[O:32])([O:33][H:61])[O:34][P:35](=[O:36])([O:37][H:62])[O:38][H:63]
Derived Operators
EVODEX.1-M416 - Mass Difference
-78.9585
EVODEX.1-E1237 - 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]-[#15](=[#8])(-[#8]-[H])-[#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].[#8:30](-[#15:31])-[H]
EVODEX.1-C415 - Reaction Operator C
[#16:6].[H]-[#8]-[#15](=[#8])(-[#8]-[#6:27])-[#8:32]>>[#16:6]-[#6:27].[H]-[#8:32]
EVODEX.1-N496 - Reaction Operator N
[#6:5]-[#16:6]-[#6:7].[H]-[#8]-[#15](=[#8])(-[#8]-[#6:27](-[#6@@:26])(-[H:72])-[H:73])-[#8:32]-[#15:33]>>[#6:5]-[#16:6](-[#6:7])-[#6:27](-[#6@@:26])(-[H:72])-[H:73].[H]-[#8:32]-[#15:33]
EVODEX.1-Em529 - Reaction Operator Em
[#6:5]-[#16:6]-[#6:7].[#8]-[#15](=[#8])(-[#8]-[#6:27]-[#6:26])-[#8:32]-[#15:33]>>[#6:5]-[#16:6](-[#6:7])-[#6:27]-[#6:26].[H]-[#8:32]-[#15:33]
EVODEX.1-Cm247 - Reaction Operator Cm
[#16:6].[#15](-[#8]-[#6:27])-[#8:32]>>[#16:6]-[#6:27].[H]-[#8:32]
EVODEX.1-Nm480 - Reaction Operator Nm
[#6:5]-[#16:6]-[#6:7].[#8]-[#15](=[#8])(-[#8]-[#6:27]-[#6:26])-[#8:32]-[#15:33]>>[#6:5]-[#16:6](-[#6:7])-[#6:27]-[#6:26].[H]-[#8:32]-[#15:33]
Source Full Reactions
EVODEX.1-R3486
[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].[HH].[N:12]([C:13]1:[N:14]:[C:15]([H:57]):[N:16]:[C:17]2:[C:18]:1:[N:19]:[C:20]([H:58]):[N:21]:2[C@:22]1([H:59])[O:23][C@@:24]([C:25]([O:26][P:27](=[O:28])([O:29][H:60])[O:30][P:31](=[O:32])([O:33][H:61])[O:34][P:35](=[O:36])([O:37][H:62])[O:38][H:63])([H:64])[H:65])([H:66])[C@:39]([O:40][H:67])([H:68])[C@:41]1([O:42][H:69])[H:70])([H:71])[H:72].[H][O:43][H:73]>>[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:66])[O:23][C@:22]([N:21]2:[C:17]3:[N:16]:[C:15]([H:57]):[N:14]:[C:13]([N:12]([H:71])[H:72]):[C:18]:3:[N:19]:[C:20]:2[H:58])([H:59])[C@@:41]([O:42][H:69])([H:70])[C@@:39]1([O:40][H:67])[H:68])([H:64])[H:65])([H:52])[H:53])[H:54])([H:55])[H:56].[H][O:26][P:27](=[O:28])([O:29][H:60])[O:43][H:73].[H][O:30][P:31](=[O:32])([O:33][H:61])[O:34][P:35](=[O:36])([O:37][H:62])[O:38][H:63]