SMIRKS
[C:1](=[C:2]([C:3]([H:45])([H:46])[H:47])[C:4]([S:5][C:6]([C:7]([C@:8]([N:9]([H:48])[H:49])([C:10](=[O:11])[O:12][H:50])[H:51])([H:52])[H:53])([H:54])[H:55])([H:56])[H:57])([H:58])[H:59].[H]OP(=O)(O[C:26]([C@@:25]1([H:69])[O:24][C@:23]([N:22]2:[C:18]3:[N:17]:[C:16]([H:60]):[N:15]:[C:14]([N:13]([H:74])[H:75]):[C:19]:3:[N:20]:[C:21]:2[H:61])([H:62])[C@@:42]([O:43][H:72])([H:73])[C@@:40]1([O:41][H:70])[H:71])([H:67])[H:68])[O:31][P:32](=[O:33])([O:34][H:64])[O:35][P:36](=[O:37])([O:38][H:65])[O:39][H:66]>>[C:1](=[C:2]([C:3]([H:45])([H:46])[H:47])[C:4]([S+:5]([C:6]([C:7]([C@:8]([N:9]([H:48])[H:49])([C:10](=[O:11])[O:12][H:50])[H:51])([H:52])[H:53])([H:54])[H:55])[C:26]([C@@:25]1([H:69])[O:24][C@:23]([N:22]2:[C:18]3:[N:17]:[C:16]([H:60]):[N:15]:[C:14]([N:13]([H:74])[H:75]):[C:19]:3:[N:20]:[C:21]:2[H:61])([H:62])[C@@:42]([O:43][H:72])([H:73])[C@@:40]1([O:41][H:70])[H:71])([H:67])[H:68])([H:56])[H:57])([H:58])[H:59].[H][O:31][P:32](=[O:33])([O:34][H:64])[O:35][P:36](=[O:37])([O:38][H:65])[O:39][H:66]
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-R3491
[C:1](=[C:2]([C:3]([H:45])([H:46])[H:47])[C:4]([S:5][C:6]([C:7]([C@:8]([N:9]([H:48])[H:49])([C:10](=[O:11])[O:12][H:50])[H:51])([H:52])[H:53])([H:54])[H:55])([H:56])[H:57])([H:58])[H:59].[HH].[N:13]([C:14]1:[N:15]:[C:16]([H:60]):[N:17]:[C:18]2:[C:19]:1:[N:20]:[C:21]([H:61]):[N:22]:2[C@:23]1([H:62])[O:24][C@@:25]([C:26]([O:27][P:28](=[O:29])([O:30][H:63])[O:31][P:32](=[O:33])([O:34][H:64])[O:35][P:36](=[O:37])([O:38][H:65])[O:39][H:66])([H:67])[H:68])([H:69])[C@:40]([O:41][H:70])([H:71])[C@:42]1([O:43][H:72])[H:73])([H:74])[H:75].[H][O:44][H:76]>>[C:1](=[C:2]([C:3]([H:45])([H:46])[H:47])[C:4]([S+:5]([C:6]([C:7]([C@:8]([N:9]([H:48])[H:49])([C:10](=[O:11])[O:12][H:50])[H:51])([H:52])[H:53])([H:54])[H:55])[C:26]([C@@:25]1([H:69])[O:24][C@:23]([N:22]2:[C:18]3:[N:17]:[C:16]([H:60]):[N:15]:[C:14]([N:13]([H:74])[H:75]):[C:19]:3:[N:20]:[C:21]:2[H:61])([H:62])[C@@:42]([O:43][H:72])([H:73])[C@@:40]1([O:41][H:70])[H:71])([H:67])[H:68])([H:56])[H:57])([H:58])[H:59].[H][O:27][P:28](=[O:29])([O:30][H:63])[O:44][H:76].[H][O:31][P:32](=[O:33])([O:34][H:64])[O:35][P:36](=[O:37])([O:38][H:65])[O:39][H:66]