SMIRKS
[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([H:42])[H:43])([C:7](=[O:8])[O:9][H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])([H:51])[H:52].[N:10]([C:11]1:[N:12]:[C:13]([H:53]):[N:14]:[C:15]2:[C:16]:1:[N:17]:[C:18]([H:54]):[N:19]:2[C@:20]1([H:55])[O:21][C@@:22]([C:23]([O:24][P:25](=[O:26])([O:27][H:56])[O:28][P:29](=[O:30])([O:31][H:57])[O:32][P:33](=[O:34])([O:35][H:58])[O:36][H:59])([H:60])[H:61])([H:62])[C@:37]([O:38][H:63])([H:64])[C@:39]1([O:40][H:65])[H:66])([H:67])[H:68].[H][O:41][H:69]>>[C:1]([S+:2]([C:3]([C:4]([C@:5]([N:6]([H:42])[H:43])([C:7](=[O:8])[O:9][H:44])[H:45])([H:46])[H:47])([H:48])[H:49])[C:23]([C@@:22]1([H:62])[O:21][C@:20]([N:19]2:[C:15]3:[N:14]:[C:13]([H:53]):[N:12]:[C:11]([N:10]([H:67])[H:68]):[C:16]:3:[N:17]:[C:18]:2[H:54])([H:55])[C@@:39]([O:40][H:65])([H:66])[C@@:37]1([O:38][H:63])[H:64])([H:60])[H:61])([H:50])([H:51])[H:52].[H][O:24][P:25](=[O:26])([O:27][H:56])[O:41][H:69].[H][O:28][P:29](=[O:30])([O:31][H:57])[O:32][P:33](=[O:34])([O:35][H:58])[O:36][H:59]
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-R3481
[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([H:42])[H:43])([C:7](=[O:8])[O:9][H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])([H:51])[H:52].[HH].[N:10]([C:11]1:[N:12]:[C:13]([H:53]):[N:14]:[C:15]2:[C:16]:1:[N:17]:[C:18]([H:54]):[N:19]:2[C@:20]1([H:55])[O:21][C@@:22]([C:23]([O:24][P:25](=[O:26])([O:27][H:56])[O:28][P:29](=[O:30])([O:31][H:57])[O:32][P:33](=[O:34])([O:35][H:58])[O:36][H:59])([H:60])[H:61])([H:62])[C@:37]([O:38][H:63])([H:64])[C@:39]1([O:40][H:65])[H:66])([H:67])[H:68].[H][O:41][H:69]>>[C:1]([S+:2]([C:3]([C:4]([C@:5]([N:6]([H:42])[H:43])([C:7](=[O:8])[O:9][H:44])[H:45])([H:46])[H:47])([H:48])[H:49])[C:23]([C@@:22]1([H:62])[O:21][C@:20]([N:19]2:[C:15]3:[N:14]:[C:13]([H:53]):[N:12]:[C:11]([N:10]([H:67])[H:68]):[C:16]:3:[N:17]:[C:18]:2[H:54])([H:55])[C@@:39]([O:40][H:65])([H:66])[C@@:37]1([O:38][H:63])[H:64])([H:60])[H:61])([H:50])([H:51])[H:52].[H][O:24][P:25](=[O:26])([O:27][H:56])[O:41][H:69].[H][O:28][P:29](=[O:30])([O:31][H:57])[O:32][P:33](=[O:34])([O:35][H:58])[O:36][H:59]