SMIRKS
[C:12]([S+:13]([C:14]([C:15]([C@:16]([N:17]([H:39])[H:40])([C:18](=[O:19])[O:20][H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[C:21]([C@@:22]1([H:47])[O:23][C@:24]([N:25]2:[C:26]([H:48]):[N:27]:[C:28]3:[C:29]([N:30]([H:49])[H:50]):[N:31]:[C:32]([H:51]):[N:33]:[C:34]:2:3)([H:52])[C@@:35]([O:36][H:53])([H:54])[C@@:37]1([O:38][H:55])[H:56])([H:57])[H:58])([H:59])([H:60])[H:61].[H][N:11]([C:10]1:[C:5]([C:3]([O:2][C:1]([H:68])([H:69])[H:70])=[O:4]):[C:6]([H:62]):[C:7]([H:63]):[C:8]([H:64]):[C:9]:1[H:65])[H:66]>>[C:1]([O:2][C:3](=[O:4])[C:5]1:[C:6]([H:62]):[C:7]([H:63]):[C:8]([H:64]):[C:9]([H:65]):[C:10]:1[N:11]([C:12]([H:59])([H:60])[H:61])[H:66])([H:68])([H:69])[H:70].[S:13]([C:14]([C:15]([C@:16]([N:17]([H:39])[H:40])([C:18](=[O:19])[O:20][H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[C:21]([C@@:22]1([H:47])[O:23][C@:24]([N:25]2:[C:26]([H:48]):[N:27]:[C:28]3:[C:29]([N:30]([H:49])[H:50]):[N:31]:[C:32]([H:51]):[N:33]:[C:34]:2:3)([H:52])[C@@:35]([O:36][H:53])([H:54])[C@@:37]1([O:38][H:55])[H:56])([H:57])[H:58]
Derived Operators
EVODEX.1-M23 - Mass Difference
-1.00783
EVODEX.1-E36 - Reaction Operator E
[#6:1](-[#16:2](-[#6:3])-[#6:10])(-[H:56])(-[H:57])-[H:58].[#7:28](-[#6:29])(-[H:66])-[H]>>[#6:1](-[#7:28](-[#6:29])-[H:66])(-[H:56])(-[H:57])-[H:58].[#16:2](-[#6:3])-[#6:10]
EVODEX.1-N1198 - Reaction Operator N
[#6:1](-[#16:2](-[#6:3])-[#6:10])(-[H:56])(-[H:57])-[H:58].[H]-[#7:28](-[#6:29])-[H:66]>>[#6:1](-[#7:28](-[#6:29])-[H:66])(-[H:56])(-[H:57])-[H:58].[#16:2](-[#6:3])-[#6:10]
EVODEX.1-Em396 - Reaction Operator Em
[#6:1]-[#16:2](-[#6:3])-[#6:10].[H]-[#7:28]-[#6:29]>>[#6:1]-[#7:28]-[#6:29].[#16:2](-[#6:3])-[#6:10]
EVODEX.1-Nm356 - Reaction Operator Nm
[#6:1]-[#16:2](-[#6:3])-[#6:10].[H]-[#7:28]-[#6:29]>>[#6:1]-[#7:28]-[#6:29].[#16:2](-[#6:3])-[#6:10]
Source Full Reactions
EVODEX.1-R1238
[C:12]([S+:13]([C:14]([C:15]([C@:16]([N:17]([H:39])[H:40])([C:18](=[O:19])[O:20][H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[C:21]([C@@:22]1([H:47])[O:23][C@:24]([N:25]2:[C:26]([H:48]):[N:27]:[C:28]3:[C:29]([N:30]([H:49])[H:50]):[N:31]:[C:32]([H:51]):[N:33]:[C:34]:2:3)([H:52])[C@@:35]([O:36][H:53])([H:54])[C@@:37]1([O:38][H:55])[H:56])([H:57])[H:58])([H:59])([H:60])[H:61].[H][N:11]([C:10]1:[C:5]([C:3]([O:2][C:1]([H:68])([H:69])[H:70])=[O:4]):[C:6]([H:62]):[C:7]([H:63]):[C:8]([H:64]):[C:9]:1[H:65])[H:66]>>[C:1]([O:2][C:3](=[O:4])[C:5]1:[C:6]([H:62]):[C:7]([H:63]):[C:8]([H:64]):[C:9]([H:65]):[C:10]:1[N:11]([C:12]([H:59])([H:60])[H:61])[H:66])([H:68])([H:69])[H:70].[HH].[S:13]([C:14]([C:15]([C@:16]([N:17]([H:39])[H:40])([C:18](=[O:19])[O:20][H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[C:21]([C@@:22]1([H:47])[O:23][C@:24]([N:25]2:[C:26]([H:48]):[N:27]:[C:28]3:[C:29]([N:30]([H:49])[H:50]):[N:31]:[C:32]([H:51]):[N:33]:[C:34]:2:3)([H:52])[C@@:35]([O:36][H:53])([H:54])[C@@:37]1([O:38][H:55])[H:56])([H:57])[H:58]