SMIRKS
[H][S:8][C:7]([C@@:5]([C:3]([O:2][C:1]([H:42])([H:43])[H:44])=[O:4])([N:6]([H:36])[H:37])[H:41])([H:39])[H:40].[C:9]([S+:10]([C:11]([C:12]([C@:13]([N:14]([H:45])[H:46])([C:15](=[O:16])[O:17][H:47])[H:48])([H:49])[H:50])([H:51])[H:52])[C:18]([C@@:19]1([H:53])[O:20][C@:21]([N:22]2:[C:23]([H:54]):[N:24]:[C:25]3:[C:26]([N:27]([H:55])[H:56]):[N:28]:[C:29]([H:57]):[N:30]:[C:31]:2:3)([H:58])[C@@:32]([O:33][H:59])([H:60])[C@@:34]1([O:35][H:61])[H:62])([H:63])[H:64])([H:65])([H:66])[H:67]>>[C:1]([O:2][C:3](=[O:4])[C@@:5]([N:6]([H:36])[H:37])([C:7]([S:8][C:9]([H:65])([H:66])[H:67])([H:39])[H:40])[H:41])([H:42])([H:43])[H:44].[S:10]([C:11]([C:12]([C@:13]([N:14]([H:45])[H:46])([C:15](=[O:16])[O:17][H:47])[H:48])([H:49])[H:50])([H:51])[H:52])[C:18]([C@@:19]1([H:53])[O:20][C@:21]([N:22]2:[C:23]([H:54]):[N:24]:[C:25]3:[C:26]([N:27]([H:55])[H:56]):[N:28]:[C:29]([H:57]):[N:30]:[C:31]:2:3)([H:58])[C@@:32]([O:33][H:59])([H:60])[C@@:34]1([O:35][H:61])[H:62])([H:63])[H:64]
Derived Operators
EVODEX.1-M23 - Mass Difference
-1.00783
EVODEX.1-E35 - Reaction Operator E
[#6:1](-[#16:2](-[#6:3])-[#6:10])(-[H:60])(-[H:61])-[H:62].[#16:28](-[#6:29])-[H]>>[#6:1](-[#16:28]-[#6:29])(-[H:60])(-[H:61])-[H:62].[#16:2](-[#6:3])-[#6:10]
EVODEX.1-N283 - Reaction Operator N
[#6:1](-[#16:2](-[#6:3])-[#6:10])(-[H:54])(-[H:55])-[H:56].[H]-[#16:31]-[#6:30]>>[#6:1](-[#16:31]-[#6:30])(-[H:54])(-[H:55])-[H:56].[#16:2](-[#6:3])-[#6:10]
EVODEX.1-Em86 - Reaction Operator Em
[#6:1]-[#16:2](-[#6:3])-[#6:10].[H]-[#16:31]-[#6:30]>>[#6:1]-[#16:31]-[#6:30].[#16:2](-[#6:3])-[#6:10]
EVODEX.1-Nm122 - Reaction Operator Nm
[#6:1]-[#16:2](-[#6:3])-[#6:10].[H]-[#16:31]-[#6:30]>>[#6:1]-[#16:31]-[#6:30].[#16:2](-[#6:3])-[#6:10]
Source Full Reactions
EVODEX.1-R1797
[H][S:8][C:7]([C@@:5]([C:3]([O:2][C:1]([H:42])([H:43])[H:44])=[O:4])([N:6]([H:36])[H:37])[H:41])([H:39])[H:40].[C:9]([S+:10]([C:11]([C:12]([C@:13]([N:14]([H:45])[H:46])([C:15](=[O:16])[O:17][H:47])[H:48])([H:49])[H:50])([H:51])[H:52])[C:18]([C@@:19]1([H:53])[O:20][C@:21]([N:22]2:[C:23]([H:54]):[N:24]:[C:25]3:[C:26]([N:27]([H:55])[H:56]):[N:28]:[C:29]([H:57]):[N:30]:[C:31]:2:3)([H:58])[C@@:32]([O:33][H:59])([H:60])[C@@:34]1([O:35][H:61])[H:62])([H:63])[H:64])([H:65])([H:66])[H:67]>>[C:1]([O:2][C:3](=[O:4])[C@@:5]([N:6]([H:36])[H:37])([C:7]([S:8][C:9]([H:65])([H:66])[H:67])([H:39])[H:40])[H:41])([H:42])([H:43])[H:44].[HH].[S:10]([C:11]([C:12]([C@:13]([N:14]([H:45])[H:46])([C:15](=[O:16])[O:17][H:47])[H:48])([H:49])[H:50])([H:51])[H:52])[C:18]([C@@:19]1([H:53])[O:20][C@:21]([N:22]2:[C:23]([H:54]):[N:24]:[C:25]3:[C:26]([N:27]([H:55])[H:56]):[N:28]:[C:29]([H:57]):[N:30]:[C:31]:2:3)([H:58])[C@@:32]([O:33][H:59])([H:60])[C@@:34]1([O:35][H:61])[H:62])([H:63])[H:64]