SMIRKS
[C:1]([C:2]([C:3]([H:46])([H:47])[H:48])=[C:4]([C:5]([S:6][C:7]([C:8]([C@:9]([N:10]([H:49])[H:50])([C:11](=[O:12])[O:13][H:51])[H:52])([H:53])[H:54])([H:55])[H:56])([H:57])[H:58])[H:59])([H:60])([H:61])[H:62].[H]OP(=O)(O[H])OP(=O)(O[H])O[P:29]([O:28][C:27]([C@@:26]1([H:72])[O:25][C@:24]([N:23]2:[C:19]3:[N:18]:[C:17]([H:63]):[N:16]:[C:15]([N:14]([H:77])[H:78]):[C:20]:3:[N:21]:[C:22]:2[H:64])([H:65])[C@@:43]([O:44][H:75])([H:76])[C@@:41]1([O:42][H:73])[H:74])([H:70])[H:71])(=[O:30])[O:31][H:66].[H][O:45][H:79]>>[C:1]([C:2]([C:3]([H:46])([H:47])[H:48])=[C:4]([C:5]([S+:6]([C:7]([C:8]([C@:9]([N:10]([H:49])[H:50])([C:11](=[O:12])[O:13][H:51])[H:52])([H:53])[H:54])([H:55])[H:56])[C:27]([C@@:26]1([H:72])[O:25][C@:24]([N:23]2:[C:19]3:[N:18]:[C:17]([H:63]):[N:16]:[C:15]([N:14]([H:77])[H:78]):[C:20]:3:[N:21]:[C:22]:2[H:64])([H:65])[C@@:43]([O:44][H:75])([H:76])[C@@:41]1([O:42][H:73])[H:74])([H:70])[H:71])([H:57])[H:58])[H:59])([H:60])([H:61])[H:62].[H][O:28][P:29](=[O:30])([O:31][H:66])[O:45][H:79]
Derived Operators
EVODEX.1-F218 - Elemental Balance
| P | -2 |
| O | -7 |
| H | -3 |
EVODEX.1-M286 - Mass Difference
-176.93539
EVODEX.1-E927 - 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]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])(-[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]
EVODEX.1-C414 - Reaction Operator C
[#16:6].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:29]-[#8:28]-[#6:27].[H]-[#8:45]>>[#16:6]-[#6:27].[H]-[#8:28]-[#15:29]-[#8:45]
EVODEX.1-N495 - Reaction Operator N
[#6:5]-[#16:6]-[#6:7].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:29](-[#8:28]-[#6:27](-[#6@@:26])(-[H:70])-[H:71])(=[#8:30])-[#8:31].[H]-[#8:45]-[H:79]>>[#6:5]-[#16:6](-[#6:7])-[#6:27](-[#6@@:26])(-[H:70])-[H:71].[H]-[#8:28]-[#15:29](=[#8:30])(-[#8:31])-[#8:45]-[H:79]
EVODEX.1-Em528 - Reaction Operator Em
[#6:5]-[#16:6]-[#6:7].[#15]-[#8]-[#15:29](-[#8:28]-[#6:27]-[#6:26])(=[#8:30])-[#8:31].[H]-[#8:45]>>[#6:5]-[#16:6](-[#6:7])-[#6:27]-[#6:26].[H]-[#8:28]-[#15:29](=[#8:30])(-[#8:31])-[#8:45]
EVODEX.1-Cm246 - Reaction Operator Cm
[#16:6].[#8]-[#15:29]-[#8:28]-[#6:27].[H]-[#8:45]>>[#16:6]-[#6:27].[H]-[#8:28]-[#15:29]-[#8:45]
EVODEX.1-Nm479 - Reaction Operator Nm
[#6:5]-[#16:6]-[#6:7].[#15]-[#8]-[#15:29](-[#8:28]-[#6:27]-[#6:26])(=[#8:30])-[#8:31].[H]-[#8:45]>>[#6:5]-[#16:6](-[#6:7])-[#6:27]-[#6:26].[H]-[#8:28]-[#15:29](=[#8:30])(-[#8:31])-[#8:45]
Source Full Reactions
EVODEX.1-R3496
[C:1]([C:2]([C:3]([H:46])([H:47])[H:48])=[C:4]([C:5]([S:6][C:7]([C:8]([C@:9]([N:10]([H:49])[H:50])([C:11](=[O:12])[O:13][H:51])[H:52])([H:53])[H:54])([H:55])[H:56])([H:57])[H:58])[H:59])([H:60])([H:61])[H:62].[HH].[N:14]([C:15]1:[N:16]:[C:17]([H:63]):[N:18]:[C:19]2:[C:20]:1:[N:21]:[C:22]([H:64]):[N:23]:2[C@:24]1([H:65])[O:25][C@@:26]([C:27]([O:28][P:29](=[O:30])([O:31][H:66])[O:32][P:33](=[O:34])([O:35][H:67])[O:36][P:37](=[O:38])([O:39][H:68])[O:40][H:69])([H:70])[H:71])([H:72])[C@:41]([O:42][H:73])([H:74])[C@:43]1([O:44][H:75])[H:76])([H:77])[H:78].[H][O:45][H:79]>>[C:1]([C:2]([C:3]([H:46])([H:47])[H:48])=[C:4]([C:5]([S+:6]([C:7]([C:8]([C@:9]([N:10]([H:49])[H:50])([C:11](=[O:12])[O:13][H:51])[H:52])([H:53])[H:54])([H:55])[H:56])[C:27]([C@@:26]1([H:72])[O:25][C@:24]([N:23]2:[C:19]3:[N:18]:[C:17]([H:63]):[N:16]:[C:15]([N:14]([H:77])[H:78]):[C:20]:3:[N:21]:[C:22]:2[H:64])([H:65])[C@@:43]([O:44][H:75])([H:76])[C@@:41]1([O:42][H:73])[H:74])([H:70])[H:71])([H:57])[H:58])[H:59])([H:60])([H:61])[H:62].[H][O:28][P:29](=[O:30])([O:31][H:66])[O:45][H:79].[H][O:32][P:33](=[O:34])([O:35][H:67])[O:36][P:37](=[O:38])([O:39][H:68])[O:40][H:69]