SMIRKS
[H][N:11]([C@@:12]([C:13]([S:14][H:47])([H:48])[H:49])([C:15](=[O:16])[O:17][H:50])[H:51])[H:52].[N:1]([C@@:2]([C:3]([C:4]([C:5](=[O:6])[O:7][H:54])([H:55])[H:56])([H:57])[H:58])([C:8](=[O:9])[O:10][H:59])[H:60])([H:61])[H:62].[H]OP(=O)(O[H])O[P:32]([O:31][P:28]([O:27][C:26]([C@@:25]1([H:72])[O:24][C@:23]([N:22]2:[C:21]([H:64]):[C:20]([H:63]):[C:19](=[O:18]):[N:46]([H:77]):[C:44]:2=[O:45])([H:65])[C@@:42]([O:43][H:75])([H:76])[C@@:40]1([O:41][H:73])[H:74])([H:70])[H:71])(=[O:29])[O:30][H:66])(=[O:33])[O:34][H:67]>>[N:1]([C@@:2]([C:3]([C:4]([C:5](=[O:6])[N:11]([C@@:12]([C:13]([S:14][H:47])([H:48])[H:49])([C:15](=[O:16])[O:17][H:50])[H:51])[H:52])([H:55])[H:56])([H:57])[H:58])([C:8](=[O:9])[O:10][H:59])[H:60])([H:61])[H:62].[O:7]([P:32]([O:31][P:28]([O:27][C:26]([C@@:25]1([H:72])[O:24][C@:23]([N:22]2:[C:21]([H:64]):[C:20]([H:63]):[C:19](=[O:18]):[N:46]([H:77]):[C:44]:2=[O:45])([H:65])[C@@:42]([O:43][H:75])([H:76])[C@@:40]1([O:41][H:73])[H:74])([H:70])[H:71])(=[O:29])[O:30][H:66])(=[O:33])[O:34][H:67])[H:54]
Derived Operators
EVODEX.1-F175 - Elemental Balance
| P | -1 |
| O | -4 |
| H | -3 |
EVODEX.1-M10 - Mass Difference
-97.97689
EVODEX.1-E846 - Reaction Operator E
[#6:2]-[#6:3](=[#8:4])-[#8:5]-[H:51].([#8:38]-[#15:39](=[#8:40])(-[#8:41])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:48]-[#6@@:47](-[#6@@:32])(-[H:67])-[#6@:49](-[#6@:30])(-[#8:50])-[H:69]).[#7:6](-[#6@:7])(-[H:84])-[H]>>[#6:2]-[#6:3](=[#8:4])-[#7:6](-[#6@:7])-[H:84].([#8:5](-[#15:39](-[#8:38])(=[#8:40])-[#8:41])-[H:51].[#8:50]-[#6@:49](-[#6@:30])(-[H:69])-[#6@@:47](-[#6@@:32])(-[#8:48])-[H:67])
EVODEX.1-C176 - Reaction Operator C
[H]-[#7:16].[#6:13]-[#8:15].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:47]>>[#6:13]-[#7:16].[#8:15]-[#15:47]
EVODEX.1-N88 - Reaction Operator N
[H]-[#7:16](-[#6@@:17])-[H:68].[#6:13](-[#6@@:2])(=[#8:14])-[#8:15]-[H:78].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:47](-[#8:46])(=[#8:48])-[#8:49]>>[#6:13](-[#6@@:2])(=[#8:14])-[#7:16](-[#6@@:17])-[H:68].[#8:15](-[#15:47](-[#8:46])(=[#8:48])-[#8:49])-[H:78]
EVODEX.1-Em34 - Reaction Operator Em
[#6:40]-[#6:42](=[#8:43])-[#8:44].[H]-[#7:47]-[#6:46].[#15]-[#8]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]>>[#6:40]-[#6:42](=[#8:43])-[#7:47]-[#6:46].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]
EVODEX.1-Cm50 - Reaction Operator Cm
[#6:42]-[#8:44].[H]-[#7:47].[#8]-[#15:72]>>[#6:42]-[#7:47].[#8:44]-[#15:72]
EVODEX.1-Nm35 - Reaction Operator Nm
[#6:40]-[#6:42](=[#8:43])-[#8:44].[H]-[#7:47]-[#6:46].[#15]-[#8]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]>>[#6:40]-[#6:42](=[#8:43])-[#7:47]-[#6:46].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]
Source Full Reactions
EVODEX.1-R7661
[H][N:11]([C@@:12]([C:13]([S:14][H:47])([H:48])[H:49])([C:15](=[O:16])[O:17][H:50])[H:51])[H:52].[N:1]([C@@:2]([C:3]([C:4]([C:5](=[O:6])[O:7][H:54])([H:55])[H:56])([H:57])[H:58])([C:8](=[O:9])[O:10][H:59])[H:60])([H:61])[H:62].[O:18]=[C:19]1:[C:20]([H:63]):[C:21]([H:64]):[N:22]([C@:23]2([H:65])[O:24][C@@:25]([C:26]([O:27][P:28](=[O:29])([O:30][H:66])[O:31][P:32](=[O:33])([O:34][H:67])[O:35][P:36](=[O:37])([O:38][H:68])[O:39][H:69])([H:70])[H:71])([H:72])[C@:40]([O:41][H:73])([H:74])[C@:42]2([O:43][H:75])[H:76]):[C:44](=[O:45]):[N:46]:1[H:77]>>[N:1]([C@@:2]([C:3]([C:4]([C:5](=[O:6])[N:11]([C@@:12]([C:13]([S:14][H:47])([H:48])[H:49])([C:15](=[O:16])[O:17][H:50])[H:51])[H:52])([H:55])[H:56])([H:57])[H:58])([C:8](=[O:9])[O:10][H:59])[H:60])([H:61])[H:62].[H][O:35][P:36](=[O:37])([O:38][H:68])[O:39][H:69].[O:7]([P:32]([O:31][P:28]([O:27][C:26]([C@@:25]1([H:72])[O:24][C@:23]([N:22]2:[C:21]([H:64]):[C:20]([H:63]):[C:19](=[O:18]):[N:46]([H:77]):[C:44]:2=[O:45])([H:65])[C@@:42]([O:43][H:75])([H:76])[C@@:40]1([O:41][H:73])[H:74])([H:70])[H:71])(=[O:29])[O:30][H:66])(=[O:33])[O:34][H:67])[H:54]