SMIRKS
[H]OS(=O)(=O)C([H])([H])C([H])([H])N([H])[C:5]([C:4]([C:3]([C@@:2]([C:1]([H:74])([H:75])[H:76])([C@@:14]1([H:46])[C:15]([H:47])([H:48])[C:16]([H:49])([H:50])[C@@:17]2([H:51])[C@:18]3([H:52])[C:19](=[O:20])[C:21]([H:53])([H:54])[C@:22]4([H:55])[C:23]([H:56])([H:57])[C:24](=[O:25])[C:26]([H:58])([H:59])[C:27]([H:60])([H:61])[C@:28]4([C:29]([H:62])([H:63])[H:64])[C@@:30]3([H:65])[C:31]([H:66])([H:67])[C:32]([H:68])([H:69])[C@:33]12[C:34]([H:70])([H:71])[H:72])[H:73])([H:44])[H:45])([H:42])[H:43])=[O:6].[H][O:35][H:77]>>[C:1]([C@:2]([C:3]([C:4]([C:5](=[O:6])[O:35][H:77])([H:42])[H:43])([H:44])[H:45])([C@@:14]1([H:46])[C:15]([H:47])([H:48])[C:16]([H:49])([H:50])[C@@:17]2([H:51])[C@:18]3([H:52])[C:19](=[O:20])[C:21]([H:53])([H:54])[C@:22]4([H:55])[C:23]([H:56])([H:57])[C:24](=[O:25])[C:26]([H:58])([H:59])[C:27]([H:60])([H:61])[C@:28]4([C:29]([H:62])([H:63])[H:64])[C@@:30]3([H:65])[C:31]([H:66])([H:67])[C:32]([H:68])([H:69])[C@:33]12[C:34]([H:70])([H:71])[H:72])[H:73])([H:74])([H:75])[H:76]
Derived Operators
EVODEX.1-F442 - Elemental Balance
| C | -2 |
| O | -3 |
| S | -1 |
| N | -1 |
| H | -7 |
EVODEX.1-M425 - Mass Difference
-125.01471
EVODEX.1-E1251 - Reaction Operator E
[#6:4]-[#6:5](=[#8:6])-[#7](-[#6](-[#6](-[#16](=[#8])(=[#8])-[#8]-[H])(-[H])-[H])(-[H])-[H])-[H].[#8:35](-[H:81])-[H]>>[#6:4]-[#6:5](=[#8:6])-[#8:35]-[H:81]
EVODEX.1-C1016 - Reaction Operator C
([H]-[#8]-[#16](=[#8])(=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7](-[H])-[#6:5].[#6@@:2]).[H]-[#8:35]>>([#6:5]-[#8:35].[#6@:2])
EVODEX.1-N1271 - Reaction Operator N
[H]-[#8]-[#16](=[#8])(=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7](-[H])-[#6:5](-[#6:4]-[#6:3]-[#6@@:2](-[#6:1])(-[#6@@:14])-[H:73])=[#8:6].[H]-[#8:35]-[H:77]>>[#6:1]-[#6@:2](-[#6:3]-[#6:4]-[#6:5](=[#8:6])-[#8:35]-[H:77])(-[#6@@:14])-[H:73]
EVODEX.1-Em2 - Reaction Operator Em
[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]
EVODEX.1-Nm2 - Reaction Operator Nm
[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]
Source Full Reactions
EVODEX.1-R6340
[C:1]([C@:2]([C:3]([C:4]([C:5](=[O:6])[N:7]([C:8]([C:9]([S:10](=[O:11])(=[O:12])[O:13][H:36])([H:37])[H:38])([H:39])[H:40])[H:41])([H:42])[H:43])([H:44])[H:45])([C@@:14]1([H:46])[C:15]([H:47])([H:48])[C:16]([H:49])([H:50])[C@@:17]2([H:51])[C@:18]3([H:52])[C:19](=[O:20])[C:21]([H:53])([H:54])[C@:22]4([H:55])[C:23]([H:56])([H:57])[C:24](=[O:25])[C:26]([H:58])([H:59])[C:27]([H:60])([H:61])[C@:28]4([C:29]([H:62])([H:63])[H:64])[C@@:30]3([H:65])[C:31]([H:66])([H:67])[C:32]([H:68])([H:69])[C@:33]12[C:34]([H:70])([H:71])[H:72])[H:73])([H:74])([H:75])[H:76].[H][O:35][H:77]>>[C:1]([C@:2]([C:3]([C:4]([C:5](=[O:6])[O:35][H:77])([H:42])[H:43])([H:44])[H:45])([C@@:14]1([H:46])[C:15]([H:47])([H:48])[C:16]([H:49])([H:50])[C@@:17]2([H:51])[C@:18]3([H:52])[C:19](=[O:20])[C:21]([H:53])([H:54])[C@:22]4([H:55])[C:23]([H:56])([H:57])[C:24](=[O:25])[C:26]([H:58])([H:59])[C:27]([H:60])([H:61])[C@:28]4([C:29]([H:62])([H:63])[H:64])[C@@:30]3([H:65])[C:31]([H:66])([H:67])[C:32]([H:68])([H:69])[C@:33]12[C:34]([H:70])([H:71])[H:72])[H:73])([H:74])([H:75])[H:76].[H][N:7]([C:8]([C:9]([S:10](=[O:11])(=[O:12])[O:13][H:36])([H:37])[H:38])([H:39])[H:40])[H:41]