SMIRKS
[H]OS(=O)(=O)C([H])([H])C([H])([H])N([H])[C:5]([C:4]([C:3]([C@@:2]([C:1]([H:78])([H:79])[H:80])([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]([H:53])([H:54])[C@@:20]([O:21][H:55])([H:56])[C@:22]4([H:57])[C:23]([H:58])([H:59])[C@@:24]([O:25][H:60])([H:61])[C:26]([H:62])([H:63])[C:27]([H:64])([H:65])[C@:28]4([C:29]([H:66])([H:67])[H:68])[C@@:30]3([H:69])[C:31]([H:70])([H:71])[C:32]([H:72])([H:73])[C@:33]12[C:34]([H:74])([H:75])[H:76])[H:77])([H:44])[H:45])([H:42])[H:43])=[O:6]>>[H]O[C:5]([C:4]([C:3]([C@@:2]([C:1]([H:78])([H:79])[H:80])([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]([H:53])([H:54])[C@@:20]([O:21][H:55])([H:56])[C@:22]4([H:57])[C:23]([H:58])([H:59])[C@@:24]([O:25][H:60])([H:61])[C:26]([H:62])([H:63])[C:27]([H:64])([H:65])[C@:28]4([C:29]([H:66])([H:67])[H:68])[C@@:30]3([H:69])[C:31]([H:70])([H:71])[C:32]([H:72])([H:73])[C@:33]12[C:34]([H:74])([H:75])[H:76])[H:77])([H:44])[H:45])([H:42])[H:43])=[O:6]
Derived Operators
EVODEX.1-F542 - Elemental Balance
| O | -2 |
| C | -2 |
| S | -1 |
| N | -1 |
| H | -5 |
EVODEX.1-M514 - Mass Difference
-107.00415
EVODEX.1-E1361 - Reaction Operator E
[#6:4]-[#6:5](=[#8:6])-[#7](-[#6](-[#6](-[#16](=[#8])(=[#8])-[#8]-[H])(-[H])-[H])(-[H])-[H])-[H]>>[#6:4]-[#6:5](=[#8:6])-[#8]-[H]
EVODEX.1-C696 - Reaction Operator C
[H]-[#8]-[#16](=[#8])(=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7](-[H])-[#6:5]>>[H]-[#8]-[#6:5]
EVODEX.1-N860 - Reaction Operator N
[H]-[#8]-[#16](=[#8])(=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7](-[H])-[#6:5](-[#6:4])=[#8:6]>>[H]-[#8]-[#6:5](-[#6:4])=[#8:6]
EVODEX.1-Em3 - Reaction Operator Em
[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]
EVODEX.1-Nm3 - Reaction Operator Nm
[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]
Source Full Reactions
EVODEX.1-R6463
[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]([H:53])([H:54])[C@@:20]([O:21][H:55])([H:56])[C@:22]4([H:57])[C:23]([H:58])([H:59])[C@@:24]([O:25][H:60])([H:61])[C:26]([H:62])([H:63])[C:27]([H:64])([H:65])[C@:28]4([C:29]([H:66])([H:67])[H:68])[C@@:30]3([H:69])[C:31]([H:70])([H:71])[C:32]([H:72])([H:73])[C@:33]12[C:34]([H:74])([H:75])[H:76])[H:77])([H:78])([H:79])[H:80].[H][O:35][H:81]>>[C:1]([C@:2]([C:3]([C:4]([C:5](=[O:6])[O:35][H:81])([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]([H:53])([H:54])[C@@:20]([O:21][H:55])([H:56])[C@:22]4([H:57])[C:23]([H:58])([H:59])[C@@:24]([O:25][H:60])([H:61])[C:26]([H:62])([H:63])[C:27]([H:64])([H:65])[C@:28]4([C:29]([H:66])([H:67])[H:68])[C@@:30]3([H:69])[C:31]([H:70])([H:71])[C:32]([H:72])([H:73])[C@:33]12[C:34]([H:74])([H:75])[H:76])[H:77])([H:78])([H:79])[H:80].[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]