SMIRKS
[C:1]([C:2](=[O:3])[N:4]([C:5]([C:6]([S:7][C:8]([C:9]([H:69])([H:70])[H:71])=[O:10])([H:72])[H:73])([H:74])[H:75])[H:76])([H:77])([H:78])[H:79]>>[H]O[C@]1(C([H])([H])O[C:8]([C:9]([H:69])([H:70])[H:71])=[O:10])[C@@]([H])(N([H])C2:C([H]):C([H]):C([H]):C(C(=O)C([H])([H])[H]):C:2[H])[C@]([H])(N([H])[H])[C@@](N([H])C(=O)N(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])[C@]1(O[H])C([H])([H])[H].[H][S:7][C:6]([C:5]([N:4]([C:2]([C:1]([H:77])([H:78])[H:79])=[O:3])[H:76])([H:74])[H:75])([H:72])[H:73]
Derived Operators
EVODEX.1-F335 - Elemental Balance
| O | 5 |
| C | 19 |
| N | 4 |
| H | 30 |
EVODEX.1-M344 - Mass Difference
394.2218
EVODEX.1-E1122 - Reaction Operator E
[#6:30]-[#6:31](=[#8:32])-[#16:33]-[#6:34]>>[#6](-[#6](=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[#7](-[#6@@]2(-[H])-[#6@@](-[#7](-[H])-[H])(-[H])-[#6@](-[#6](-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#7](-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[H])-[#6@@](-[#6](-[H])(-[H])-[H])(-[#8]-[H])-[#6@@]-2(-[#8]-[H])-[#6](-[#8]-[#6:31](-[#6:30])=[#8:32])(-[H])-[H])-[H]):[#6]:1-[H])(-[H])(-[H])-[H].[#16:33](-[#6:34])-[H]
EVODEX.1-C306 - Reaction Operator C
[#6:31]-[#16:33]>>[H]-[#8]-[#6@]1(-[#6](-[H])(-[H])-[#8]-[#6:31])-[#6@@](-[H])(-[#7](-[H])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[#6](=[#8])-[#6](-[H])(-[H])-[H]):[#6]:2-[H])-[#6@](-[H])(-[#7](-[H])-[H])-[#6@@](-[#7](-[H])-[#6](=[#8])-[#7](-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6@]-1(-[#8]-[H])-[#6](-[H])(-[H])-[H].[H]-[#16:33]
EVODEX.1-N352 - Reaction Operator N
[#6:30]-[#6:31](=[#8:32])-[#16:33]-[#6:34]>>[H]-[#8]-[#6@]1(-[#6](-[H])(-[H])-[#8]-[#6:31](-[#6:30])=[#8:32])-[#6@@](-[H])(-[#7](-[H])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[#6](=[#8])-[#6](-[H])(-[H])-[H]):[#6]:2-[H])-[#6@](-[H])(-[#7](-[H])-[H])-[#6@@](-[#7](-[H])-[#6](=[#8])-[#7](-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6@]-1(-[#8]-[H])-[#6](-[H])(-[H])-[H].[H]-[#16:33]-[#6:34]
EVODEX.1-Em6 - Reaction Operator Em
[#6:36]-[#6:37](=[#8:38])-[#16:39]-[#6:40]>>[#6]-[#8]-[#6:37](-[#6:36])=[#8:38].[H]-[#16:39]-[#6:40]
EVODEX.1-Nm7 - Reaction Operator Nm
[#6:36]-[#6:37](=[#8:38])-[#16:39]-[#6:40]>>[#6]-[#8]-[#6:37](-[#6:36])=[#8:38].[H]-[#16:39]-[#6:40]
Source Full Reactions
EVODEX.1-R2162
[H][O:37][C:36]([C@@:34]1([O:35][H:60])[C@:20]([N:19]([C:18]2:[C:17]([H:41]):[C:16]([H:40]):[C:15]([H:39]):[C:14]([C:12]([C:11]([H:66])([H:67])[H:68])=[O:13]):[C:38]:2[H:65])[H:64])([H:42])[C@@:21]([N:22]([H:43])[H:44])([H:45])[C@:23]([C:24]([H:46])([H:47])[H:48])([N:25]([C:26](=[O:27])[N:28]([C:29]([H:49])([H:50])[H:51])[C:30]([H:52])([H:53])[H:54])[H:55])[C@@:31]1([C:32]([H:56])([H:57])[H:58])[O:33][H:59])([H:62])[H:63].[C:1]([C:2](=[O:3])[N:4]([C:5]([C:6]([S:7][C:8]([C:9]([H:69])([H:70])[H:71])=[O:10])([H:72])[H:73])([H:74])[H:75])[H:76])([H:77])([H:78])[H:79]>>[C:8]([C:9]([H:69])([H:70])[H:71])(=[O:10])[O:37][C:36]([C@@:34]1([O:35][H:60])[C@:20]([N:19]([C:18]2:[C:17]([H:41]):[C:16]([H:40]):[C:15]([H:39]):[C:14]([C:12]([C:11]([H:66])([H:67])[H:68])=[O:13]):[C:38]:2[H:65])[H:64])([H:42])[C@@:21]([N:22]([H:43])[H:44])([H:45])[C@:23]([C:24]([H:46])([H:47])[H:48])([N:25]([C:26](=[O:27])[N:28]([C:29]([H:49])([H:50])[H:51])[C:30]([H:52])([H:53])[H:54])[H:55])[C@@:31]1([C:32]([H:56])([H:57])[H:58])[O:33][H:59])([H:62])[H:63].[H][S:7][C:6]([C:5]([N:4]([C:2]([C:1]([H:77])([H:78])[H:79])=[O:3])[H:76])([H:74])[H:75])([H:72])[H:73]