SMIRKS
[C:1]([C:2](=[O:3])[N:4]([C:5]([C:6]([S:7][C:8](=[O:9])[C:10]([C:11]([C:12]([Cl:13])([H:72])[H:73])([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])[H:82])([H:83])([H:84])[H:85]>>[H]O[C@]1(C([H])([H])O[C:8](=[O:9])[C:10]([C:11]([C:12]([Cl:13])([H:72])[H:73])([H:74])[H:75])([H:76])[H:77])[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:83])([H:84])[H:85])=[O:3])[H:82])([H:80])[H:81])([H:78])[H:79]
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-R2158
[H][O:40][C:39]([C@@:37]1([O:38][H:63])[C@:23]([N:22]([C:21]2:[C:20]([H:44]):[C:19]([H:43]):[C:18]([H:42]):[C:17]([C:15]([C:14]([H:69])([H:70])[H:71])=[O:16]):[C:41]:2[H:68])[H:67])([H:45])[C@@:24]([N:25]([H:46])[H:47])([H:48])[C@:26]([C:27]([H:49])([H:50])[H:51])([N:28]([C:29](=[O:30])[N:31]([C:32]([H:52])([H:53])[H:54])[C:33]([H:55])([H:56])[H:57])[H:58])[C@@:34]1([C:35]([H:59])([H:60])[H:61])[O:36][H:62])([H:65])[H:66].[C:1]([C:2](=[O:3])[N:4]([C:5]([C:6]([S:7][C:8](=[O:9])[C:10]([C:11]([C:12]([Cl:13])([H:72])[H:73])([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])[H:82])([H:83])([H:84])[H:85]>>[C:8](=[O:9])([C:10]([C:11]([C:12]([Cl:13])([H:72])[H:73])([H:74])[H:75])([H:76])[H:77])[O:40][C:39]([C@@:37]1([O:38][H:63])[C@:23]([N:22]([C:21]2:[C:20]([H:44]):[C:19]([H:43]):[C:18]([H:42]):[C:17]([C:15]([C:14]([H:69])([H:70])[H:71])=[O:16]):[C:41]:2[H:68])[H:67])([H:45])[C@@:24]([N:25]([H:46])[H:47])([H:48])[C@:26]([C:27]([H:49])([H:50])[H:51])([N:28]([C:29](=[O:30])[N:31]([C:32]([H:52])([H:53])[H:54])[C:33]([H:55])([H:56])[H:57])[H:58])[C@@:34]1([C:35]([H:59])([H:60])[H:61])[O:36][H:62])([H:65])[H:66].[H][S:7][C:6]([C:5]([N:4]([C:2]([C:1]([H:83])([H:84])[H:85])=[O:3])[H:82])([H:80])[H:81])([H:78])[H:79]