SMIRKS
[H]C1=C(C([H])([H])[H])C2:C([H]):C([H]):C(N([H])[C:7]([C@:5]([C:4]([C:3]([S:2][C:1]([H:39])([H:40])[H:41])([H:37])[H:38])([H:35])[H:36])([N:6]([H:22])[H:23])[H:34])=[O:8]):C([H]):C:2OC1([H])[H].[H][O:21][H:42]>>[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([H:22])[H:23])([C:7](=[O:8])[O:21][H:42])[H:34])([H:35])[H:36])([H:37])[H:38])([H:39])([H:40])[H:41]
Derived Operators
EVODEX.1-F474 - Elemental Balance
| C | -10 |
| O | -1 |
| N | -1 |
| H | -11 |
EVODEX.1-M453 - Mass Difference
-161.08413
EVODEX.1-E1288 - Reaction Operator E
[#6:31](-[#6@@:23])(=[#8:32])-[#7](-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](:[#6]:1-[H])-[#8]-[#6](-[H])(-[H])-[#6](-[H])=[#6]-2-[#6](-[H])(-[H])-[H])-[H].[#8:45](-[H:90])-[H]>>[#6:31](-[#6@@:23])(=[#8:32])-[#8:45]-[H:90]
EVODEX.1-C1006 - Reaction Operator C
[H]-[#6]1=[#6](-[#6](-[H])(-[H])-[H])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[#7](-[H])-[#6:10]):[#6](-[H]):[#6]:2-[#8]-[#6]-1(-[H])-[H].[H]-[#8:45]>>[#6:10]-[#8:45]
EVODEX.1-N1253 - Reaction Operator N
[H]-[#6]1=[#6](-[#6](-[H])(-[H])-[H])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[#7](-[H])-[#6:10](=[#8:11])-[#6@:12]):[#6](-[H]):[#6]:2-[#8]-[#6]-1(-[H])-[H].[H]-[#8:45]-[H:83]>>[#6:10](=[#8:11])(-[#6@:12])-[#8:45]-[H:83]
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-R5424
[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([H:22])[H:23])([C:7](=[O:8])[N:9]([C:10]1:[C:11]([H:24]):[C:12]([H:25]):[C:13]2:[C:14](:[C:15]:1[H:26])[O:16][C:17]([H:27])([H:28])[C:18]([H:29])=[C:19]2[C:20]([H:30])([H:31])[H:32])[H:33])[H:34])([H:35])[H:36])([H:37])[H:38])([H:39])([H:40])[H:41].[H][O:21][H:42]>>[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([H:22])[H:23])([C:7](=[O:8])[O:21][H:42])[H:34])([H:35])[H:36])([H:37])[H:38])([H:39])([H:40])[H:41].[H][N:9]([C:10]1:[C:11]([H:24]):[C:12]([H:25]):[C:13]2:[C:14](:[C:15]:1[H:26])[O:16][C:17]([H:27])([H:28])[C:18]([H:29])=[C:19]2[C:20]([H:30])([H:31])[H:32])[H:33]