SMIRKS
[H]C1:C(N([H])[C:14]([C@:12]([C:2]([C:1]([H:50])([H:51])[H:52])([C:3]2:[N:4]:[C:5]3:[C:6]([H:33]):[C:7]([H:34]):[C:8]([H:35]):[C:9]([H:36]):[C:10]:3:[S:11]:2)[H:49])([N:13]([H:37])[H:38])[H:48])=[O:15]):C([H]):C2:O:C(=O):C([H]):C(C([H])([H])C(=O)N([H])[H]):C:2:C:1[H].[H][O:32][H:53]>>[C:1]([C:2]([C:3]1:[N:4]:[C:5]2:[C:6]([H:33]):[C:7]([H:34]):[C:8]([H:35]):[C:9]([H:36]):[C:10]:2:[S:11]:1)([C@:12]([N:13]([H:37])[H:38])([C:14](=[O:15])[O:32][H:53])[H:48])[H:49])([H:50])([H:51])[H:52]
Derived Operators
EVODEX.1-F480 - Elemental Balance
| C | -11 |
| O | -3 |
| N | -2 |
| H | -10 |
EVODEX.1-M165 - Mass Difference
-218.0692
EVODEX.1-E1294 - Reaction Operator E
[#6:23](-[#6@:22])(=[#8:24])-[#7](-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#6](-[#6](-[#7](-[H])-[H])=[#8])(-[H])-[H]):[#6](-[H]):[#6](=[#8]):[#8]:[#6]:2:[#6]:1-[H])-[H].[#8:41](-[H:72])-[H]>>[#6:23](-[#6@:22])(=[#8:24])-[#8:41]-[H:72]
EVODEX.1-C561 - Reaction Operator C
[H]-[#6]1:[#6](-[#7](-[H])-[#6:9]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[H]):[#6]:2:[#6]:1-[H].[H]-[#8:27]>>[#6:9]-[#8:27]
EVODEX.1-N714 - Reaction Operator N
[H]-[#6]1:[#6](-[#7](-[H])-[#6:9](-[#6@@:7])=[#8:10]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[H]):[#6]:2:[#6]:1-[H].[H]-[#8:27]-[H:48]>>[#6:9](-[#6@@:7])(=[#8:10])-[#8:27]-[H:48]
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-R5477
[C:1]([C:2]([C:3]1:[N:4]:[C:5]2:[C:6]([H:33]):[C:7]([H:34]):[C:8]([H:35]):[C:9]([H:36]):[C:10]:2:[S:11]:1)([C@:12]([N:13]([H:37])[H:38])([C:14](=[O:15])[N:16]([C:17]1:[C:18]([H:39]):[C:19]([H:40]):[C:20]2:[C:21]([C:22]([C:23]([N:24]([H:41])[H:42])=[O:25])([H:43])[H:44]):[C:26]([H:45]):[C:27](=[O:28]):[O:29]:[C:30]:2:[C:31]:1[H:46])[H:47])[H:48])[H:49])([H:50])([H:51])[H:52].[H][O:32][H:53]>>[C:1]([C:2]([C:3]1:[N:4]:[C:5]2:[C:6]([H:33]):[C:7]([H:34]):[C:8]([H:35]):[C:9]([H:36]):[C:10]:2:[S:11]:1)([C@:12]([N:13]([H:37])[H:38])([C:14](=[O:15])[O:32][H:53])[H:48])[H:49])([H:50])([H:51])[H:52].[H][N:16]([C:17]1:[C:18]([H:39]):[C:19]([H:40]):[C:20]2:[C:21]([C:22]([C:23]([N:24]([H:41])[H:42])=[O:25])([H:43])[H:44]):[C:26]([H:45]):[C:27](=[O:28]):[O:29]:[C:30]:2:[C:31]:1[H:46])[H:47]