SMIRKS
[H]N([H])[C@:10]1([H:30])[C:8](=[O:9])[N:7]2[C:3]([C:4](=[O:5])[O:6][H:27])=[C:2]([C:1]([H:34])([H:35])[H:36])[C:14]([H:32])([H:33])[S:13][C@@:12]21[H:31].[H][N:15]([C:16](=[O:17])[C:18]([N:19]([O:20][H:37])[H:38])([C:21]1:[C:22]([H:39]):[C:23]([H:40]):[C:24]([H:41]):[C:25]([H:42]):[C:26]:1[H:43])[H:44])[H:45]>>[C:1]([C:2]1=[C:3]([C:4](=[O:5])[O:6][H:27])[N:7]2[C:8](=[O:9])[C@:10]([N:15]([C:16](=[O:17])[C:18]([N:19]([O:20][H:37])[H:38])([C:21]3:[C:22]([H:39]):[C:23]([H:40]):[C:24]([H:41]):[C:25]([H:42]):[C:26]:3[H:43])[H:44])[H:45])([H:30])[C@@:12]2([H:31])[S:13][C:14]1([H:32])[H:33])([H:34])([H:35])[H:36]
Derived Operators
EVODEX.1-F73 - Elemental Balance
| N | -1 |
| H | -3 |
EVODEX.1-M12 - Mass Difference
-17.02659
EVODEX.1-E632 - Reaction Operator E
[#7](-[#6@:6](-[#6@:5])(-[H:32])-[#6:8])(-[H])-[H].[#7:15](-[#6:16])(-[H:46])-[H]>>[#7:15](-[#6@:6](-[#6@:5])(-[H:32])-[#6:8])(-[#6:16])-[H:46]
EVODEX.1-C1133 - Reaction Operator C
[H]-[#7](-[H])-[#6@:10]-[#6@:12].[H]-[#7:15]>>[#7:15]-[#6@:10]-[#6@@:12]
EVODEX.1-N1403 - Reaction Operator N
[H]-[#7](-[H])-[#6@:10]1(-[H:30])-[#6:8]-[#7:7]-[#6@@:12]-1(-[#16:13])-[H:31].[H]-[#7:15](-[#6:16])-[H:45]>>[#7:7]1-[#6:8]-[#6@:10](-[#7:15](-[#6:16])-[H:45])(-[H:30])-[#6@@:12]-1(-[H:31])-[#16:13]
EVODEX.1-Em810 - Reaction Operator Em
[H]-[#7](-[H])-[#6:6](-[#6:5])-[#6:8].[H]-[#7:15]-[#6:16]>>[#6:5]-[#6:6](-[#7:15]-[#6:16])-[#6:8]
EVODEX.1-Nm727 - Reaction Operator Nm
[H]-[#7](-[H])-[#6:6](-[#6:5])-[#6:8].[H]-[#7:15]-[#6:16]>>[#6:5]-[#6:6](-[#7:15]-[#6:16])-[#6:8]
Source Full Reactions
EVODEX.1-R6223
[C:1]([C:2]1=[C:3]([C:4](=[O:5])[O:6][H:27])[N:7]2[C:8](=[O:9])[C@:10]([N:11]([H:28])[H:29])([H:30])[C@@:12]2([H:31])[S:13][C:14]1([H:32])[H:33])([H:34])([H:35])[H:36].[H][N:15]([C:16](=[O:17])[C:18]([N:19]([O:20][H:37])[H:38])([C:21]1:[C:22]([H:39]):[C:23]([H:40]):[C:24]([H:41]):[C:25]([H:42]):[C:26]:1[H:43])[H:44])[H:45]>>[C:1]([C:2]1=[C:3]([C:4](=[O:5])[O:6][H:27])[N:7]2[C:8](=[O:9])[C@:10]([N:15]([C:16](=[O:17])[C:18]([N:19]([O:20][H:37])[H:38])([C:21]3:[C:22]([H:39]):[C:23]([H:40]):[C:24]([H:41]):[C:25]([H:42]):[C:26]:3[H:43])[H:44])[H:45])([H:30])[C@@:12]2([H:31])[S:13][C:14]1([H:32])[H:33])([H:34])([H:35])[H:36].[H][N:11]([H:28])[H:29]