SMIRKS
[H]C1=C(C([H])([H])[H])C2:C([H]):C([H]):C(N([H])[C:14]([C@@:13]3([H:50])[N:9]([C:7]([C@:5]([C:3]([C:2]([C:1]([H:55])([H:56])[H:57])([H:53])[H:54])([C:4]([H:29])([H:30])[H:31])[H:52])([N:6]([H:32])[H:33])[H:51])=[O:8])[C:10]([H:34])([H:35])[C:11]([H:36])([H:37])[C:12]3([H:38])[H:39])=[O:15]):C([H]):C:2OC1([H])[H].[H][O:28][H:58]>>[C:1]([C:2]([C:3]([C:4]([H:29])([H:30])[H:31])([C@:5]([N:6]([H:32])[H:33])([C:7](=[O:8])[N:9]1[C:10]([H:34])([H:35])[C:11]([H:36])([H:37])[C:12]([H:38])([H:39])[C@:13]1([C:14](=[O:15])[O:28][H:58])[H:50])[H:51])[H:52])([H:53])[H:54])([H:55])([H:56])[H:57]
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-C1121 - Reaction Operator C
[H]-[#6]1=[#6](-[#6](-[H])(-[H])-[H])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[#7](-[H])-[#6:14]-[#6@@:13]):[#6](-[H]):[#6]:2-[#8]-[#6]-1(-[H])-[H].[H]-[#8:28]>>[#6:14](-[#6@:13])-[#8:28]
EVODEX.1-N1385 - Reaction Operator N
[H]-[#6]1=[#6](-[#6](-[H])(-[H])-[H])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[#7](-[H])-[#6:14](-[#6@@:13](-[H:50])(-[#7:9])-[#6:12])=[#8:15]):[#6](-[H]):[#6]:2-[#8]-[#6]-1(-[H])-[H].[H]-[#8:28]-[H:58]>>[#7:9]-[#6@@:13](-[#6:12])(-[#6:14](=[#8:15])-[#8:28]-[H:58])-[H:50]
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-R5618
[C:1]([C:2]([C:3]([C:4]([H:29])([H:30])[H:31])([C@:5]([N:6]([H:32])[H:33])([C:7](=[O:8])[N:9]1[C:10]([H:34])([H:35])[C:11]([H:36])([H:37])[C:12]([H:38])([H:39])[C@:13]1([C:14](=[O:15])[N:16]([C:17]1:[C:18]([H:40]):[C:19]([H:41]):[C:20]2:[C:21](:[C:22]:1[H:42])[O:23][C:24]([H:43])([H:44])[C:25]([H:45])=[C:26]2[C:27]([H:46])([H:47])[H:48])[H:49])[H:50])[H:51])[H:52])([H:53])[H:54])([H:55])([H:56])[H:57].[H][O:28][H:58]>>[C:1]([C:2]([C:3]([C:4]([H:29])([H:30])[H:31])([C@:5]([N:6]([H:32])[H:33])([C:7](=[O:8])[N:9]1[C:10]([H:34])([H:35])[C:11]([H:36])([H:37])[C:12]([H:38])([H:39])[C@:13]1([C:14](=[O:15])[O:28][H:58])[H:50])[H:51])[H:52])([H:53])[H:54])([H:55])([H:56])[H:57].[H][N:16]([C:17]1:[C:18]([H:40]):[C:19]([H:41]):[C:20]2:[C:21](:[C:22]:1[H:42])[O:23][C:24]([H:43])([H:44])[C:25]([H:45])=[C:26]2[C:27]([H:46])([H:47])[H:48])[H:49]