SMIRKS
[H]C1:C([H]):C([H]):C2:C([H]):C(N([H])[C:17]([C@:8]([C:7]([C:6]([C:5]([N:4]([C:2](=[N:1][H:58])[N:3]([H:31])[H:32])[H:57])([H:55])[H:56])([H:53])[H:54])([H:51])[H:52])([N:9]([C:10](=[O:11])[C@:12]3([H:33])[C:13]([H:34])([H:35])[C:14]([H:36])([H:37])[C:15]([H:38])([H:39])[N:16]3[H:40])[H:41])[H:50])=[O:18]):C([H]):C([H]):C:2:C:1[H].[H][O:30][H:59]>>[N:1](=[C:2]([N:3]([H:31])[H:32])[N:4]([C:5]([C:6]([C:7]([C@:8]([N:9]([C:10](=[O:11])[C@:12]1([H:33])[C:13]([H:34])([H:35])[C:14]([H:36])([H:37])[C:15]([H:38])([H:39])[N:16]1[H:40])[H:41])([C:17](=[O:18])[O:30][H:59])[H:50])([H:51])[H:52])([H:53])[H:54])([H:55])[H:56])[H:57])[H:58]
Derived Operators
EVODEX.1-F254 - Elemental Balance
| C | -10 |
| N | -1 |
| H | -9 |
EVODEX.1-M138 - Mass Difference
-143.07357
EVODEX.1-E981 - Reaction Operator E
[#8:2]=[#6:3](-[#6:4])-[#7](-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2:[#6]:1-[H])-[H].[#8:1](-[H:37])-[H]>>[#8:1](-[#6:3](=[#8:2])-[#6:4])-[H:37]
EVODEX.1-C909 - Reaction Operator C
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[H]):[#6](-[#7](-[H])-[#6:35]):[#6](-[H]):[#6](-[H]):[#6]:2:[#6]:1-[H].[H]-[#8:48]>>[#6:35]-[#8:48]
EVODEX.1-N1141 - Reaction Operator N
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[H]):[#6](-[#7](-[H])-[#6:35](-[#6@@:30])=[#8:36]):[#6](-[H]):[#6](-[H]):[#6]:2:[#6]:1-[H].[H]-[#8:48]-[H:81]>>[#6:35](-[#6@@:30])(=[#8:36])-[#8:48]-[H:81]
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-R5606
[N:1](=[C:2]([N:3]([H:31])[H:32])[N:4]([C:5]([C:6]([C:7]([C@:8]([N:9]([C:10](=[O:11])[C@:12]1([H:33])[C:13]([H:34])([H:35])[C:14]([H:36])([H:37])[C:15]([H:38])([H:39])[N:16]1[H:40])[H:41])([C:17](=[O:18])[N:19]([C:20]1:[C:21]([H:42]):[C:22]([H:43]):[C:23]2:[C:24]([H:44]):[C:25]([H:45]):[C:26]([H:46]):[C:27]([H:47]):[C:28]:2:[C:29]:1[H:48])[H:49])[H:50])([H:51])[H:52])([H:53])[H:54])([H:55])[H:56])[H:57])[H:58].[H][O:30][H:59]>>[H][N:19]([C:20]1:[C:21]([H:42]):[C:22]([H:43]):[C:23]2:[C:24]([H:44]):[C:25]([H:45]):[C:26]([H:46]):[C:27]([H:47]):[C:28]:2:[C:29]:1[H:48])[H:49].[N:1](=[C:2]([N:3]([H:31])[H:32])[N:4]([C:5]([C:6]([C:7]([C@:8]([N:9]([C:10](=[O:11])[C@:12]1([H:33])[C:13]([H:34])([H:35])[C:14]([H:36])([H:37])[C:15]([H:38])([H:39])[N:16]1[H:40])[H:41])([C:17](=[O:18])[O:30][H:59])[H:50])([H:51])[H:52])([H:53])[H:54])([H:55])[H:56])[H:57])[H:58]