SMIRKS
[H]C1:C(N([H])[C:11](=[O:12])[C@:13]([C:14]([C:15]([C:16]([N:17]([C:18](=[N:19][H:36])[N:20]([H:37])[H:38])[H:39])([H:40])[H:41])([H:42])[H:43])([H:44])[H:45])([N:21]([C:22](=[O:23])[C@@:24]([N:25]([H:46])[H:47])([C:26]([C:27]([C:28]([H:48])([H:49])[H:50])([C:29]([H:51])([H:52])[H:53])[H:54])([H:55])[H:56])[H:57])[H:58])[H:59]):C([H]):C2:O:C(=O):C([H]):C(C([H])([H])[H]):C:2:C:1[H]>>[H]O[C:11](=[O:12])[C@:13]([C:14]([C:15]([C:16]([N:17]([C:18](=[N:19][H:36])[N:20]([H:37])[H:38])[H:39])([H:40])[H:41])([H:42])[H:43])([H:44])[H:45])([N:21]([C:22](=[O:23])[C@@:24]([N:25]([H:46])[H:47])([C:26]([C:27]([C:28]([H:48])([H:49])[H:50])([C:29]([H:51])([H:52])[H:53])[H:54])([H:55])[H:56])[H:57])[H:58])[H:59]
Derived Operators
EVODEX.1-F228 - Elemental Balance
| O | -1 |
| C | -10 |
| N | -1 |
| H | -7 |
EVODEX.1-M290 - Mass Difference
-157.05281
EVODEX.1-E944 - Reaction Operator E
[#6:19]-[#6:20](=[#8:21])-[#7](-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#6](-[H])(-[H])-[H]):[#6](-[H]):[#6](=[#8]):[#8]:[#6]:2:[#6]:1-[H])-[H]>>[#6:19]-[#6:20](=[#8:21])-[#8]-[H]
EVODEX.1-C576 - Reaction Operator C
[H]-[#6]1:[#6](-[#7](-[H])-[#6:11]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[H]):[#6]:2:[#6]:1-[H]>>[H]-[#8]-[#6:11]
EVODEX.1-N732 - Reaction Operator N
[H]-[#6]1:[#6](-[#7](-[H])-[#6:11](=[#8:12])-[#6@@:13]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[H]):[#6]:2:[#6]:1-[H]>>[H]-[#8]-[#6:11](=[#8:12])-[#6@@:13]
EVODEX.1-Em3 - Reaction Operator Em
[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]
EVODEX.1-Nm3 - Reaction Operator Nm
[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]
Source Full Reactions
EVODEX.1-R5952
[C:1]([C:2]1:[C:3]([H:34]):[C:4](=[O:5]):[O:6]:[C:7]2:[C:8]([H:35]):[C:9]([N:10]([C:11](=[O:12])[C@:13]([C:14]([C:15]([C:16]([N:17]([C:18](=[N:19][H:36])[N:20]([H:37])[H:38])[H:39])([H:40])[H:41])([H:42])[H:43])([H:44])[H:45])([N:21]([C:22](=[O:23])[C@@:24]([N:25]([H:46])[H:47])([C:26]([C:27]([C:28]([H:48])([H:49])[H:50])([C:29]([H:51])([H:52])[H:53])[H:54])([H:55])[H:56])[H:57])[H:58])[H:59])[H:60]):[C:30]([H:61]):[C:31]([H:62]):[C:32]:1:2)([H:63])([H:64])[H:65].[H][O:33][H:66]>>[C:11](=[O:12])([C@:13]([C:14]([C:15]([C:16]([N:17]([C:18](=[N:19][H:36])[N:20]([H:37])[H:38])[H:39])([H:40])[H:41])([H:42])[H:43])([H:44])[H:45])([N:21]([C:22](=[O:23])[C@@:24]([N:25]([H:46])[H:47])([C:26]([C:27]([C:28]([H:48])([H:49])[H:50])([C:29]([H:51])([H:52])[H:53])[H:54])([H:55])[H:56])[H:57])[H:58])[H:59])[O:33][H:66].[H][N:10]([C:9]1:[C:8]([H:35]):[C:7]2:[O:6]:[C:4](=[O:5]):[C:3]([H:34]):[C:2]([C:1]([H:63])([H:64])[H:65]):[C:32]:2:[C:31]([H:62]):[C:30]:1[H:61])[H:60]