SMIRKS
[H]O[C:20]([C@@:12]([N:11]([C:9]([C@@:7]([N:6]([C:4]([C@:2]([C:1]([H:54])([H:55])[H:56])([N:3]([H:36])[H:37])[H:53])=[O:5])[H:52])([C:8]([H:38])([H:39])[H:40])[H:51])=[O:10])[H:50])([C:13]([C:14]1:[C:15]([H:41]):[C:16]([H:42]):[C:17]([H:43]):[C:18]([H:44]):[C:19]:1[H:45])([H:46])[H:47])[H:49])=[O:21]>>[H]C1:C(N([H])[C:20]([C@@:12]([N:11]([C:9]([C@@:7]([N:6]([C:4]([C@:2]([C:1]([H:54])([H:55])[H:56])([N:3]([H:36])[H:37])[H:53])=[O:5])[H:52])([C:8]([H:38])([H:39])[H:40])[H:51])=[O:10])[H:50])([C:13]([C:14]2:[C:15]([H:41]):[C:16]([H:42]):[C:17]([H:43]):[C:18]([H:44]):[C:19]:2[H:45])([H:46])[H:47])[H:49])=[O:21]):C([H]):C2:O:C(=O):C([H]):C(C([H])([H])[H]):C:2:C:1[H]
Derived Operators
EVODEX.1-F211 - Elemental Balance
| O | 1 |
| C | 10 |
| N | 1 |
| H | 7 |
EVODEX.1-M282 - Mass Difference
157.05281
EVODEX.1-E918 - Reaction Operator E
[#8:14]=[#6:15](-[#8]-[H])-[#6:17]>>[#6](-[#6]1:[#6](-[H]):[#6](=[#8]):[#8]:[#6]2:[#6](-[H]):[#6](-[#7](-[#6:15](=[#8:14])-[#6:17])-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)(-[H])(-[H])-[H]
EVODEX.1-C627 - Reaction Operator C
[H]-[#8]-[#6:48]>>[H]-[#6]1:[#6](-[#7](-[H])-[#6:48]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[H]):[#6]:2:[#6]:1-[H]
EVODEX.1-N782 - Reaction Operator N
[H]-[#8]-[#6:48](-[#6@@:40])=[#8:49]>>[H]-[#6]1:[#6](-[#7](-[H])-[#6:48](-[#6@@:40])=[#8:49]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[H]):[#6]:2:[#6]:1-[H]
EVODEX.1-Em11 - Reaction Operator Em
[H]-[#8]-[#6:42](-[#6:40])=[#8:43]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]
EVODEX.1-Nm11 - Reaction Operator Nm
[H]-[#8]-[#6:42](-[#6:40])=[#8:43]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]
Source Full Reactions
EVODEX.1-R5767
[C:1]([C@:2]([N:3]([H:36])[H:37])([C:4](=[O:5])[N:6]([C@@:7]([C:8]([H:38])([H:39])[H:40])([C:9](=[O:10])[N:11]([C@@:12]([C:13]([C:14]1:[C:15]([H:41]):[C:16]([H:42]):[C:17]([H:43]):[C:18]([H:44]):[C:19]:1[H:45])([H:46])[H:47])([C:20](=[O:21])[O:22][H:48])[H:49])[H:50])[H:51])[H:52])[H:53])([H:54])([H:55])[H:56].[H][N:32]([C:31]1:[C:30]([H:58]):[C:29]2:[O:28]:[C:26](=[O:27]):[C:25]([H:57]):[C:24]([C:23]([H:63])([H:64])[H:65]):[C:35]:2:[C:34]([H:62]):[C:33]:1[H:61])[H:59]>>[C:1]([C@:2]([N:3]([H:36])[H:37])([C:4](=[O:5])[N:6]([C@@:7]([C:8]([H:38])([H:39])[H:40])([C:9](=[O:10])[N:11]([C@@:12]([C:13]([C:14]1:[C:15]([H:41]):[C:16]([H:42]):[C:17]([H:43]):[C:18]([H:44]):[C:19]:1[H:45])([H:46])[H:47])([C:20](=[O:21])[N:32]([C:31]1:[C:30]([H:58]):[C:29]2:[O:28]:[C:26](=[O:27]):[C:25]([H:57]):[C:24]([C:23]([H:63])([H:64])[H:65]):[C:35]:2:[C:34]([H:62]):[C:33]:1[H:61])[H:59])[H:49])[H:50])[H:51])[H:52])[H:53])([H:54])([H:55])[H:56].[H][O:22][H:48]