SMIRKS
[H]C1:C([H]):C([H]):C(C([H])([H])OC(=O)N([H])C([H])([H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)[N:6]([C@@:5]([C:4]([C:2]([C:1]([H:75])([H:76])[H:77])([C:3]([H:41])([H:42])[H:43])[H:74])([H:72])[H:73])([C:28](=[O:29])[N:30]([C:31]([C:32](=[O:33])[N:34]([C@:35]([C:36]([H:62])([H:63])[H:64])([C:37](=[O:38])[O:39][H:65])[H:66])[H:67])([H:68])[H:69])[H:70])[H:71])[H:61]):C([H]):C:1[H]>>[H][N:6]([C@@:5]([C:4]([C:2]([C:1]([H:75])([H:76])[H:77])([C:3]([H:41])([H:42])[H:43])[H:74])([H:72])[H:73])([C:28](=[O:29])[N:30]([C:31]([C:32](=[O:33])[N:34]([C@:35]([C:36]([H:62])([H:63])[H:64])([C:37](=[O:38])[O:39][H:65])[H:66])[H:67])([H:68])[H:69])[H:70])[H:71])[H:61]
Derived Operators
EVODEX.1-F506 - Elemental Balance
| O | -4 |
| C | -15 |
| N | -2 |
| H | -16 |
EVODEX.1-M479 - Mass Difference
-288.11107999999996
EVODEX.1-E1324 - Reaction Operator E
[#6:13]-[#7:14](-[#6](=[#8])-[#6@]1(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7]-1-[#6](=[#8])-[#6](-[#7](-[#6](=[#8])-[#8]-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])-[H])(-[H])-[H])-[H:59]>>[#6:13]-[#7:14](-[H:59])-[H]
EVODEX.1-C611 - Reaction Operator C
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#8]-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7]2-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@]-2(-[H])-[#6](=[#8])-[#7:14]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:14]
EVODEX.1-N766 - Reaction Operator N
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#8]-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7]2-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@]-2(-[H])-[#6](=[#8])-[#7:14](-[#6:13])-[H:59]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:14](-[#6:13])-[H:59]
Source Full Reactions
EVODEX.1-R5809
[C:1]([C:2]([C:3]([H:41])([H:42])[H:43])([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@:9]1([H:44])[C:10]([H:45])([H:46])[C:11]([H:47])([H:48])[C:12]([H:49])([H:50])[N:13]1[C:14](=[O:15])[C:16]([N:17]([C:18](=[O:19])[O:20][C:21]([C:22]1:[C:23]([H:51]):[C:24]([H:52]):[C:25]([H:53]):[C:26]([H:54]):[C:27]:1[H:55])([H:56])[H:57])[H:58])([H:59])[H:60])[H:61])([C:28](=[O:29])[N:30]([C:31]([C:32](=[O:33])[N:34]([C@:35]([C:36]([H:62])([H:63])[H:64])([C:37](=[O:38])[O:39][H:65])[H:66])[H:67])([H:68])[H:69])[H:70])[H:71])([H:72])[H:73])[H:74])([H:75])([H:76])[H:77].[H][O:40][H:78]>>[C:7](=[O:8])([C@:9]1([H:44])[C:10]([H:45])([H:46])[C:11]([H:47])([H:48])[C:12]([H:49])([H:50])[N:13]1[C:14](=[O:15])[C:16]([N:17]([C:18](=[O:19])[O:20][C:21]([C:22]1:[C:23]([H:51]):[C:24]([H:52]):[C:25]([H:53]):[C:26]([H:54]):[C:27]:1[H:55])([H:56])[H:57])[H:58])([H:59])[H:60])[O:40][H:78].[H][N:6]([C@@:5]([C:4]([C:2]([C:1]([H:75])([H:76])[H:77])([C:3]([H:41])([H:42])[H:43])[H:74])([H:72])[H:73])([C:28](=[O:29])[N:30]([C:31]([C:32](=[O:33])[N:34]([C@:35]([C:36]([H:62])([H:63])[H:64])([C:37](=[O:38])[O:39][H:65])[H:66])[H:67])([H:68])[H:69])[H:70])[H:71])[H:61]