SMIRKS
[H]C1:C(N([H])[C:21]([C@@:20]2([H:63])[N:16]([C:14]([C@:2]([C:1]([H:65])([H:66])[H:67])([N:3]([C:4](=[O:5])[O:6][C:7]([C:8]3:[C:9]([H:40]):[C:10]([H:41]):[C:11]([H:42]):[C:12]([H:43]):[C:13]:3[H:44])([H:45])[H:46])[H:47])[H:64])=[O:15])[C:17]([H:48])([H:49])[C:18]([H:50])([H:51])[C:19]2([H:52])[H:53])=[O:22]):C([H]):C2:O:C(=O):C([H]):C(C([H])([H])C(=O)N([H])[H]):C:2:C:1[H]>>[H]O[C:21]([C@@:20]1([H:63])[N:16]([C:14]([C@:2]([C:1]([H:65])([H:66])[H:67])([N:3]([C:4](=[O:5])[O:6][C:7]([C:8]2:[C:9]([H:40]):[C:10]([H:41]):[C:11]([H:42]):[C:12]([H:43]):[C:13]:2[H:44])([H:45])[H:46])[H:47])[H:64])=[O:15])[C:17]([H:48])([H:49])[C:18]([H:50])([H:51])[C:19]1([H:52])[H:53])=[O:22]
Derived Operators
EVODEX.1-F481 - Elemental Balance
| O | -2 |
| C | -11 |
| N | -2 |
| H | -8 |
EVODEX.1-M166 - Mass Difference
-200.05864
EVODEX.1-E1296 - Reaction Operator E
[#6:23](-[#6@:22])(=[#8:24])-[#7](-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#6](-[#6](-[#7](-[H])-[H])=[#8])(-[H])-[H]):[#6](-[H]):[#6](=[#8]):[#8]:[#6]:2:[#6]:1-[H])-[H]>>[#6:23](-[#6@:22])(=[#8:24])-[#8]-[H]
EVODEX.1-C572 - Reaction Operator C
[H]-[#6]1:[#6](-[#7](-[H])-[#6:21]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[H]):[#6]:2:[#6]:1-[H]>>[H]-[#8]-[#6:21]
EVODEX.1-N726 - Reaction Operator N
[H]-[#6]1:[#6](-[#7](-[H])-[#6:21](-[#6@@:20])=[#8:22]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[H]):[#6]:2:[#6]:1-[H]>>[H]-[#8]-[#6:21](-[#6@@:20])=[#8:22]
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-R5815
[C:1]([C@:2]([N:3]([C:4](=[O:5])[O:6][C:7]([C:8]1:[C:9]([H:40]):[C:10]([H:41]):[C:11]([H:42]):[C:12]([H:43]):[C:13]:1[H:44])([H:45])[H:46])[H:47])([C:14](=[O:15])[N:16]1[C:17]([H:48])([H:49])[C:18]([H:50])([H:51])[C:19]([H:52])([H:53])[C@:20]1([C:21](=[O:22])[N:23]([C:24]1:[C:25]([H:54]):[C:26]([H:55]):[C:27]2:[C:28]([C:29]([C:30]([N:31]([H:56])[H:57])=[O:32])([H:58])[H:59]):[C:33]([H:60]):[C:34](=[O:35]):[O:36]:[C:37]:2:[C:38]:1[H:61])[H:62])[H:63])[H:64])([H:65])([H:66])[H:67].[H][O:39][H:68]>>[C:1]([C@:2]([N:3]([C:4](=[O:5])[O:6][C:7]([C:8]1:[C:9]([H:40]):[C:10]([H:41]):[C:11]([H:42]):[C:12]([H:43]):[C:13]:1[H:44])([H:45])[H:46])[H:47])([C:14](=[O:15])[N:16]1[C:17]([H:48])([H:49])[C:18]([H:50])([H:51])[C:19]([H:52])([H:53])[C@:20]1([C:21](=[O:22])[O:39][H:68])[H:63])[H:64])([H:65])([H:66])[H:67].[H][N:23]([C:24]1:[C:25]([H:54]):[C:26]([H:55]):[C:27]2:[C:28]([C:29]([C:30]([N:31]([H:56])[H:57])=[O:32])([H:58])[H:59]):[C:33]([H:60]):[C:34](=[O:35]):[O:36]:[C:37]:2:[C:38]:1[H:61])[H:62]