SMIRKS
[H]C1:C(O[C@@:6]2([H:46])[C@@:5]([N:4]([C:2]([C:1]([H:62])([H:63])[H:64])=[O:3])[H:61])([H:38])[C@:32]([O:33][C:34]([C:35]([H:57])([H:58])[H:59])=[O:36])([H:60])[C@@:27]([O:28][C:29]([C:30]([H:53])([H:54])[H:55])=[O:31])([H:56])[C@:21]([C:22]([O:23][C:24]([C:25]([H:47])([H:48])[H:49])=[O:26])([H:50])[H:51])([H:52])[O:20]2):C([H]):C2:O:C(=O):C([H]):C(C([H])([H])[H]):C:2:C:1[H].[H][O:37][H:65]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:38])[C@@:6]([O:37][H:65])([H:46])[O:20][C@@:21]([C:22]([O:23][C:24]([C:25]([H:47])([H:48])[H:49])=[O:26])([H:50])[H:51])([H:52])[C@:27]([O:28][C:29]([C:30]([H:53])([H:54])[H:55])=[O:31])([H:56])[C@@:32]1([O:33][C:34]([C:35]([H:57])([H:58])[H:59])=[O:36])[H:60])[H:61])([H:62])([H:63])[H:64]
Derived Operators
EVODEX.1-F231 - Elemental Balance
| O | -3 |
| C | -10 |
| H | -8 |
EVODEX.1-M48 - Mass Difference
-176.04734
EVODEX.1-E950 - Reaction Operator E
[#8:10]-[#6@:11](-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#6](-[H])(-[H])-[H]):[#6](-[H]):[#6](=[#8]):[#8]:[#6]:2:[#6]:1-[H])(-[H:49])-[#6@@:25].[#8:39](-[H:71])-[H]>>[#8:10]-[#6@:11](-[#8:39]-[H:71])(-[H:49])-[#6@@:25]
EVODEX.1-C898 - Reaction Operator C
([H]-[#6]1:[#6](-[#8]-[#6@:6]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[H]):[#6]:2:[#6]:1-[H].[#6@:30]-[#6@@:28]-[#6@@:21]).[H]-[#8:32]>>([#6:6]-[#8:32].[#6@:21]-[#6@:28]-[#6@@:30])
EVODEX.1-N1129 - Reaction Operator N
[H]-[#6]1:[#6](-[#8]-[#6@:6]2(-[H:41])-[#6@:5]-[#6@:30](-[#8:31])(-[H:49])-[#6@@:28](-[#8:29])(-[H:47])-[#6@@:21](-[#6:22])(-[H:45])-[#8:20]-2):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[H]):[#6]:2:[#6]:1-[H].[H]-[#8:32]-[H:54]>>[#6:6]1(-[#6@:5]-[#6@:30](-[#6@@:28](-[#6@@:21](-[#8:20]-1)(-[#6:22])-[H:45])(-[#8:29])-[H:47])(-[#8:31])-[H:49])(-[#8:32]-[H:54])-[H:41]
EVODEX.1-Em124 - Reaction Operator Em
[#6]-[#8]-[#6:13](-[#6:11])-[#8:27].[H]-[#8:39]>>[#6:11]-[#6:13](-[#8:39])-[#8:27]
EVODEX.1-Nm158 - Reaction Operator Nm
[#6]-[#8]-[#6:13](-[#6:11])-[#8:27].[H]-[#8:39]>>[#6:11]-[#6:13](-[#8:39])-[#8:27]
Source Full Reactions
EVODEX.1-R5240
[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:38])[C@@:6]([O:7][C:8]2:[C:9]([H:39]):[C:10]([H:40]):[C:11]3:[C:12]([C:13]([H:41])([H:42])[H:43]):[C:14]([H:44]):[C:15](=[O:16]):[O:17]:[C:18]:3:[C:19]:2[H:45])([H:46])[O:20][C@@:21]([C:22]([O:23][C:24]([C:25]([H:47])([H:48])[H:49])=[O:26])([H:50])[H:51])([H:52])[C@:27]([O:28][C:29]([C:30]([H:53])([H:54])[H:55])=[O:31])([H:56])[C@@:32]1([O:33][C:34]([C:35]([H:57])([H:58])[H:59])=[O:36])[H:60])[H:61])([H:62])([H:63])[H:64].[H][O:37][H:65]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:38])[C@@:6]([O:37][H:65])([H:46])[O:20][C@@:21]([C:22]([O:23][C:24]([C:25]([H:47])([H:48])[H:49])=[O:26])([H:50])[H:51])([H:52])[C@:27]([O:28][C:29]([C:30]([H:53])([H:54])[H:55])=[O:31])([H:56])[C@@:32]1([O:33][C:34]([C:35]([H:57])([H:58])[H:59])=[O:36])[H:60])[H:61])([H:62])([H:63])[H:64].[H][O:7][C:8]1:[C:9]([H:39]):[C:10]([H:40]):[C:11]2:[C:12]([C:13]([H:41])([H:42])[H:43]):[C:14]([H:44]):[C:15](=[O:16]):[O:17]:[C:18]:2:[C:19]:1[H:45]