SMIRKS
[H]OC(=O)[C@]([H])(C([H])([H])C1:C([H]):C([H]):C(O[H]):C([H]):C:1[H])[N:1]([H:38])[H:39].O=[C:17]([C:15](=[O:14])[O:16][H:40])[C:19]([C:20]1:[C:21]([H:41]):[N:22]([H:42]):[C:23]2:[C:24]([H:43]):[C:25]([H:44]):[C:26]([H:45]):[C:27]([H:46]):[C:28]:1:2)([H:47])[H:48]>>[H][C@@:17]([N:1]([H:38])[H:39])([C:15](=[O:14])[O:16][H:40])[C:19]([C:20]1:[C:21]([H:41]):[N:22]([H:42]):[C:23]2:[C:24]([H:43]):[C:25]([H:44]):[C:26]([H:45]):[C:27]([H:46]):[C:28]:1:2)([H:47])[H:48]
Derived Operators
EVODEX.1-F106 - Elemental Balance
| O | -4 |
| C | -9 |
| H | -8 |
EVODEX.1-M236 - Mass Difference
-180.04224
EVODEX.1-E691 - Reaction Operator E
[#6:2]-[#6:3](=[#8])-[#6:5]=[#8:6].[#7:8](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])(-[H:36])-[H:37]>>[#6:2]-[#6:3](-[#6:5]=[#8:6])(-[#7:8](-[H:36])-[H:37])-[H]
EVODEX.1-C424 - Reaction Operator C
[#8]=[#6:5].[H]-[#8]-[#6](=[#8])-[#6@](-[H])(-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H])-[#7:10]>>[H]-[#6@:5]-[#7:10]
EVODEX.1-N506 - Reaction Operator N
[#8]=[#6:5](-[#6:4])-[#6:7].[H]-[#8]-[#6](=[#8])-[#6@](-[H])(-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H])-[#7:10](-[H:40])-[H:41]>>[H]-[#6@:5](-[#6:4])(-[#6:7])-[#7:10](-[H:40])-[H:41]
EVODEX.1-Em19 - Reaction Operator Em
[#6]-[#6](-[H])(-[#6])-[#7:5].[#8]=[#6:15](-[#6:14])-[#6:17]=[#8:18]>>[H]-[#6:15](-[#7:5])(-[#6:14])-[#6:17]=[#8:18]
EVODEX.1-Nm15 - Reaction Operator Nm
[#6]-[#6](-[H])(-[#6])-[#7:5].[#8]=[#6:15](-[#6:14])-[#6:17]>>[H]-[#6:15](-[#7:5])(-[#6:14])-[#6:17]
Source Full Reactions
EVODEX.1-R3646
[H][C@:2]([N:1]([H:38])[H:39])([C:3]([C:4]1:[C:5]([H:29]):[C:6]([H:30]):[C:7]([O:8][H:31]):[C:9]([H:32]):[C:10]:1[H:33])([H:34])[H:35])[C:11](=[O:12])[O:13][H:36].[O:14]=[C:15]([O:16][H:40])[C:17](=[O:18])[C:19]([C:20]1:[C:21]([H:41]):[N:22]([H:42]):[C:23]2:[C:24]([H:43]):[C:25]([H:44]):[C:26]([H:45]):[C:27]([H:46]):[C:28]:1:2)([H:47])[H:48]>>[C:2]([C:3]([C:4]1:[C:5]([H:29]):[C:6]([H:30]):[C:7]([O:8][H:31]):[C:9]([H:32]):[C:10]:1[H:33])([H:34])[H:35])([C:11](=[O:12])[O:13][H:36])=[O:18].[H][C@@:17]([N:1]([H:38])[H:39])([C:15](=[O:14])[O:16][H:40])[C:19]([C:20]1:[C:21]([H:41]):[N:22]([H:42]):[C:23]2:[C:24]([H:43]):[C:25]([H:44]):[C:26]([H:45]):[C:27]([H:46]):[C:28]:1:2)([H:47])[H:48]