SMIRKS
[H]OC(=O)[C@]([H])(C([H])([H])C1:C([H]):N([H]):C2:C([H]):C([H]):C([H]):C([H]):C:1:2)[N:1]([H:39])[H:40].O=[C:19]([C:17](=[O:16])[O:18][H:41])[C:21]([C:22]1:[C:23]([H:42]):[C:24]([H:43]):[C:25]([O:26][H:44]):[C:27]([H:45]):[C:28]:1[H:46])([H:47])[H:48]>>[H][C@@:19]([N:1]([H:39])[H:40])([C:17](=[O:16])[O:18][H:41])[C:21]([C:22]1:[C:23]([H:42]):[C:24]([H:43]):[C:25]([O:26][H:44]):[C:27]([H:45]):[C:28]:1[H:46])([H:47])[H:48]
Derived Operators
EVODEX.1-F431 - Elemental Balance
| O | -3 |
| C | -11 |
| N | -1 |
| H | -9 |
EVODEX.1-M418 - Mass Difference
-203.05827
EVODEX.1-E1241 - Reaction Operator E
[#7:1](-[#6@](-[#6](-[#6]1:[#6](-[H]):[#7](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])(-[H:37])-[H:38].[#6:21]-[#6:22](=[#8])-[#6:24]=[#8:25]>>[#7:1](-[#6:22](-[#6:21])(-[#6:24]=[#8:25])-[H])(-[H:37])-[H:38]
EVODEX.1-C447 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6@](-[H])(-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#7](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)-[#7:1].[#8]=[#6:19]>>[H]-[#6@@:19]-[#7:1]
EVODEX.1-N544 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6@](-[H])(-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#7](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)-[#7:1](-[H:39])-[H:40].[#8]=[#6:19](-[#6:17])-[#6:21]>>[H]-[#6@@:19](-[#7:1](-[H:39])-[H:40])(-[#6:17])-[#6:21]
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-R3645
[H][C@:2]([N:1]([H:39])[H:40])([C:3]([C:4]1:[C:5]([H:29]):[N:6]([H:30]):[C:7]2:[C:8]([H:31]):[C:9]([H:32]):[C:10]([H:33]):[C:11]([H:34]):[C:12]:1:2)([H:35])[H:36])[C:13](=[O:14])[O:15][H:37].[O:16]=[C:17]([O:18][H:41])[C:19](=[O:20])[C:21]([C:22]1:[C:23]([H:42]):[C:24]([H:43]):[C:25]([O:26][H:44]):[C:27]([H:45]):[C:28]:1[H:46])([H:47])[H:48]>>[C:2]([C:3]([C:4]1:[C:5]([H:29]):[N:6]([H:30]):[C:7]2:[C:8]([H:31]):[C:9]([H:32]):[C:10]([H:33]):[C:11]([H:34]):[C:12]:1:2)([H:35])[H:36])([C:13](=[O:14])[O:15][H:37])=[O:20].[H][C@@:19]([N:1]([H:39])[H:40])([C:17](=[O:16])[O:18][H:41])[C:21]([C:22]1:[C:23]([H:42]):[C:24]([H:43]):[C:25]([O:26][H:44]):[C:27]([H:45]):[C:28]:1[H:46])([H:47])[H:48]