SMIRKS
O=[C:5]([C:4]([C:2]([C:1]([H:32])([H:33])[H:34])([C:3]([H:25])([H:26])[H:27])[H:31])([H:29])[H:30])[C:7](=[O:8])[O:9][H:28].[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:10]([H:45])[H:46]>>[H][C@:5]([C:4]([C:2]([C:1]([H:32])([H:33])[H:34])([C:3]([H:25])([H:26])[H:27])[H:31])([H:29])[H:30])([C:7](=[O:8])[O:9][H:28])[N:10]([H:45])[H:46]
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-R3632
[C:1]([C:2]([C:3]([H:25])([H:26])[H:27])([C:4]([C:5](=[O:6])[C:7](=[O:8])[O:9][H:28])([H:29])[H:30])[H:31])([H:32])([H:33])[H:34].[H][C@:11]([N:10]([H:45])[H:46])([C:12]([C:13]1:[C:14]([H:35]):[N:15]([H:36]):[C:16]2:[C:17]([H:37]):[C:18]([H:38]):[C:19]([H:39]):[C:20]([H:40]):[C:21]:1:2)([H:41])[H:42])[C:22](=[O:23])[O:24][H:43]>>[H][C@:5]([C:4]([C:2]([C:1]([H:32])([H:33])[H:34])([C:3]([H:25])([H:26])[H:27])[H:31])([H:29])[H:30])([C:7](=[O:8])[O:9][H:28])[N:10]([H:45])[H:46].[O:6]=[C:11]([C:12]([C:13]1:[C:14]([H:35]):[N:15]([H:36]):[C:16]2:[C:17]([H:37]):[C:18]([H:38]):[C:19]([H:39]):[C:20]([H:40]):[C:21]:1:2)([H:41])[H:42])[C:22](=[O:23])[O:24][H:43]