SMIRKS
[H]C1=C(C([H])([H])[H])C2:C([H]):C([H]):C(N([H])[C:10](=[O:11])[C@@:12]([N:13]([H:32])[H:33])([C:14]([C:15]3:[C:16]([H:34]):[N:17]([H:35]):[C:18]4:[C:19]([H:36]):[C:20]([H:37]):[C:21]([H:38]):[C:22]([H:39]):[C:23]:3:4)([H:40])[H:41])[H:42]):C([H]):C:2OC1([H])[H].[H][O:27][H:49]>>[C:10](=[O:11])([C@@:12]([N:13]([H:32])[H:33])([C:14]([C:15]1:[C:16]([H:34]):[N:17]([H:35]):[C:18]2:[C:19]([H:36]):[C:20]([H:37]):[C:21]([H:38]):[C:22]([H:39]):[C:23]:1:2)([H:40])[H:41])[H:42])[O:27][H:49]
Derived Operators
EVODEX.1-F474 - Elemental Balance
| C | -10 |
| O | -1 |
| N | -1 |
| H | -11 |
EVODEX.1-M453 - Mass Difference
-161.08413
EVODEX.1-E1288 - Reaction Operator E
[#6:31](-[#6@@:23])(=[#8:32])-[#7](-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](:[#6]:1-[H])-[#8]-[#6](-[H])(-[H])-[#6](-[H])=[#6]-2-[#6](-[H])(-[H])-[H])-[H].[#8:45](-[H:90])-[H]>>[#6:31](-[#6@@:23])(=[#8:32])-[#8:45]-[H:90]
EVODEX.1-C1006 - Reaction Operator C
[H]-[#6]1=[#6](-[#6](-[H])(-[H])-[H])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[#7](-[H])-[#6:10]):[#6](-[H]):[#6]:2-[#8]-[#6]-1(-[H])-[H].[H]-[#8:45]>>[#6:10]-[#8:45]
EVODEX.1-N1253 - Reaction Operator N
[H]-[#6]1=[#6](-[#6](-[H])(-[H])-[H])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[#7](-[H])-[#6:10](=[#8:11])-[#6@:12]):[#6](-[H]):[#6]:2-[#8]-[#6]-1(-[H])-[H].[H]-[#8:45]-[H:83]>>[#6:10](=[#8:11])(-[#6@:12])-[#8:45]-[H:83]
EVODEX.1-Em2 - Reaction Operator Em
[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]
EVODEX.1-Nm2 - Reaction Operator Nm
[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]
Source Full Reactions
EVODEX.1-R5423
[C:1]([C:2]1=[C:3]([H:28])[C:4]([H:29])([H:30])[O:5][C:6]2:[C:7]([H:31]):[C:8]([N:9]([C:10](=[O:11])[C@@:12]([N:13]([H:32])[H:33])([C:14]([C:15]3:[C:16]([H:34]):[N:17]([H:35]):[C:18]4:[C:19]([H:36]):[C:20]([H:37]):[C:21]([H:38]):[C:22]([H:39]):[C:23]:3:4)([H:40])[H:41])[H:42])[H:43]):[C:24]([H:44]):[C:25]([H:45]):[C:26]:21)([H:46])([H:47])[H:48].[H][O:27][H:49]>>[C:10](=[O:11])([C@@:12]([N:13]([H:32])[H:33])([C:14]([C:15]1:[C:16]([H:34]):[N:17]([H:35]):[C:18]2:[C:19]([H:36]):[C:20]([H:37]):[C:21]([H:38]):[C:22]([H:39]):[C:23]:1:2)([H:40])[H:41])[H:42])[O:27][H:49].[H][N:9]([C:8]1:[C:7]([H:31]):[C:6]2:[C:26](:[C:25]([H:45]):[C:24]:1[H:44])[C:2]([C:1]([H:46])([H:47])[H:48])=[C:3]([H:28])[C:4]([H:29])([H:30])[O:5]2)[H:43]