SMIRKS
[H]C1:C([H]):C([H]):C2:C([H]):C(O[C:18]([C:17]([C:16]([C:15]([C:14]([C:13]([C:12]([C:11]([C:10](=[C:9]([C:8]([C:7]([C:6]([C:5]([C:4]([C:3]([C:2]([C:1]([H:69])([H:70])[H:71])([H:67])[H:68])([H:65])[H:66])([H:63])[H:64])([H:61])[H:62])([H:59])[H:60])([H:57])[H:58])([H:55])[H:56])[H:54])[H:53])([H:51])[H:52])([H:49])[H:50])([H:47])[H:48])([H:45])[H:46])([H:43])[H:44])([H:41])[H:42])([H:39])[H:40])=[O:19]):C([H]):C([H]):C:2:C:1[H].[H][O:31][H:72]>>[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([C:9](=[C:10]([C:11]([C:12]([C:13]([C:14]([C:15]([C:16]([C:17]([C:18](=[O:19])[O:31][H:72])([H:39])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])([H:47])[H:48])([H:49])[H:50])([H:51])[H:52])[H:53])[H:54])([H:55])[H:56])([H:57])[H:58])([H:59])[H:60])([H:61])[H:62])([H:63])[H:64])([H:65])[H:66])([H:67])[H:68])([H:69])([H:70])[H:71]
Derived Operators
EVODEX.1-F183 - Elemental Balance
| C | -10 |
| O | -1 |
| H | -8 |
EVODEX.1-M124 - Mass Difference
-144.05754
EVODEX.1-E879 - Reaction Operator E
[#6:11](-[#6@:2])(=[#8:12])-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2:[#6]:1-[H].[#8:24](-[H:46])-[H]>>[#6:11](-[#6@:2])(=[#8:12])-[#8:24]-[H:46]
EVODEX.1-C498 - Reaction Operator C
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[H]):[#6](-[#8]-[#6:11]):[#6](-[H]):[#6](-[H]):[#6]:2:[#6]:1-[H].[H]-[#8:24]>>[#6:11]-[#8:24]
EVODEX.1-N614 - Reaction Operator N
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[H]):[#6](-[#8]-[#6:11](-[#6@:2])=[#8:12]):[#6](-[H]):[#6](-[H]):[#6]:2:[#6]:1-[H].[H]-[#8:24]-[H:46]>>[#6:11](-[#6@:2])(=[#8:12])-[#8:24]-[H:46]
EVODEX.1-Em30 - Reaction Operator Em
[#6]-[#8]-[#6:3](=[#8:2])-[#6:4].[H]-[#8:1]>>[#8:1]-[#6:3](=[#8:2])-[#6:4]
EVODEX.1-Nm30 - Reaction Operator Nm
[#6]-[#8]-[#6:3](=[#8:2])-[#6:4].[H]-[#8:1]>>[#8:1]-[#6:3](=[#8:2])-[#6:4]
Source Full Reactions
EVODEX.1-R4855
[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([C:9](=[C:10]([C:11]([C:12]([C:13]([C:14]([C:15]([C:16]([C:17]([C:18](=[O:19])[O:20][C:21]1:[C:22]([H:32]):[C:23]([H:33]):[C:24]2:[C:25]([H:34]):[C:26]([H:35]):[C:27]([H:36]):[C:28]([H:37]):[C:29]:2:[C:30]:1[H:38])([H:39])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])([H:47])[H:48])([H:49])[H:50])([H:51])[H:52])[H:53])[H:54])([H:55])[H:56])([H:57])[H:58])([H:59])[H:60])([H:61])[H:62])([H:63])[H:64])([H:65])[H:66])([H:67])[H:68])([H:69])([H:70])[H:71].[H][O:31][H:72]>>[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([C:9](=[C:10]([C:11]([C:12]([C:13]([C:14]([C:15]([C:16]([C:17]([C:18](=[O:19])[O:31][H:72])([H:39])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])([H:47])[H:48])([H:49])[H:50])([H:51])[H:52])[H:53])[H:54])([H:55])[H:56])([H:57])[H:58])([H:59])[H:60])([H:61])[H:62])([H:63])[H:64])([H:65])[H:66])([H:67])[H:68])([H:69])([H:70])[H:71].[H][O:20][C:21]1:[C:22]([H:32]):[C:23]([H:33]):[C:24]2:[C:25]([H:34]):[C:26]([H:35]):[C:27]([H:36]):[C:28]([H:37]):[C:29]:2:[C:30]:1[H:38]