SMIRKS
[H][C:21]([N:20]([C:18]([C@@:17]([N:16]([C:14]([C@@:5]([N:4]([C:2]([C:1]([H:64])([H:65])[H:66])=[O:3])[H:63])([C:6]([C:7]1:[C:8]([H:42]):[C:9]([H:43]):[C:10]([O:11][H:44]):[C:12]([H:45]):[C:13]:1[H:46])([H:47])[H:48])[H:62])=[O:15])[H:61])([C:25]([C:26]([H:53])([H:54])[H:55])([C:27]([H:56])([H:57])[H:58])[H:59])[H:60])=[O:19])[H:52])([C:22](=[O:23])[O:24][H:49])[H:50].[H][O:37][C:36]1=[C:38]([O:39][H])[C:29](=[O:28])[O:30][C@@:31]1([C@@:32]([O:33][H:67])([C:34]([O:35][H:68])([H:69])[H:70])[H:71])[H:72].O=[O:40]>>[H][O:40][C:21]([N:20]([C:18]([C@@:17]([N:16]([C:14]([C@@:5]([N:4]([C:2]([C:1]([H:64])([H:65])[H:66])=[O:3])[H:63])([C:6]([C:7]1:[C:8]([H:42]):[C:9]([H:43]):[C:10]([O:11][H:44]):[C:12]([H:45]):[C:13]:1[H:46])([H:47])[H:48])[H:62])=[O:15])[H:61])([C:25]([C:26]([H:53])([H:54])[H:55])([C:27]([H:56])([H:57])[H:58])[H:59])[H:60])=[O:19])[H:52])([C:22](=[O:23])[O:24][H:49])[H:50].[O:28]=[C:29]1[O:30][C@@:31]([C@@:32]([O:33][H:67])([C:34]([O:35][H:68])([H:69])[H:70])[H:71])([H:72])[C:36](=[O:37])[C:38]1=[O:39]
Derived Operators
EVODEX.1-F33 - Elemental Balance
| O | -1 |
| H | -2 |
EVODEX.1-M4 - Mass Difference
-18.010559999999998
EVODEX.1-E502 - Reaction Operator E
[#7:8]-[#6:9](-[#6:10])(-[H:34])-[H].[#8:19]=[#6:20]-[#6:29](=[#6:27]-[#8:28]-[H])-[#8:30]-[H].[#8:31]=[#8]>>[#7:8]-[#6:9](-[#6:10])(-[#8:31]-[H])-[H:34].[#8:19]=[#6:20]-[#6:29](-[#6:27]=[#8:28])=[#8:30]
EVODEX.1-C220 - Reaction Operator C
[H]-[#6:20].([H]-[#8:33].[#8:35]-[H]).[#8]=[#8:36]>>[H]-[#8:36]-[#6:20].([#8:33].[#8:35])
EVODEX.1-N197 - Reaction Operator N
[H]-[#6:20](-[#7:19])(-[#6:21])-[H:48].[H]-[#8:33]-[#6:32]=[#6:34]-[#8:35]-[H].[#8]=[#8:36]>>[H]-[#8:36]-[#6:20](-[#7:19])(-[#6:21])-[H:48].[#6:32](=[#8:33])-[#6:34]=[#8:35]
EVODEX.1-Em279 - Reaction Operator Em
[H]-[#6:20](-[#7:19])-[#6:21].[H]-[#8:33]-[#6:32]=[#6:34](-[#8:35]-[H])-[#6:25]=[#8:24].[#8]=[#8:36]>>[H]-[#8:36]-[#6:20](-[#7:19])-[#6:21].[#8:24]=[#6:25]-[#6:34](-[#6:32]=[#8:33])=[#8:35]
EVODEX.1-Cm198 - Reaction Operator Cm
[H]-[#6:20].([H]-[#8:33].[#8:35]-[H]).[#8]=[#8:36]>>[H]-[#8:36]-[#6:20].([#8:33].[#8:35])
EVODEX.1-Nm277 - Reaction Operator Nm
[H]-[#6:20](-[#7:19])-[#6:21].[H]-[#8:33]-[#6:32]=[#6:34]-[#8:35]-[H].[#8]=[#8:36]>>[H]-[#8:36]-[#6:20](-[#7:19])-[#6:21].[#6:32](=[#8:33])-[#6:34]=[#8:35]
Source Full Reactions
EVODEX.1-R546
[H][C:21]([N:20]([C:18]([C@@:17]([N:16]([C:14]([C@@:5]([N:4]([C:2]([C:1]([H:64])([H:65])[H:66])=[O:3])[H:63])([C:6]([C:7]1:[C:8]([H:42]):[C:9]([H:43]):[C:10]([O:11][H:44]):[C:12]([H:45]):[C:13]:1[H:46])([H:47])[H:48])[H:62])=[O:15])[H:61])([C:25]([C:26]([H:53])([H:54])[H:55])([C:27]([H:56])([H:57])[H:58])[H:59])[H:60])=[O:19])[H:52])([C:22](=[O:23])[O:24][H:49])[H:50].[H][O:37][C:36]1=[C:38]([O:39][H])[C:29](=[O:28])[O:30][C@@:31]1([C@@:32]([O:33][H:67])([C:34]([O:35][H:68])([H:69])[H:70])[H:71])[H:72].[O:40]=[O:41]>>[H][O:40][C:21]([N:20]([C:18]([C@@:17]([N:16]([C:14]([C@@:5]([N:4]([C:2]([C:1]([H:64])([H:65])[H:66])=[O:3])[H:63])([C:6]([C:7]1:[C:8]([H:42]):[C:9]([H:43]):[C:10]([O:11][H:44]):[C:12]([H:45]):[C:13]:1[H:46])([H:47])[H:48])[H:62])=[O:15])[H:61])([C:25]([C:26]([H:53])([H:54])[H:55])([C:27]([H:56])([H:57])[H:58])[H:59])[H:60])=[O:19])[H:52])([C:22](=[O:23])[O:24][H:49])[H:50].[O:28]=[C:29]1[O:30][C@@:31]([C@@:32]([O:33][H:67])([C:34]([O:35][H:68])([H:69])[H:70])[H:71])([H:72])[C:36](=[O:37])[C:38]1=[O:39].[H][O:41][H]