SMIRKS
[H][C:6]1([C@:4]([C@:2]([C:1]([H:44])([H:45])[H:46])([O:3][H:32])[H:43])([O:5][H:33])[H:42])[C:7]([H:35])([H:36])[N:8]([H:37])[C:9]2:[C:10](:[N:11]:[C:12]([N:13]([H:38])[H:39]):[N:14]([H:40]):[C:15]:2=[O:16])[N:17]1[H].[H][C:20]([C@:19]([N:18]([H:56])[H:57])([C:27](=[O:28])[O:29][H:54])[H:55])([C:21]1:[C:22]([H:47]):[C:23]([H:48]):[C:24]([H:49]):[C:25]([H:50]):[C:26]:1[H:51])[H:52]>>[C:1]([C@:2]([O:3][H:32])([C@:4]([O:5][H:33])([C:6]1=[N:17][C:10]2:[C:9](:[C:15](=[O:16]):[N:14]([H:40]):[C:12]([N:13]([H:38])[H:39]):[N:11]:2)[N:8]([H:37])[C:7]1([H:35])[H:36])[H:42])[H:43])([H:44])([H:45])[H:46].[H]O[C:20]([C@:19]([N:18]([H:56])[H:57])([C:27](=[O:28])[O:29][H:54])[H:55])([C:21]1:[C:22]([H:47]):[C:23]([H:48]):[C:24]([H:49]):[C:25]([H:50]):[C:26]:1[H:51])[H:52]
Derived Operators
EVODEX.1-M29 - Mass Difference
13.97924
EVODEX.1-E428 - Reaction Operator E
[#6:8]-[#6:9](-[#6:10])(-[H:63])-[H].[H]-[#6@:28](-[#6@:26])(-[#6:29])-[#7:39](-[#6:38])-[H]>>[#6:8]-[#6:9](-[#6:10])(-[#8]-[H])-[H:63].[#6:28](-[#6@:26])(=[#7:39]-[#6:38])-[#6:29]
EVODEX.1-C219 - Reaction Operator C
[H]-[#6:2].[H]-[#6@:28]-[#7:39]-[H]>>[H]-[#8]-[#6:2].[#6:28]=[#7:39]
EVODEX.1-N196 - Reaction Operator N
[H]-[#6:2](-[#6:1])(-[#6:3])-[H:77].[H]-[#6@:28](-[#6@:26])(-[#6:29])-[#7:39](-[#6:38])-[H]>>[H]-[#8]-[#6:2](-[#6:1])(-[#6:3])-[H:77].[#6:28](-[#6@:26])(=[#7:39]-[#6:38])-[#6:29]
EVODEX.1-Em278 - Reaction Operator Em
[H]-[#6:2](-[#6:1])-[#6:3].[H]-[#6:28](-[#6:26])(-[#6:29])-[#7:39](-[#6:38])-[H]>>[H]-[#8]-[#6:2](-[#6:1])-[#6:3].[#6:26]-[#6:28](=[#7:39]-[#6:38])-[#6:29]
EVODEX.1-Cm197 - Reaction Operator Cm
[H]-[#6:2].[H]-[#6:28]-[#7:39]-[H]>>[#8]-[#6:2].[#6:28]=[#7:39]
EVODEX.1-Nm276 - Reaction Operator Nm
[H]-[#6:2](-[#6:1])-[#6:3].[H]-[#6:28](-[#6:26])(-[#6:29])-[#7:39](-[#6:38])-[H]>>[H]-[#8]-[#6:2](-[#6:1])-[#6:3].[#6:26]-[#6:28](=[#7:39]-[#6:38])-[#6:29]
Source Full Reactions
EVODEX.1-R531
[H][C:6]1([C@:4]([C@:2]([C:1]([H:44])([H:45])[H:46])([O:3][H:32])[H:43])([O:5][H:33])[H:42])[C:7]([H:35])([H:36])[N:8]([H:37])[C:9]2:[C:10](:[N:11]:[C:12]([N:13]([H:38])[H:39]):[N:14]([H:40]):[C:15]:2=[O:16])[N:17]1[H].[H][C:20]([C@:19]([N:18]([H:56])[H:57])([C:27](=[O:28])[O:29][H:54])[H:55])([C:21]1:[C:22]([H:47]):[C:23]([H:48]):[C:24]([H:49]):[C:25]([H:50]):[C:26]:1[H:51])[H:52].[O:30]=[O:31]>>[C:1]([C@:2]([O:3][H:32])([C@:4]([O:5][H:33])([C:6]1=[N:17][C:10]2:[C:9](:[C:15](=[O:16]):[N:14]([H:40]):[C:12]([N:13]([H:38])[H:39]):[N:11]:2)[N:8]([H:37])[C:7]1([H:35])[H:36])[H:42])[H:43])([H:44])([H:45])[H:46].[H][O:30][C:20]([C@:19]([N:18]([H:56])[H:57])([C:27](=[O:28])[O:29][H:54])[H:55])([C:21]1:[C:22]([H:47]):[C:23]([H:48]):[C:24]([H:49]):[C:25]([H:50]):[C:26]:1[H:51])[H:52].[H][O:31][H]