SMIRKS
[N:1](=[C:2]([N:3]([H:45])[H:46])[N:4]([C:5]([C:6]([C:7]([C@:8]([N:9]([C:10](=[O:11])[C@:12]([C:13]([C:14]1:[C:15]([H:47]):[C:16]([H:48]):[C:17]([H:49]):[C:18]([H:50]):[C:19]:1[H:51])([H:52])[H:53])([N:20]([C:21](=[O:22])[C@:23]([C:24]([C:25]1:[C:26]([H:54]):[C:27]([H:55]):[C:28]([H:56]):[C:29]([H:57]):[C:30]:1[H:58])([H:59])[H:60])([N:31]([C:32](=[O:33])[C:34](=[C:35]([C:36]1:[C:37]([H:61]):[C:38]([H:62]):[C:39]([H:63]):[O:40]:1)[H:64])[H:65])[H:66])[H:67])[H:68])[H:69])[H:70])([C:41](=[O:42])[O:43][H:71])[H:72])([H:73])[H:74])([H:75])[H:76])([H:77])[H:78])[H:79])[H:80]>>[H]O[C:32](=[O:33])[C:34](=[C:35]([C:36]1:[C:37]([H:61]):[C:38]([H:62]):[C:39]([H:63]):[O:40]:1)[H:64])[H:65].[H][N:31]([C@:23]([C:21]([N:20]([C@:12]([C:10]([N:9]([C@@:8]([C:7]([C:6]([C:5]([N:4]([C:2](=[N:1][H:80])[N:3]([H:45])[H:46])[H:79])([H:77])[H:78])([H:75])[H:76])([H:73])[H:74])([C:41](=[O:42])[O:43][H:71])[H:72])[H:70])=[O:11])([C:13]([C:14]1:[C:15]([H:47]):[C:16]([H:48]):[C:17]([H:49]):[C:18]([H:50]):[C:19]:1[H:51])([H:52])[H:53])[H:69])[H:68])=[O:22])([C:24]([C:25]1:[C:26]([H:54]):[C:27]([H:55]):[C:28]([H:56]):[C:29]([H:57]):[C:30]:1[H:58])([H:59])[H:60])[H:67])[H:66]
Derived Operators
EVODEX.1-M2 - Mass Difference
18.010559999999998
EVODEX.1-C917 - Reaction Operator C
([#7:45]-[#6:46].[#6@@:41])>>[H]-[#8]-[#6:46].([H]-[#7:45].[#6@:41])
EVODEX.1-N1387 - Reaction Operator N
([#6:7]-[#6@:8](-[#7:9])(-[#6:41])-[H:72].[#7:31](-[#6@:23])(-[#6:32](=[#8:33])-[#6:34])-[H:66])>>[H]-[#8]-[#6:32](=[#8:33])-[#6:34].([H]-[#7:31](-[#6@:23])-[H:66].[#7:9]-[#6@@:8](-[#6:7])(-[#6:41])-[H:72])
EVODEX.1-Em647 - Reaction Operator Em
[#6:5]-[#7:6]-[#6:7](=[#8:8])-[#6:9]=[#6:10]>>[H]-[#8]-[#6:7](=[#8:8])-[#6:9]=[#6:10].[H]-[#7:6]-[#6:5]
EVODEX.1-Nm48 - Reaction Operator Nm
[#6:5]-[#7:6]-[#6:7](=[#8:8])-[#6:9]>>[H]-[#8]-[#6:7](=[#8:8])-[#6:9].[H]-[#7:6]-[#6:5]
Source Full Reactions
EVODEX.1-R5658
[N:1](=[C:2]([N:3]([H:45])[H:46])[N:4]([C:5]([C:6]([C:7]([C@:8]([N:9]([C:10](=[O:11])[C@:12]([C:13]([C:14]1:[C:15]([H:47]):[C:16]([H:48]):[C:17]([H:49]):[C:18]([H:50]):[C:19]:1[H:51])([H:52])[H:53])([N:20]([C:21](=[O:22])[C@:23]([C:24]([C:25]1:[C:26]([H:54]):[C:27]([H:55]):[C:28]([H:56]):[C:29]([H:57]):[C:30]:1[H:58])([H:59])[H:60])([N:31]([C:32](=[O:33])[C:34](=[C:35]([C:36]1:[C:37]([H:61]):[C:38]([H:62]):[C:39]([H:63]):[O:40]:1)[H:64])[H:65])[H:66])[H:67])[H:68])[H:69])[H:70])([C:41](=[O:42])[O:43][H:71])[H:72])([H:73])[H:74])([H:75])[H:76])([H:77])[H:78])[H:79])[H:80].[H][O:44][H:81]>>[C:32](=[O:33])([C:34](=[C:35]([C:36]1:[C:37]([H:61]):[C:38]([H:62]):[C:39]([H:63]):[O:40]:1)[H:64])[H:65])[O:44][H:81].[H][N:31]([C@:23]([C:21]([N:20]([C@:12]([C:10]([N:9]([C@@:8]([C:7]([C:6]([C:5]([N:4]([C:2](=[N:1][H:80])[N:3]([H:45])[H:46])[H:79])([H:77])[H:78])([H:75])[H:76])([H:73])[H:74])([C:41](=[O:42])[O:43][H:71])[H:72])[H:70])=[O:11])([C:13]([C:14]1:[C:15]([H:47]):[C:16]([H:48]):[C:17]([H:49]):[C:18]([H:50]):[C:19]:1[H:51])([H:52])[H:53])[H:69])[H:68])=[O:22])([C:24]([C:25]1:[C:26]([H:54]):[C:27]([H:55]):[C:28]([H:56]):[C:29]([H:57]):[C:30]:1[H:58])([H:59])[H:60])[H:67])[H:66]