SMIRKS
[H][N:4]1[C:3]([H:65])([H:66])[C@@:2]([C:1]([H:75])([H:76])[H:77])([H:64])[C:13]2:[C:7](:[C:8]([H:72]):[C:9]([H:73]):[C:10]([Cl:11]):[C:12]:2[H:74])[C:6]([H:70])([H:71])[C:5]1([H:68])[H:69].[O:62]=[O:63]>>[H][O:63][N:4]1[C:3]([H:65])([H:66])[C@@:2]([C:1]([H:75])([H:76])[H:77])([H:64])[C:13]2:[C:7](:[C:8]([H:72]):[C:9]([H:73]):[C:10]([Cl:11]):[C:12]:2[H:74])[C:6]([H:70])([H:71])[C:5]1([H:68])[H:69].[H][O:62][H]
Derived Operators
EVODEX.1-M3 - Mass Difference
2.01566
EVODEX.1-E19 - Reaction Operator E
[#6:50]-[#7:51](-[H])-[#6:52].[#8:61]=[#8:62]>>[#6:50]-[#7:51](-[#8:61]-[H])-[#6:52].[#8:62](-[H])-[H]
EVODEX.1-C210 - Reaction Operator C
[H]-[#7:51].[#8:61]=[#8:62]>>[H]-[#8:61]-[#7:51].[H]-[#8:62]-[H]
EVODEX.1-N179 - Reaction Operator N
[H]-[#7:51](-[#6:50])-[#6:52].[#8:61]=[#8:62]>>[H]-[#8:61]-[#7:51](-[#6:50])-[#6:52].[H]-[#8:62]-[H]
EVODEX.1-Em261 - Reaction Operator Em
[H]-[#7:51](-[#6:50])-[#6:52].[#8:61]=[#8:62]>>[H]-[#8:61]-[#7:51](-[#6:50])-[#6:52].[H]-[#8:62]-[H]
EVODEX.1-Cm188 - Reaction Operator Cm
[H]-[#7:51].[#8:61]=[#8:62]>>[H]-[#8:61]-[#7:51].[H]-[#8:62]-[H]
EVODEX.1-Nm259 - Reaction Operator Nm
[H]-[#7:51](-[#6:50])-[#6:52].[#8:61]=[#8:62]>>[H]-[#8:61]-[#7:51](-[#6:50])-[#6:52].[H]-[#8:62]-[H]
Source Full Reactions
EVODEX.1-R469
[H][N:4]1[C:3]([H:65])([H:66])[C@@:2]([C:1]([H:75])([H:76])[H:77])([H:64])[C:13]2:[C:7](:[C:8]([H:72]):[C:9]([H:73]):[C:10]([Cl:11]):[C:12]:2[H:74])[C:6]([H:70])([H:71])[C:5]1([H:68])[H:69].[HH].[H][C:61]1([H:104])[C:17]([C:15]([N:14]([H:106])[H:107])=[O:16])=[C:18]([H:78])[N:19]([C@:20]2([H:79])[O:21][C@@:22]([C:23]([O:24][P:25](=[O:26])([O:27][H:80])[O:28][P:29](=[O:30])([O:31][H:81])[O:32][C:33]([C@@:34]3([H:82])[O:35][C@:36]([N:37]4:[C:38]([H:83]):[N:39]:[C:40]5:[C:41]([N:42]([H:84])[H:85]):[N:43]:[C:44]([H:86]):[N:45]:[C:46]:4:5)([H:87])[C@@:47]([O:48][P:49](=[O:50])([O:51][H:88])[O:52][H:89])([H:90])[C@@:53]3([O:54][H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[C@:55]([O:56][H:98])([H:99])[C@:57]2([O:58][H:100])[H:101])[C:59]([H:102])=[C:60]1[H:103].[O:62]=[O:63]>>[H][O:63][N:4]1[C:3]([H:65])([H:66])[C@@:2]([C:1]([H:75])([H:76])[H:77])([H:64])[C:13]2:[C:7](:[C:8]([H:72]):[C:9]([H:73]):[C:10]([Cl:11]):[C:12]:2[H:74])[C:6]([H:70])([H:71])[C:5]1([H:68])[H:69].[N:14]([C:15](=[O:16])[C:17]1:[C:18]([H:78]):[N+:19]([C@:20]2([H:79])[O:21][C@@:22]([C:23]([O:24][P:25](=[O:26])([O:27][H:80])[O:28][P:29](=[O:30])([O:31][H:81])[O:32][C:33]([C@@:34]3([H:82])[O:35][C@:36]([N:37]4:[C:38]([H:83]):[N:39]:[C:40]5:[C:41]([N:42]([H:84])[H:85]):[N:43]:[C:44]([H:86]):[N:45]:[C:46]:4:5)([H:87])[C@@:47]([O:48][P:49](=[O:50])([O:51][H:88])[O:52][H:89])([H:90])[C@@:53]3([O:54][H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[C@:55]([O:56][H:98])([H:99])[C@:57]2([O:58][H:100])[H:101]):[C:59]([H:102]):[C:60]([H:103]):[C:61]:1[H:104])([H:106])[H:107].[H][O:62][H]