SMIRKS
[H][N:16]([C@@:15]([C:14]([C:13]1:[C:12]([H:55]):[N:11]([H:54]):[C:10]2:[C:9]([H:53]):[C:8]([H:52]):[C:7]([H:51]):[C:6]([C:5]([C:4](=[C:2]([C:1]([H:65])([H:66])[H:67])[C:3]([H:48])([H:49])[H:50])[H:64])([H:62])[H:63]):[C:20]:2:1)([H:60])[H:61])([C:17](=[O:18])[O:19][H:58])[H:59])[H:56].[C:21]([S+:22]([C:23]([C:24]([C@:25]([N:26]([H:68])[H:69])([C:27](=[O:28])[O:29][H:70])[H:71])([H:72])[H:73])([H:74])[H:75])[C:30]([C@@:31]1([H:76])[O:32][C@:33]([N:34]2:[C:35]([H:77]):[N:36]:[C:37]3:[C:38]([N:39]([H:78])[H:79]):[N:40]:[C:41]([H:80]):[N:42]:[C:43]:2:3)([H:81])[C@@:44]([O:45][H:82])([H:83])[C@@:46]1([O:47][H:84])[H:85])([H:86])[H:87])([H:88])([H:89])[H:90]>>[C:1]([C:2]([C:3]([H:48])([H:49])[H:50])=[C:4]([C:5]([C:6]1:[C:7]([H:51]):[C:8]([H:52]):[C:9]([H:53]):[C:10]2:[N:11]([H:54]):[C:12]([H:55]):[C:13]([C:14]([C@:15]([N:16]([C:21]([H:88])([H:89])[H:90])[H:56])([C:17](=[O:18])[O:19][H:58])[H:59])([H:60])[H:61]):[C:20]:1:2)([H:62])[H:63])[H:64])([H:65])([H:66])[H:67].[S:22]([C:23]([C:24]([C@:25]([N:26]([H:68])[H:69])([C:27](=[O:28])[O:29][H:70])[H:71])([H:72])[H:73])([H:74])[H:75])[C:30]([C@@:31]1([H:76])[O:32][C@:33]([N:34]2:[C:35]([H:77]):[N:36]:[C:37]3:[C:38]([N:39]([H:78])[H:79]):[N:40]:[C:41]([H:80]):[N:42]:[C:43]:2:3)([H:81])[C@@:44]([O:45][H:82])([H:83])[C@@:46]1([O:47][H:84])[H:85])([H:86])[H:87]
Derived Operators
EVODEX.1-M23 - Mass Difference
-1.00783
EVODEX.1-E36 - Reaction Operator E
[#6:1](-[#16:2](-[#6:3])-[#6:10])(-[H:56])(-[H:57])-[H:58].[#7:28](-[#6:29])(-[H:66])-[H]>>[#6:1](-[#7:28](-[#6:29])-[H:66])(-[H:56])(-[H:57])-[H:58].[#16:2](-[#6:3])-[#6:10]
EVODEX.1-C1054 - Reaction Operator C
[#6:2]-[#16:4].[H]-[#7:52]-[#6@@:53]>>[#6:2]-[#7:52]-[#6:53].[H]-[#16:4]
EVODEX.1-N1510 - Reaction Operator N
[H]-[#7:16](-[#6@@:15](-[#6:14])(-[#6:17])-[H:59])-[H:56].[#6:21](-[#16:22](-[#6:23])-[#6:30])(-[H:88])(-[H:89])-[H:90]>>[#6:14]-[#6@:15](-[#7:16](-[#6:21](-[H:88])(-[H:89])-[H:90])-[H:56])(-[#6:17])-[H:59].[#16:22](-[#6:23])-[#6:30]
EVODEX.1-Em396 - Reaction Operator Em
[#6:1]-[#16:2](-[#6:3])-[#6:10].[H]-[#7:28]-[#6:29]>>[#6:1]-[#7:28]-[#6:29].[#16:2](-[#6:3])-[#6:10]
EVODEX.1-Nm356 - Reaction Operator Nm
[#6:1]-[#16:2](-[#6:3])-[#6:10].[H]-[#7:28]-[#6:29]>>[#6:1]-[#7:28]-[#6:29].[#16:2](-[#6:3])-[#6:10]
Source Full Reactions
EVODEX.1-R1466
[H][N:16]([C@@:15]([C:14]([C:13]1:[C:12]([H:55]):[N:11]([H:54]):[C:10]2:[C:9]([H:53]):[C:8]([H:52]):[C:7]([H:51]):[C:6]([C:5]([C:4](=[C:2]([C:1]([H:65])([H:66])[H:67])[C:3]([H:48])([H:49])[H:50])[H:64])([H:62])[H:63]):[C:20]:2:1)([H:60])[H:61])([C:17](=[O:18])[O:19][H:58])[H:59])[H:56].[C:21]([S+:22]([C:23]([C:24]([C@:25]([N:26]([H:68])[H:69])([C:27](=[O:28])[O:29][H:70])[H:71])([H:72])[H:73])([H:74])[H:75])[C:30]([C@@:31]1([H:76])[O:32][C@:33]([N:34]2:[C:35]([H:77]):[N:36]:[C:37]3:[C:38]([N:39]([H:78])[H:79]):[N:40]:[C:41]([H:80]):[N:42]:[C:43]:2:3)([H:81])[C@@:44]([O:45][H:82])([H:83])[C@@:46]1([O:47][H:84])[H:85])([H:86])[H:87])([H:88])([H:89])[H:90]>>[C:1]([C:2]([C:3]([H:48])([H:49])[H:50])=[C:4]([C:5]([C:6]1:[C:7]([H:51]):[C:8]([H:52]):[C:9]([H:53]):[C:10]2:[N:11]([H:54]):[C:12]([H:55]):[C:13]([C:14]([C@:15]([N:16]([C:21]([H:88])([H:89])[H:90])[H:56])([C:17](=[O:18])[O:19][H:58])[H:59])([H:60])[H:61]):[C:20]:1:2)([H:62])[H:63])[H:64])([H:65])([H:66])[H:67].[HH].[S:22]([C:23]([C:24]([C@:25]([N:26]([H:68])[H:69])([C:27](=[O:28])[O:29][H:70])[H:71])([H:72])[H:73])([H:74])[H:75])[C:30]([C@@:31]1([H:76])[O:32][C@:33]([N:34]2:[C:35]([H:77]):[N:36]:[C:37]3:[C:38]([N:39]([H:78])[H:79]):[N:40]:[C:41]([H:80]):[N:42]:[C:43]:2:3)([H:81])[C@@:44]([O:45][H:82])([H:83])[C@@:46]1([O:47][H:84])[H:85])([H:86])[H:87]