SMIRKS
[C:1]([O:2][C:3]1:[C:4]([H:51]):[C:5]([H:52]):[C:6]([C:7]([C:8]2([H:53])[C:9]3:[C:10]([H:54]):[C:11]([O:12][C:13]([H:55])([H:56])[H:57]):[C:14]([O:15][H:58]):[C:16]([H:59]):[C:17]:3[C:18]([H:60])([H:61])[C:19]([H:62])([H:63])[N:20]2[C:21]([H:64])([H:65])[H:66])([H:67])[H:68]):[C:22]([H:69]):[C:23]:1[O:24][H:70])([H:71])([H:72])[H:73].[N:25]([C:26]1:[N:27]:[C:28]([H:74]):[N:29]:[C:30]2:[C:31]:1:[N:32]:[C:33]([H:75]):[N:34]:2[C@:35]1([H:76])[O:36][C@@:37]([C:38]([S:39][C:40]([C:41]([C@:42]([N:43]([H:77])[H:78])([C:44](=[O:45])[O:46][H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])([H:87])[C@:47]([O:48][H:88])([H:89])[C@:49]1([O:50][H:90])[H:91])([H:92])[H:93]>>[C:1]([S+:39]([C:38]([C@@:37]1([H:87])[O:36][C@:35]([N:34]2:[C:30]3:[N:29]:[C:28]([H:74]):[N:27]:[C:26]([N:25]([H:92])[H:93]):[C:31]:3:[N:32]:[C:33]:2[H:75])([H:76])[C@@:49]([O:50][H:90])([H:91])[C@@:47]1([O:48][H:88])[H:89])([H:85])[H:86])[C:40]([C:41]([C@:42]([N:43]([H:77])[H:78])([C:44](=[O:45])[O:46][H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:71])([H:72])[H:73].[H][O:2][C:3]1:[C:4]([H:51]):[C:5]([H:52]):[C:6]([C:7]([C:8]2([H:53])[C:9]3:[C:10]([H:54]):[C:11]([O:12][C:13]([H:55])([H:56])[H:57]):[C:14]([O:15][H:58]):[C:16]([H:59]):[C:17]:3[C:18]([H:60])([H:61])[C:19]([H:62])([H:63])[N:20]2[C:21]([H:64])([H:65])[H:66])([H:67])[H:68]):[C:22]([H:69]):[C:23]:1[O:24][H:70]
Derived Operators
EVODEX.1-M91 - Mass Difference
1.00783
EVODEX.1-E1 - Reaction Operator E
[#6:1](-[#8:2]-[#6:3])(-[H:48])(-[H:49])-[H:50].[#6:28](-[#6@@:27]-[#6@:37](-[#8:38])(-[H:66])-[#6@:39](-[#6@:25])(-[#8:40])-[H:68])-[#16:29]-[#6:30]>>[#6:1](-[#16:29](-[#6:28]-[#6@@:27]-[#6@:37](-[#6@:39](-[#6@:25])(-[#8:40])-[H:68])(-[#8:38])-[H:66])-[#6:30])(-[H:48])(-[H:49])-[H:50].[#8:2](-[#6:3])-[H]
EVODEX.1-C256 - Reaction Operator C
[#6:1]-[#8:2].([#16:29].[#6@:37]-[#6@:39])>>([#6:1]-[#16:29].[#6@@:39]-[#6@@:37]).[H]-[#8:2]
EVODEX.1-N275 - Reaction Operator N
[#6:1](-[#8:2]-[#6:3])(-[H:48])(-[H:49])-[H:50].[#6:28](-[#6@@:27]-[#6@:37](-[#8:38])(-[H:66])-[#6@:39](-[#6@:25])(-[#8:40])-[H:68])-[#16:29]-[#6:30]>>[#6:1](-[#16:29](-[#6:28]-[#6@@:27]-[#6@:37](-[#6@:39](-[#6@:25])(-[#8:40])-[H:68])(-[#8:38])-[H:66])-[#6:30])(-[H:48])(-[H:49])-[H:50].[H]-[#8:2]-[#6:3]
EVODEX.1-Em400 - Reaction Operator Em
[#6:1]-[#8:2]-[#6:3].[#6:28]-[#16:29]-[#6:30]>>[#6:1]-[#16:29](-[#6:28])-[#6:30].[H]-[#8:2]-[#6:3]
EVODEX.1-Nm360 - Reaction Operator Nm
[#6:1]-[#8:2]-[#6:3].[#6:28]-[#16:29]-[#6:30]>>[#6:1]-[#16:29](-[#6:28])-[#6:30].[H]-[#8:2]-[#6:3]
Source Full Reactions
EVODEX.1-R1253
[C:1]([O:2][C:3]1:[C:4]([H:51]):[C:5]([H:52]):[C:6]([C:7]([C:8]2([H:53])[C:9]3:[C:10]([H:54]):[C:11]([O:12][C:13]([H:55])([H:56])[H:57]):[C:14]([O:15][H:58]):[C:16]([H:59]):[C:17]:3[C:18]([H:60])([H:61])[C:19]([H:62])([H:63])[N:20]2[C:21]([H:64])([H:65])[H:66])([H:67])[H:68]):[C:22]([H:69]):[C:23]:1[O:24][H:70])([H:71])([H:72])[H:73].[HH].[N:25]([C:26]1:[N:27]:[C:28]([H:74]):[N:29]:[C:30]2:[C:31]:1:[N:32]:[C:33]([H:75]):[N:34]:2[C@:35]1([H:76])[O:36][C@@:37]([C:38]([S:39][C:40]([C:41]([C@:42]([N:43]([H:77])[H:78])([C:44](=[O:45])[O:46][H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])([H:87])[C@:47]([O:48][H:88])([H:89])[C@:49]1([O:50][H:90])[H:91])([H:92])[H:93]>>[C:1]([S+:39]([C:38]([C@@:37]1([H:87])[O:36][C@:35]([N:34]2:[C:30]3:[N:29]:[C:28]([H:74]):[N:27]:[C:26]([N:25]([H:92])[H:93]):[C:31]:3:[N:32]:[C:33]:2[H:75])([H:76])[C@@:49]([O:50][H:90])([H:91])[C@@:47]1([O:48][H:88])[H:89])([H:85])[H:86])[C:40]([C:41]([C@:42]([N:43]([H:77])[H:78])([C:44](=[O:45])[O:46][H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:71])([H:72])[H:73].[H][O:2][C:3]1:[C:4]([H:51]):[C:5]([H:52]):[C:6]([C:7]([C:8]2([H:53])[C:9]3:[C:10]([H:54]):[C:11]([O:12][C:13]([H:55])([H:56])[H:57]):[C:14]([O:15][H:58]):[C:16]([H:59]):[C:17]:3[C:18]([H:60])([H:61])[C:19]([H:62])([H:63])[N:20]2[C:21]([H:64])([H:65])[H:66])([H:67])[H:68]):[C:22]([H:69]):[C:23]:1[O:24][H:70]