SMIRKS
[H][C:4](=[C:2]([C:1]([H:97])([H:98])[H:99])[C:3]([H:56])([H:57])[H:58])[C:5]([C:6]([C@@:7]([C:8]([H:59])([H:60])[H:61])([C@@:9]1([H:62])[C:10]([H:63])([H:64])[C:11]([H:65])([H:66])[C@@:12]2([H:67])[C@:13]3([H:68])[C:14]([H:69])([H:70])[C:15]([H:71])=[C:16]4[C:17]([H:72])([H:73])[C@:18]([O:19][H:74])([H:75])[C:20]([H:76])([H:77])[C:21]([H:78])([H:79])[C@:22]4([C:23]([H:80])([H:81])[H:82])[C@@:24]3([H:83])[C:25]([H:84])([H:85])[C:26]([H:86])([H:87])[C@:27]12[C:28]([H:88])([H:89])[H:90])[H:91])([H:92])[H:93])([H:94])[H:95].[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])[S+](C([H])([H])[C@@]1([H])O[C@@]([H])(N2:C([H]):N:C3:C(N([H])[H]):N:C([H]):N:C:3:2)[C@]([H])(O[H])[C@]1([H])O[H])[C:29]([H])([H:120])[H:121]>>[H][C:2]([C:1]([H:97])([H:98])[H:99])([C:3]([H:56])([H:57])[H:58])[C:4]([C:5]([C:6]([C@@:7]([C:8]([H:59])([H:60])[H:61])([C@@:9]1([H:62])[C:10]([H:63])([H:64])[C:11]([H:65])([H:66])[C@@:12]2([H:67])[C@:13]3([H:68])[C:14]([H:69])([H:70])[C:15]([H:71])=[C:16]4[C:17]([H:72])([H:73])[C@:18]([O:19][H:74])([H:75])[C:20]([H:76])([H:77])[C:21]([H:78])([H:79])[C@:22]4([C:23]([H:80])([H:81])[H:82])[C@@:24]3([H:83])[C:25]([H:84])([H:85])[C:26]([H:86])([H:87])[C@:27]12[C:28]([H:88])([H:89])[H:90])[H:91])([H:92])[H:93])([H:94])[H:95])=[C:29]([H:120])[H:121]
Derived Operators
EVODEX.1-F289 - Elemental Balance
| O | -5 |
| C | -14 |
| S | -1 |
| N | -6 |
| H | -21 |
EVODEX.1-M38 - Mass Difference
-385.12963
EVODEX.1-E1054 - Reaction Operator E
[#6:1]-[#6:2](-[#6:3])=[#6:4](-[#6:5])-[H].[#6:32](-[#16](-[#6](-[#6](-[#6@](-[#7](-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])(-[H])-[H])(-[H])-[H])-[#6](-[#6@@]1(-[H])-[#8]-[#6@](-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[H])-[H])(-[H])-[H])(-[H:127])(-[H:128])-[H]>>[#6:1]-[#6:2](-[#6:3])(-[#6:4](-[#6:5])=[#6:32](-[H:127])-[H:128])-[H]
EVODEX.1-C257 - Reaction Operator C
[H]-[#6:4]=[#6:2].[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16](-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#6@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H])-[#6:32]-[H]>>[H]-[#6:2]-[#6:4]=[#6:32]
EVODEX.1-N276 - Reaction Operator N
[H]-[#6:4](=[#6:2](-[#6:1])-[#6:3])-[#6:5].[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16](-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#6@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H])-[#6:32](-[H])(-[H:127])-[H:128]>>[H]-[#6:2](-[#6:1])(-[#6:3])-[#6:4](-[#6:5])=[#6:32](-[H:127])-[H:128]
EVODEX.1-Em401 - Reaction Operator Em
[H]-[#6:4](=[#6:2](-[#6:1])-[#6:3])-[#6:5].[#6]-[#16](-[#6])-[#6:32]-[H]>>[H]-[#6:2](-[#6:1])(-[#6:3])-[#6:4](-[#6:5])=[#6:32]
EVODEX.1-Cm229 - Reaction Operator Cm
[H]-[#6:4]=[#6:2].[#16]-[#6:32]-[H]>>[H]-[#6:2]-[#6:4]=[#6:32]
EVODEX.1-Nm361 - Reaction Operator Nm
[H]-[#6:4](=[#6:2](-[#6:1])-[#6:3])-[#6:5].[#6]-[#16](-[#6])-[#6:32]-[H]>>[H]-[#6:2](-[#6:1])(-[#6:3])-[#6:4](-[#6:5])=[#6:32]
Source Full Reactions
EVODEX.1-R1325
[H][C:4](=[C:2]([C:1]([H:97])([H:98])[H:99])[C:3]([H:56])([H:57])[H:58])[C:5]([C:6]([C@@:7]([C:8]([H:59])([H:60])[H:61])([C@@:9]1([H:62])[C:10]([H:63])([H:64])[C:11]([H:65])([H:66])[C@@:12]2([H:67])[C@:13]3([H:68])[C:14]([H:69])([H:70])[C:15]([H:71])=[C:16]4[C:17]([H:72])([H:73])[C@:18]([O:19][H:74])([H:75])[C:20]([H:76])([H:77])[C:21]([H:78])([H:79])[C@:22]4([C:23]([H:80])([H:81])[H:82])[C@@:24]3([H:83])[C:25]([H:84])([H:85])[C:26]([H:86])([H:87])[C@:27]12[C:28]([H:88])([H:89])[H:90])[H:91])([H:92])[H:93])([H:94])[H:95].[H][C:29]([S+:30]([C:31]([C:32]([C@:33]([N:34]([H:100])[H:101])([C:35](=[O:36])[O:37][H:102])[H:103])([H:104])[H:105])([H:106])[H:107])[C:38]([C@@:39]1([H:108])[O:40][C@:41]([N:42]2:[C:43]([H:109]):[N:44]:[C:45]3:[C:46]([N:47]([H:110])[H:111]):[N:48]:[C:49]([H:112]):[N:50]:[C:51]:2:3)([H:113])[C@@:52]([O:53][H:114])([H:115])[C@@:54]1([O:55][H:116])[H:117])([H:118])[H:119])([H:120])[H:121]>>[H][C:2]([C:1]([H:97])([H:98])[H:99])([C:3]([H:56])([H:57])[H:58])[C:4]([C:5]([C:6]([C@@:7]([C:8]([H:59])([H:60])[H:61])([C@@:9]1([H:62])[C:10]([H:63])([H:64])[C:11]([H:65])([H:66])[C@@:12]2([H:67])[C@:13]3([H:68])[C:14]([H:69])([H:70])[C:15]([H:71])=[C:16]4[C:17]([H:72])([H:73])[C@:18]([O:19][H:74])([H:75])[C:20]([H:76])([H:77])[C:21]([H:78])([H:79])[C@:22]4([C:23]([H:80])([H:81])[H:82])[C@@:24]3([H:83])[C:25]([H:84])([H:85])[C:26]([H:86])([H:87])[C@:27]12[C:28]([H:88])([H:89])[H:90])[H:91])([H:92])[H:93])([H:94])[H:95])=[C:29]([H:120])[H:121].[HH].[S:30]([C:31]([C:32]([C@:33]([N:34]([H:100])[H:101])([C:35](=[O:36])[O:37][H:102])[H:103])([H:104])[H:105])([H:106])[H:107])[C:38]([C@@:39]1([H:108])[O:40][C@:41]([N:42]2:[C:43]([H:109]):[N:44]:[C:45]3:[C:46]([N:47]([H:110])[H:111]):[N:48]:[C:49]([H:112]):[N:50]:[C:51]:2:3)([H:113])[C@@:52]([O:53][H:114])([H:115])[C@@:54]1([O:55][H:116])[H:117])([H:118])[H:119]