SMIRKS
[H][C:4](=[C:2]([C:1]([H:106])([H:107])[H:108])[C:3]([H:59])([H:60])[H:61])[C:5]([C:6]([C@@:7]([C:8]([H:62])([H:63])[H:64])([C@@:9]1([H:65])[C:10]([H:66])([H:67])[C:11]([H:68])([H:69])[C@@:12]2([C:13]([H:70])([H:71])[H:72])[C@:14]3([H:73])[C:15]([H:74])([H:75])[C:16]([H:76])([H:77])[C@:17]4([H:78])[C:18]([C:19]([H:79])([H:80])[H:81])([C:20]([H:82])([H:83])[H:84])[C@:21]([O:22][H:85])([H:86])[C:23]([H:87])([H:88])[C:24]([H:89])([H:90])[C@@:25]45[C:26]([H:91])([H:92])[C@@:27]35[C:28]([H:93])([H:94])[C:29]([H:95])([H:96])[C@:30]12[C:31]([H:97])([H:98])[H:99])[H:100])([H:101])[H:102])([H:103])[H:104].[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:32]([H])([H:129])[H:130]>>[H][C:2]([C:1]([H:106])([H:107])[H:108])([C:3]([H:59])([H:60])[H:61])[C:4]([C:5]([C:6]([C@@:7]([C:8]([H:62])([H:63])[H:64])([C@@:9]1([H:65])[C:10]([H:66])([H:67])[C:11]([H:68])([H:69])[C@@:12]2([C:13]([H:70])([H:71])[H:72])[C@:14]3([H:73])[C:15]([H:74])([H:75])[C:16]([H:76])([H:77])[C@:17]4([H:78])[C:18]([C:19]([H:79])([H:80])[H:81])([C:20]([H:82])([H:83])[H:84])[C@:21]([O:22][H:85])([H:86])[C:23]([H:87])([H:88])[C:24]([H:89])([H:90])[C@@:25]45[C:26]([H:91])([H:92])[C@@:27]35[C:28]([H:93])([H:94])[C:29]([H:95])([H:96])[C@:30]12[C:31]([H:97])([H:98])[H:99])[H:100])([H:101])[H:102])([H:103])[H:104])=[C:32]([H:129])[H:130]
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-R1308
[H][C:4](=[C:2]([C:1]([H:106])([H:107])[H:108])[C:3]([H:59])([H:60])[H:61])[C:5]([C:6]([C@@:7]([C:8]([H:62])([H:63])[H:64])([C@@:9]1([H:65])[C:10]([H:66])([H:67])[C:11]([H:68])([H:69])[C@@:12]2([C:13]([H:70])([H:71])[H:72])[C@:14]3([H:73])[C:15]([H:74])([H:75])[C:16]([H:76])([H:77])[C@:17]4([H:78])[C:18]([C:19]([H:79])([H:80])[H:81])([C:20]([H:82])([H:83])[H:84])[C@:21]([O:22][H:85])([H:86])[C:23]([H:87])([H:88])[C:24]([H:89])([H:90])[C@@:25]45[C:26]([H:91])([H:92])[C@@:27]35[C:28]([H:93])([H:94])[C:29]([H:95])([H:96])[C@:30]12[C:31]([H:97])([H:98])[H:99])[H:100])([H:101])[H:102])([H:103])[H:104].[H][C:32]([S+:33]([C:34]([C:35]([C@:36]([N:37]([H:109])[H:110])([C:38](=[O:39])[O:40][H:111])[H:112])([H:113])[H:114])([H:115])[H:116])[C:41]([C@@:42]1([H:117])[O:43][C@:44]([N:45]2:[C:46]([H:118]):[N:47]:[C:48]3:[C:49]([N:50]([H:119])[H:120]):[N:51]:[C:52]([H:121]):[N:53]:[C:54]:2:3)([H:122])[C@@:55]([O:56][H:123])([H:124])[C@@:57]1([O:58][H:125])[H:126])([H:127])[H:128])([H:129])[H:130]>>[H][C:2]([C:1]([H:106])([H:107])[H:108])([C:3]([H:59])([H:60])[H:61])[C:4]([C:5]([C:6]([C@@:7]([C:8]([H:62])([H:63])[H:64])([C@@:9]1([H:65])[C:10]([H:66])([H:67])[C:11]([H:68])([H:69])[C@@:12]2([C:13]([H:70])([H:71])[H:72])[C@:14]3([H:73])[C:15]([H:74])([H:75])[C:16]([H:76])([H:77])[C@:17]4([H:78])[C:18]([C:19]([H:79])([H:80])[H:81])([C:20]([H:82])([H:83])[H:84])[C@:21]([O:22][H:85])([H:86])[C:23]([H:87])([H:88])[C:24]([H:89])([H:90])[C@@:25]45[C:26]([H:91])([H:92])[C@@:27]35[C:28]([H:93])([H:94])[C:29]([H:95])([H:96])[C@:30]12[C:31]([H:97])([H:98])[H:99])[H:100])([H:101])[H:102])([H:103])[H:104])=[C:32]([H:129])[H:130].[HH].[S:33]([C:34]([C:35]([C@:36]([N:37]([H:109])[H:110])([C:38](=[O:39])[O:40][H:111])[H:112])([H:113])[H:114])([H:115])[H:116])[C:41]([C@@:42]1([H:117])[O:43][C@:44]([N:45]2:[C:46]([H:118]):[N:47]:[C:48]3:[C:49]([N:50]([H:119])[H:120]):[N:51]:[C:52]([H:121]):[N:53]:[C:54]:2:3)([H:122])[C@@:55]([O:56][H:123])([H:124])[C@@:57]1([O:58][H:125])[H:126])([H:127])[H:128]