SMIRKS
[H][C:4](=[C:2]([C:1]([H:104])([H:105])[H:106])[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=[C:15]([C:16]([H:73])([H:74])[C:17]([H:75])([H:76])[C@:18]12[C:19]([H:77])([H:78])[H:79])[C@@:20]1([C:21]([H:80])([H:81])[H:82])[C:22]([H:83])([H:84])[C:23]([H:85])([H:86])[C:24](=[O:25])[C:26]([C:27]([H:87])([H:88])[H:89])([C:28]([H:90])([H:91])[H:92])[C@:29]1([H:93])[C:30]([H:94])([H:95])[C:31]3([H:96])[H:97])[H:98])([H:99])[H:100])([H:101])[H:102].[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:127])[H:128]>>[H][C:2]([C:1]([H:104])([H:105])[H:106])([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=[C:15]([C:16]([H:73])([H:74])[C:17]([H:75])([H:76])[C@:18]12[C:19]([H:77])([H:78])[H:79])[C@@:20]1([C:21]([H:80])([H:81])[H:82])[C:22]([H:83])([H:84])[C:23]([H:85])([H:86])[C:24](=[O:25])[C:26]([C:27]([H:87])([H:88])[H:89])([C:28]([H:90])([H:91])[H:92])[C@:29]1([H:93])[C:30]([H:94])([H:95])[C:31]3([H:96])[H:97])[H:98])([H:99])[H:100])([H:101])[H:102])=[C:32]([H:127])[H:128]
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-R1636
[H][C:4](=[C:2]([C:1]([H:104])([H:105])[H:106])[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=[C:15]([C:16]([H:73])([H:74])[C:17]([H:75])([H:76])[C@:18]12[C:19]([H:77])([H:78])[H:79])[C@@:20]1([C:21]([H:80])([H:81])[H:82])[C:22]([H:83])([H:84])[C:23]([H:85])([H:86])[C:24](=[O:25])[C:26]([C:27]([H:87])([H:88])[H:89])([C:28]([H:90])([H:91])[H:92])[C@:29]1([H:93])[C:30]([H:94])([H:95])[C:31]3([H:96])[H:97])[H:98])([H:99])[H:100])([H:101])[H:102].[H][C:32]([S+:33]([C:34]([C:35]([C@:36]([N:37]([H:107])[H:108])([C:38](=[O:39])[O:40][H:109])[H:110])([H:111])[H:112])([H:113])[H:114])[C:41]([C@@:42]1([H:115])[O:43][C@:44]([N:45]2:[C:46]([H:116]):[N:47]:[C:48]3:[C:49]([N:50]([H:117])[H:118]):[N:51]:[C:52]([H:119]):[N:53]:[C:54]:2:3)([H:120])[C@@:55]([O:56][H:121])([H:122])[C@@:57]1([O:58][H:123])[H:124])([H:125])[H:126])([H:127])[H:128]>>[H][C:2]([C:1]([H:104])([H:105])[H:106])([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=[C:15]([C:16]([H:73])([H:74])[C:17]([H:75])([H:76])[C@:18]12[C:19]([H:77])([H:78])[H:79])[C@@:20]1([C:21]([H:80])([H:81])[H:82])[C:22]([H:83])([H:84])[C:23]([H:85])([H:86])[C:24](=[O:25])[C:26]([C:27]([H:87])([H:88])[H:89])([C:28]([H:90])([H:91])[H:92])[C@:29]1([H:93])[C:30]([H:94])([H:95])[C:31]3([H:96])[H:97])[H:98])([H:99])[H:100])([H:101])[H:102])=[C:32]([H:127])[H:128].[HH].[S:33]([C:34]([C:35]([C@:36]([N:37]([H:107])[H:108])([C:38](=[O:39])[O:40][H:109])[H:110])([H:111])[H:112])([H:113])[H:114])[C:41]([C@@:42]1([H:115])[O:43][C@:44]([N:45]2:[C:46]([H:116]):[N:47]:[C:48]3:[C:49]([N:50]([H:117])[H:118]):[N:51]:[C:52]([H:119]):[N:53]:[C:54]:2:3)([H:120])[C@@:55]([O:56][H:121])([H:122])[C@@:57]1([O:58][H:123])[H:124])([H:125])[H:126]