SMIRKS
[H][C:5](=[C:3]([C:2]([C:1]([H:109])([H:110])[H:111])([H:107])[H:108])[C:4]([H:60])([H:61])[H:62])[C:6]([C:7]([C@@:8]([C:9]([H:63])([H:64])[H:65])([C@@:10]1([H:66])[C:11]([H:67])([H:68])[C:12]([H:69])([H:70])[C@@:13]2([C:14]([H:71])([H:72])[H:73])[C@:15]3([H:74])[C:16]([H:75])([H:76])[C:17]([H:77])([H:78])[C@@:18]4([H:79])[C:19]([C:20]([H:80])([H:81])[H:82])([C:21]([H:83])([H:84])[H:85])[C@:22]([O:23][H:86])([H:87])[C:24]([H:88])([H:89])[C:25]([H:90])([H:91])[C@@:26]45[C:27]([H:92])([H:93])[C@@:28]35[C:29]([H:94])([H:95])[C:30]([H:96])([H:97])[C@:31]12[C:32]([H:98])([H:99])[H:100])[H:101])([H:102])[H:103])([H:104])[H:105].[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:33]([H])([H:132])[H:133]>>[H][C:3]([C:2]([C:1]([H:109])([H:110])[H:111])([H:107])[H:108])([C:4]([H:60])([H:61])[H:62])[C:5]([C:6]([C:7]([C@@:8]([C:9]([H:63])([H:64])[H:65])([C@@:10]1([H:66])[C:11]([H:67])([H:68])[C:12]([H:69])([H:70])[C@@:13]2([C:14]([H:71])([H:72])[H:73])[C@:15]3([H:74])[C:16]([H:75])([H:76])[C:17]([H:77])([H:78])[C@@:18]4([H:79])[C:19]([C:20]([H:80])([H:81])[H:82])([C:21]([H:83])([H:84])[H:85])[C@:22]([O:23][H:86])([H:87])[C:24]([H:88])([H:89])[C:25]([H:90])([H:91])[C@@:26]45[C:27]([H:92])([H:93])[C@@:28]35[C:29]([H:94])([H:95])[C:30]([H:96])([H:97])[C@:31]12[C:32]([H:98])([H:99])[H:100])[H:101])([H:102])[H:103])([H:104])[H:105])=[C:33]([H:132])[H:133]
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-R1319
[H][C:5](=[C:3]([C:2]([C:1]([H:109])([H:110])[H:111])([H:107])[H:108])[C:4]([H:60])([H:61])[H:62])[C:6]([C:7]([C@@:8]([C:9]([H:63])([H:64])[H:65])([C@@:10]1([H:66])[C:11]([H:67])([H:68])[C:12]([H:69])([H:70])[C@@:13]2([C:14]([H:71])([H:72])[H:73])[C@:15]3([H:74])[C:16]([H:75])([H:76])[C:17]([H:77])([H:78])[C@@:18]4([H:79])[C:19]([C:20]([H:80])([H:81])[H:82])([C:21]([H:83])([H:84])[H:85])[C@:22]([O:23][H:86])([H:87])[C:24]([H:88])([H:89])[C:25]([H:90])([H:91])[C@@:26]45[C:27]([H:92])([H:93])[C@@:28]35[C:29]([H:94])([H:95])[C:30]([H:96])([H:97])[C@:31]12[C:32]([H:98])([H:99])[H:100])[H:101])([H:102])[H:103])([H:104])[H:105].[H][C:33]([S+:34]([C:35]([C:36]([C@:37]([N:38]([H:112])[H:113])([C:39](=[O:40])[O:41][H:114])[H:115])([H:116])[H:117])([H:118])[H:119])[C:42]([C@@:43]1([H:120])[O:44][C@:45]([N:46]2:[C:47]([H:121]):[N:48]:[C:49]3:[C:50]([N:51]([H:122])[H:123]):[N:52]:[C:53]([H:124]):[N:54]:[C:55]:2:3)([H:125])[C@@:56]([O:57][H:126])([H:127])[C@@:58]1([O:59][H:128])[H:129])([H:130])[H:131])([H:132])[H:133]>>[H][C:3]([C:2]([C:1]([H:109])([H:110])[H:111])([H:107])[H:108])([C:4]([H:60])([H:61])[H:62])[C:5]([C:6]([C:7]([C@@:8]([C:9]([H:63])([H:64])[H:65])([C@@:10]1([H:66])[C:11]([H:67])([H:68])[C:12]([H:69])([H:70])[C@@:13]2([C:14]([H:71])([H:72])[H:73])[C@:15]3([H:74])[C:16]([H:75])([H:76])[C:17]([H:77])([H:78])[C@@:18]4([H:79])[C:19]([C:20]([H:80])([H:81])[H:82])([C:21]([H:83])([H:84])[H:85])[C@:22]([O:23][H:86])([H:87])[C:24]([H:88])([H:89])[C:25]([H:90])([H:91])[C@@:26]45[C:27]([H:92])([H:93])[C@@:28]35[C:29]([H:94])([H:95])[C:30]([H:96])([H:97])[C@:31]12[C:32]([H:98])([H:99])[H:100])[H:101])([H:102])[H:103])([H:104])[H:105])=[C:33]([H:132])[H:133].[HH].[S:34]([C:35]([C:36]([C@:37]([N:38]([H:112])[H:113])([C:39](=[O:40])[O:41][H:114])[H:115])([H:116])[H:117])([H:118])[H:119])[C:42]([C@@:43]1([H:120])[O:44][C@:45]([N:46]2:[C:47]([H:121]):[N:48]:[C:49]3:[C:50]([N:51]([H:122])[H:123]):[N:52]:[C:53]([H:124]):[N:54]:[C:55]:2:3)([H:125])[C@@:56]([O:57][H:126])([H:127])[C@@:58]1([O:59][H:128])[H:129])([H:130])[H:131]