SMIRKS
[H][C:3](=[C:2]([C:1]([H:103])([H:104])[H:105])[C:30]([F:31])([F:32])[H:102])[C:4]([C:5]([C@@:6]([C:7]([H:60])([H:61])[H:62])([C@@:8]1([H:63])[C:9]([H:64])([H:65])[C:10]([H:66])([H:67])[C@@:11]2([H:68])[C@:12]3([H:69])[C:13]([H:70])([H:71])[C:14]([H:72])([H:73])[C@@:15]4([H:74])[C:16]([C:17]([H:75])([H:76])[H:77])([C:18]([H:78])([H:79])[H:80])[C@:19]([O:20][H:81])([H:82])[C:21]([H:83])([H:84])[C:22]([H:85])([H:86])[C@@:23]45[C:24]([H:87])([H:88])[C@@:25]35[C:26]([H:89])([H:90])[C:27]([H:91])([H:92])[C@:28]12[C:29]([H:93])([H:94])[H:95])[H:96])([H:97])[H:98])([H:99])[H:100].[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:126])[H:127]>>[H][C:2]([C:1]([H:103])([H:104])[H:105])([C:3]([C:4]([C:5]([C@@:6]([C:7]([H:60])([H:61])[H:62])([C@@:8]1([H:63])[C:9]([H:64])([H:65])[C:10]([H:66])([H:67])[C@@:11]2([H:68])[C@:12]3([H:69])[C:13]([H:70])([H:71])[C:14]([H:72])([H:73])[C@@:15]4([H:74])[C:16]([C:17]([H:75])([H:76])[H:77])([C:18]([H:78])([H:79])[H:80])[C@:19]([O:20][H:81])([H:82])[C:21]([H:83])([H:84])[C:22]([H:85])([H:86])[C@@:23]45[C:24]([H:87])([H:88])[C@@:25]35[C:26]([H:89])([H:90])[C:27]([H:91])([H:92])[C@:28]12[C:29]([H:93])([H:94])[H:95])[H:96])([H:97])[H:98])([H:99])[H:100])=[C:33]([H:126])[H:127])[C:30]([F:31])([F:32])[H:102]
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-R1318
[H][C:3](=[C:2]([C:1]([H:103])([H:104])[H:105])[C:30]([F:31])([F:32])[H:102])[C:4]([C:5]([C@@:6]([C:7]([H:60])([H:61])[H:62])([C@@:8]1([H:63])[C:9]([H:64])([H:65])[C:10]([H:66])([H:67])[C@@:11]2([H:68])[C@:12]3([H:69])[C:13]([H:70])([H:71])[C:14]([H:72])([H:73])[C@@:15]4([H:74])[C:16]([C:17]([H:75])([H:76])[H:77])([C:18]([H:78])([H:79])[H:80])[C@:19]([O:20][H:81])([H:82])[C:21]([H:83])([H:84])[C:22]([H:85])([H:86])[C@@:23]45[C:24]([H:87])([H:88])[C@@:25]35[C:26]([H:89])([H:90])[C:27]([H:91])([H:92])[C@:28]12[C:29]([H:93])([H:94])[H:95])[H:96])([H:97])[H:98])([H:99])[H:100].[H][C:33]([S+:34]([C:35]([C:36]([C@:37]([N:38]([H:106])[H:107])([C:39](=[O:40])[O:41][H:108])[H:109])([H:110])[H:111])([H:112])[H:113])[C:42]([C@@:43]1([H:114])[O:44][C@:45]([N:46]2:[C:47]([H:115]):[N:48]:[C:49]3:[C:50]([N:51]([H:116])[H:117]):[N:52]:[C:53]([H:118]):[N:54]:[C:55]:2:3)([H:119])[C@@:56]([O:57][H:120])([H:121])[C@@:58]1([O:59][H:122])[H:123])([H:124])[H:125])([H:126])[H:127]>>[H][C:2]([C:1]([H:103])([H:104])[H:105])([C:3]([C:4]([C:5]([C@@:6]([C:7]([H:60])([H:61])[H:62])([C@@:8]1([H:63])[C:9]([H:64])([H:65])[C:10]([H:66])([H:67])[C@@:11]2([H:68])[C@:12]3([H:69])[C:13]([H:70])([H:71])[C:14]([H:72])([H:73])[C@@:15]4([H:74])[C:16]([C:17]([H:75])([H:76])[H:77])([C:18]([H:78])([H:79])[H:80])[C@:19]([O:20][H:81])([H:82])[C:21]([H:83])([H:84])[C:22]([H:85])([H:86])[C@@:23]45[C:24]([H:87])([H:88])[C@@:25]35[C:26]([H:89])([H:90])[C:27]([H:91])([H:92])[C@:28]12[C:29]([H:93])([H:94])[H:95])[H:96])([H:97])[H:98])([H:99])[H:100])=[C:33]([H:126])[H:127])[C:30]([F:31])([F:32])[H:102].[HH].[S:34]([C:35]([C:36]([C@:37]([N:38]([H:106])[H:107])([C:39](=[O:40])[O:41][H:108])[H:109])([H:110])[H:111])([H:112])[H:113])[C:42]([C@@:43]1([H:114])[O:44][C@:45]([N:46]2:[C:47]([H:115]):[N:48]:[C:49]3:[C:50]([N:51]([H:116])[H:117]):[N:52]:[C:53]([H:118]):[N:54]:[C:55]:2:3)([H:119])[C@@:56]([O:57][H:120])([H:121])[C@@:58]1([O:59][H:122])[H:123])([H:124])[H:125]