SMIRKS
[H][O:38][C:36]([C@:18]([C:17]([S:16][C:15]([C:14](=[C:12]([C:11]([C:10]([C:9](=[C:7]([C:6]([C:5]([C:4](=[C:2]([C:1]([H:104])([H:105])[H:106])[C:3]([H:66])([H:67])[H:68])[H:103])([H:101])[H:102])([H:99])[H:100])[C:8]([H:69])([H:70])[H:71])[H:98])([H:96])[H:97])([H:94])[H:95])[C:13]([H:72])([H:73])[H:74])[H:93])([H:91])[H:92])([H:89])[H:90])([N:19]([C:20](=[O:21])[C:22]([N:23]([C:24](=[O:25])[C:26]([N:27]([C:28](=[O:29])[C:30]1:[C:31]([H:75]):[C:32]([H:76]):[C:33]([H:77]):[C:34]([H:78]):[C:35]:1[H:79])[H:80])([H:81])[H:82])[H:83])([H:84])[H:85])[H:86])[H:88])=[O:37].[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:39]([H:127])([H:128])[H:129]>>[C:1]([C:2]([C:3]([H:66])([H:67])[H:68])=[C:4]([C:5]([C:6]([C:7]([C:8]([H:69])([H:70])[H:71])=[C:9]([C:10]([C:11]([C:12]([C:13]([H:72])([H:73])[H:74])=[C:14]([C:15]([S:16][C:17]([C@:18]([N:19]([C:20](=[O:21])[C:22]([N:23]([C:24](=[O:25])[C:26]([N:27]([C:28](=[O:29])[C:30]1:[C:31]([H:75]):[C:32]([H:76]):[C:33]([H:77]):[C:34]([H:78]):[C:35]:1[H:79])[H:80])([H:81])[H:82])[H:83])([H:84])[H:85])[H:86])([C:36](=[O:37])[O:38][C:39]([H:127])([H:128])[H:129])[H:88])([H:89])[H:90])([H:91])[H:92])[H:93])([H:94])[H:95])([H:96])[H:97])[H:98])([H:99])[H:100])([H:101])[H:102])[H:103])([H:104])([H:105])[H:106]
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-E1050 - Reaction Operator E
[#6:21]-[#8:22]-[H].[#6:27](-[#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:98])(-[H:99])-[H:100]>>[#6:21]-[#8:22]-[#6:27](-[H:98])(-[H:99])-[H:100]
EVODEX.1-C254 - Reaction Operator C
[H]-[#8:12].[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])-[#6:23]>>[#8:12]-[#6:23]
EVODEX.1-N270 - Reaction Operator N
[H]-[#8:12]-[#6:11].[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])-[#6:23](-[H:82])(-[H:83])-[H:84]>>[#6:11]-[#8:12]-[#6:23](-[H:82])(-[H:83])-[H:84]
EVODEX.1-Em392 - Reaction Operator Em
[H]-[#8:12]-[#6:11].[#6]-[#16](-[#6])-[#6:23]>>[#6:11]-[#8:12]-[#6:23]
EVODEX.1-Nm352 - Reaction Operator Nm
[H]-[#8:12]-[#6:11].[#6]-[#16](-[#6])-[#6:23]>>[#6:11]-[#8:12]-[#6:23]
Source Full Reactions
EVODEX.1-R1180
[H][O:38][C:36]([C@:18]([C:17]([S:16][C:15]([C:14](=[C:12]([C:11]([C:10]([C:9](=[C:7]([C:6]([C:5]([C:4](=[C:2]([C:1]([H:104])([H:105])[H:106])[C:3]([H:66])([H:67])[H:68])[H:103])([H:101])[H:102])([H:99])[H:100])[C:8]([H:69])([H:70])[H:71])[H:98])([H:96])[H:97])([H:94])[H:95])[C:13]([H:72])([H:73])[H:74])[H:93])([H:91])[H:92])([H:89])[H:90])([N:19]([C:20](=[O:21])[C:22]([N:23]([C:24](=[O:25])[C:26]([N:27]([C:28](=[O:29])[C:30]1:[C:31]([H:75]):[C:32]([H:76]):[C:33]([H:77]):[C:34]([H:78]):[C:35]:1[H:79])[H:80])([H:81])[H:82])[H:83])([H:84])[H:85])[H:86])[H:88])=[O:37].[C:39]([S+:40]([C:41]([C:42]([C@:43]([N:44]([H:107])[H:108])([C:45](=[O:46])[O:47][H:109])[H:110])([H:111])[H:112])([H:113])[H:114])[C:48]([C@@:49]1([H:115])[O:50][C@:51]([N:52]2:[C:53]([H:116]):[N:54]:[C:55]3:[C:56]([N:57]([H:117])[H:118]):[N:58]:[C:59]([H:119]):[N:60]:[C:61]:2:3)([H:120])[C@@:62]([O:63][H:121])([H:122])[C@@:64]1([O:65][H:123])[H:124])([H:125])[H:126])([H:127])([H:128])[H:129]>>[C:1]([C:2]([C:3]([H:66])([H:67])[H:68])=[C:4]([C:5]([C:6]([C:7]([C:8]([H:69])([H:70])[H:71])=[C:9]([C:10]([C:11]([C:12]([C:13]([H:72])([H:73])[H:74])=[C:14]([C:15]([S:16][C:17]([C@:18]([N:19]([C:20](=[O:21])[C:22]([N:23]([C:24](=[O:25])[C:26]([N:27]([C:28](=[O:29])[C:30]1:[C:31]([H:75]):[C:32]([H:76]):[C:33]([H:77]):[C:34]([H:78]):[C:35]:1[H:79])[H:80])([H:81])[H:82])[H:83])([H:84])[H:85])[H:86])([C:36](=[O:37])[O:38][C:39]([H:127])([H:128])[H:129])[H:88])([H:89])[H:90])([H:91])[H:92])[H:93])([H:94])[H:95])([H:96])[H:97])[H:98])([H:99])[H:100])([H:101])[H:102])[H:103])([H:104])([H:105])[H:106].[HH].[S:40]([C:41]([C:42]([C@:43]([N:44]([H:107])[H:108])([C:45](=[O:46])[O:47][H:109])[H:110])([H:111])[H:112])([H:113])[H:114])[C:48]([C@@:49]1([H:115])[O:50][C@:51]([N:52]2:[C:53]([H:116]):[N:54]:[C:55]3:[C:56]([N:57]([H:117])[H:118]):[N:58]:[C:59]([H:119]):[N:60]:[C:61]:2:3)([H:120])[C@@:62]([O:63][H:121])([H:122])[C@@:64]1([O:65][H:123])[H:124])([H:125])[H:126]