SMIRKS
[H][O:19][C:16]([C:15]([C:14]([C:13]([C:11](=[C:10]([C:9](=[C:8]([C:6](=[C:5]([C:4](=[C:3]([C:2]([C:1]([H:129])([H:130])[H:131])=[C:20]([C:21](=[C:22]([C:23](=[C:24]([C:25]([H:95])([H:96])[H:97])[C:26](=[C:27]([C:28](=[C:29]([C:30]([H:98])([H:99])[H:100])[C:31]([C:32]([C:33](=[C:34]([C:35]([H:101])([H:102])[H:103])[C:36]([C:37]([C:38]([C:39]([C:40]([H:104])([H:105])[H:106])([C:41]([H:107])([H:108])[H:109])[O:42][H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])[H:117])([H:118])[H:119])([H:120])[H:121])[H:122])[H:123])[H:124])[H:125])[H:126])[H:127])[H:128])[H:94])[H:93])[H:92])[C:7]([H:70])([H:71])[H:72])[H:91])[H:90])[H:89])[C:12]([H:73])([H:74])[H:75])([H:87])[H:88])([H:85])[H:86])([H:83])[H:84])([C:17]([H:76])([H:77])[H:78])[C:18]([H:79])([H:80])[H:81].[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:43]([H:152])([H:153])[H:154]>>[C:1]([C:2]([C:3](=[C:4]([C:5](=[C:6]([C:7]([H:70])([H:71])[H:72])[C:8](=[C:9]([C:10](=[C:11]([C:12]([H:73])([H:74])[H:75])[C:13]([C:14]([C:15]([C:16]([C:17]([H:76])([H:77])[H:78])([C:18]([H:79])([H:80])[H:81])[O:19][C:43]([H:152])([H:153])[H:154])([H:83])[H:84])([H:85])[H:86])([H:87])[H:88])[H:89])[H:90])[H:91])[H:92])[H:93])[H:94])=[C:20]([C:21](=[C:22]([C:23](=[C:24]([C:25]([H:95])([H:96])[H:97])[C:26](=[C:27]([C:28](=[C:29]([C:30]([H:98])([H:99])[H:100])[C:31]([C:32]([C:33](=[C:34]([C:35]([H:101])([H:102])[H:103])[C:36]([C:37]([C:38]([C:39]([C:40]([H:104])([H:105])[H:106])([C:41]([H:107])([H:108])[H:109])[O:42][H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])[H:117])([H:118])[H:119])([H:120])[H:121])[H:122])[H:123])[H:124])[H:125])[H:126])[H:127])[H:128])([H:129])([H:130])[H:131]
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-R1404
[H][O:19][C:16]([C:15]([C:14]([C:13]([C:11](=[C:10]([C:9](=[C:8]([C:6](=[C:5]([C:4](=[C:3]([C:2]([C:1]([H:129])([H:130])[H:131])=[C:20]([C:21](=[C:22]([C:23](=[C:24]([C:25]([H:95])([H:96])[H:97])[C:26](=[C:27]([C:28](=[C:29]([C:30]([H:98])([H:99])[H:100])[C:31]([C:32]([C:33](=[C:34]([C:35]([H:101])([H:102])[H:103])[C:36]([C:37]([C:38]([C:39]([C:40]([H:104])([H:105])[H:106])([C:41]([H:107])([H:108])[H:109])[O:42][H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])[H:117])([H:118])[H:119])([H:120])[H:121])[H:122])[H:123])[H:124])[H:125])[H:126])[H:127])[H:128])[H:94])[H:93])[H:92])[C:7]([H:70])([H:71])[H:72])[H:91])[H:90])[H:89])[C:12]([H:73])([H:74])[H:75])([H:87])[H:88])([H:85])[H:86])([H:83])[H:84])([C:17]([H:76])([H:77])[H:78])[C:18]([H:79])([H:80])[H:81].[C:43]([S+:44]([C:45]([C:46]([C@:47]([N:48]([H:132])[H:133])([C:49](=[O:50])[O:51][H:134])[H:135])([H:136])[H:137])([H:138])[H:139])[C:52]([C@@:53]1([H:140])[O:54][C@:55]([N:56]2:[C:57]([H:141]):[N:58]:[C:59]3:[C:60]([N:61]([H:142])[H:143]):[N:62]:[C:63]([H:144]):[N:64]:[C:65]:2:3)([H:145])[C@@:66]([O:67][H:146])([H:147])[C@@:68]1([O:69][H:148])[H:149])([H:150])[H:151])([H:152])([H:153])[H:154]>>[C:1]([C:2]([C:3](=[C:4]([C:5](=[C:6]([C:7]([H:70])([H:71])[H:72])[C:8](=[C:9]([C:10](=[C:11]([C:12]([H:73])([H:74])[H:75])[C:13]([C:14]([C:15]([C:16]([C:17]([H:76])([H:77])[H:78])([C:18]([H:79])([H:80])[H:81])[O:19][C:43]([H:152])([H:153])[H:154])([H:83])[H:84])([H:85])[H:86])([H:87])[H:88])[H:89])[H:90])[H:91])[H:92])[H:93])[H:94])=[C:20]([C:21](=[C:22]([C:23](=[C:24]([C:25]([H:95])([H:96])[H:97])[C:26](=[C:27]([C:28](=[C:29]([C:30]([H:98])([H:99])[H:100])[C:31]([C:32]([C:33](=[C:34]([C:35]([H:101])([H:102])[H:103])[C:36]([C:37]([C:38]([C:39]([C:40]([H:104])([H:105])[H:106])([C:41]([H:107])([H:108])[H:109])[O:42][H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])[H:117])([H:118])[H:119])([H:120])[H:121])[H:122])[H:123])[H:124])[H:125])[H:126])[H:127])[H:128])([H:129])([H:130])[H:131].[HH].[S:44]([C:45]([C:46]([C@:47]([N:48]([H:132])[H:133])([C:49](=[O:50])[O:51][H:134])[H:135])([H:136])[H:137])([H:138])[H:139])[C:52]([C@@:53]1([H:140])[O:54][C@:55]([N:56]2:[C:57]([H:141]):[N:58]:[C:59]3:[C:60]([N:61]([H:142])[H:143]):[N:62]:[C:63]([H:144]):[N:64]:[C:65]:2:3)([H:145])[C@@:66]([O:67][H:146])([H:147])[C@@:68]1([O:69][H:148])[H:149])([H:150])[H:151]