SMIRKS
[H]N=C(N([H])[H])N([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[C:20](=[O:21])[C@:22]([C:23]([O:24][H:108])([H:109])[H:110])([N:25]([C:26](=[O:27])[C@@:28]([N:29]([C:30](=[O:31])[C@:32]([C:33]([C:34]([N:35]([H:111])[H:112])=[O:36])([H:113])[H:114])([N:37]([C:38](=[O:39])[C@:40]1([H:115])[C:41]([H:116])([H:117])[C:42]([H:118])([H:119])[C:43]([H:120])([H:121])[N:44]1[C:45](=[O:46])[C@:47]1([H:122])[C:48]([H:123])([H:124])[C:49]([H:125])([H:126])[C:50]([H:127])([H:128])[N:51]1[H:129])[H:130])[H:131])[H:132])([C:52]([C:53]([H:133])([H:134])[H:135])([C:54]([H:136])([H:137])[H:138])[H:139])[H:140])[H:141])[H:142])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H].[H][O:95][H:197]>>[C:20](=[O:21])([C@:22]([C:23]([O:24][H:108])([H:109])[H:110])([N:25]([C:26](=[O:27])[C@@:28]([N:29]([C:30](=[O:31])[C@:32]([C:33]([C:34]([N:35]([H:111])[H:112])=[O:36])([H:113])[H:114])([N:37]([C:38](=[O:39])[C@:40]1([H:115])[C:41]([H:116])([H:117])[C:42]([H:118])([H:119])[C:43]([H:120])([H:121])[N:44]1[C:45](=[O:46])[C@:47]1([H:122])[C:48]([H:123])([H:124])[C:49]([H:125])([H:126])[C:50]([H:127])([H:128])[N:51]1[H:129])[H:130])[H:131])[H:132])([C:52]([C:53]([H:133])([H:134])[H:135])([C:54]([H:136])([H:137])[H:138])[H:139])[H:140])[H:141])[H:142])[O:95][H:197]
Derived Operators
EVODEX.1-F532 - Elemental Balance
| O | -9 |
| C | -35 |
| S | -2 |
| N | -13 |
| H | -67 |
EVODEX.1-M504 - Mass Difference
-877.4632099999999
EVODEX.1-E1351 - Reaction Operator E
[#6](-[#16]-[#6](-[#6](-[#6@](-[#7](-[#6](=[#8])-[#6@](-[#6](-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6@](-[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[H])(-[H])-[H])(-[#7](-[#6:20](=[#8:21])-[#6:22])-[H])-[H])-[H])-[H])-[H])(-[#6](=[#8])-[#7](-[#6@](-[#6](=[#8])-[#7](-[#6@@](-[#6](-[#6](-[#16]-[#6](-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#7](-[#6@@](-[#6](-[#6](-[#6](-[#7](-[#6](=[#7]-[H])-[#7](-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#7](-[#6@@](-[#6](-[#6](-[#6](-[#7](-[#6](=[#7]-[H])-[#7](-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H])-[H])-[H])-[H])-[H])(-[#6@@](-[#6](-[H])(-[H])-[H])(-[#8]-[H])-[H])-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])(-[H])-[H].[#8:90](-[H:189])-[H]>>[#6:20](=[#8:21])(-[#6:22])-[#8:90]-[H:189]
EVODEX.1-C661 - Reaction Operator C
[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:20])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6](-[H])(-[H])-[H])-[#6@](-[H])(-[#8]-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7](-[H])-[#6](=[#7]-[H])-[#7](-[H])-[H].[H]-[#8:99]>>[#6:20]-[#8:99]
EVODEX.1-N818 - Reaction Operator N
[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:20](=[#8:21])-[#6@:22])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6](-[H])(-[H])-[H])-[#6@](-[H])(-[#8]-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7](-[H])-[#6](=[#7]-[H])-[#7](-[H])-[H].[H]-[#8:99]-[H:201]>>[#6:20](=[#8:21])(-[#6@:22])-[#8:99]-[H:201]
EVODEX.1-Em2 - Reaction Operator Em
[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]
EVODEX.1-Nm2 - Reaction Operator Nm
[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]
Source Full Reactions
EVODEX.1-R6055
[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([H:96])([H:97])[H:98])([N:11]([C:12](=[O:13])[C@:14]([C:15]([C:16]([C:17]([H:99])([H:100])[H:101])([C:18]([H:102])([H:103])[H:104])[H:105])([H:106])[H:107])([N:19]([C:20](=[O:21])[C@:22]([C:23]([O:24][H:108])([H:109])[H:110])([N:25]([C:26](=[O:27])[C@@:28]([N:29]([C:30](=[O:31])[C@:32]([C:33]([C:34]([N:35]([H:111])[H:112])=[O:36])([H:113])[H:114])([N:37]([C:38](=[O:39])[C@:40]1([H:115])[C:41]([H:116])([H:117])[C:42]([H:118])([H:119])[C:43]([H:120])([H:121])[N:44]1[C:45](=[O:46])[C@:47]1([H:122])[C:48]([H:123])([H:124])[C:49]([H:125])([H:126])[C:50]([H:127])([H:128])[N:51]1[H:129])[H:130])[H:131])[H:132])([C:52]([C:53]([H:133])([H:134])[H:135])([C:54]([H:136])([H:137])[H:138])[H:139])[H:140])[H:141])[H:142])[H:143])[H:144])[H:145])[H:146])[H:147])([C:55](=[O:56])[N:57]([C@:58]([C:59](=[O:60])[N:61]([C@@:62]([C:63]([C:64]([S:65][C:66]([H:148])([H:149])[H:150])([H:151])[H:152])([H:153])[H:154])([C:67](=[O:68])[N:69]([C@@:70]([C:71]([C:72]([C:73]([N:74]([C:75](=[N:76][H:155])[N:77]([H:156])[H:157])[H:158])([H:159])[H:160])([H:161])[H:162])([H:163])[H:164])([C:78](=[O:79])[N:80]([C@@:81]([C:82]([C:83]([C:84]([N:85]([C:86](=[N:87][H:165])[N:88]([H:166])[H:167])[H:168])([H:169])[H:170])([H:171])[H:172])([H:173])[H:174])([C:89](=[O:90])[O:91][H:175])[H:176])[H:177])[H:178])[H:179])[H:180])[H:181])([C@@:92]([C:93]([H:182])([H:183])[H:184])([O:94][H:185])[H:186])[H:187])[H:188])[H:189])([H:190])[H:191])([H:192])[H:193])([H:194])([H:195])[H:196].[H][O:95][H:197]>>[C:20](=[O:21])([C@:22]([C:23]([O:24][H:108])([H:109])[H:110])([N:25]([C:26](=[O:27])[C@@:28]([N:29]([C:30](=[O:31])[C@:32]([C:33]([C:34]([N:35]([H:111])[H:112])=[O:36])([H:113])[H:114])([N:37]([C:38](=[O:39])[C@:40]1([H:115])[C:41]([H:116])([H:117])[C:42]([H:118])([H:119])[C:43]([H:120])([H:121])[N:44]1[C:45](=[O:46])[C@:47]1([H:122])[C:48]([H:123])([H:124])[C:49]([H:125])([H:126])[C:50]([H:127])([H:128])[N:51]1[H:129])[H:130])[H:131])[H:132])([C:52]([C:53]([H:133])([H:134])[H:135])([C:54]([H:136])([H:137])[H:138])[H:139])[H:140])[H:141])[H:142])[O:95][H:197].[H][N:19]([C@:14]([C:12]([N:11]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:194])([H:195])[H:196])([H:192])[H:193])([H:190])[H:191])([C:55](=[O:56])[N:57]([C@:58]([C:59](=[O:60])[N:61]([C@@:62]([C:63]([C:64]([S:65][C:66]([H:148])([H:149])[H:150])([H:151])[H:152])([H:153])[H:154])([C:67](=[O:68])[N:69]([C@@:70]([C:71]([C:72]([C:73]([N:74]([C:75](=[N:76][H:155])[N:77]([H:156])[H:157])[H:158])([H:159])[H:160])([H:161])[H:162])([H:163])[H:164])([C:78](=[O:79])[N:80]([C@@:81]([C:82]([C:83]([C:84]([N:85]([C:86](=[N:87][H:165])[N:88]([H:166])[H:167])[H:168])([H:169])[H:170])([H:171])[H:172])([H:173])[H:174])([C:89](=[O:90])[O:91][H:175])[H:176])[H:177])[H:178])[H:179])[H:180])[H:181])([C@@:92]([C:93]([H:182])([H:183])[H:184])([O:94][H:185])[H:186])[H:187])[H:188])[H:189])[H:147])=[O:8])([C:10]([H:96])([H:97])[H:98])[H:146])[H:145])=[O:13])([C:15]([C:16]([C:17]([H:99])([H:100])[H:101])([C:18]([H:102])([H:103])[H:104])[H:105])([H:106])[H:107])[H:144])[H:143]