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:104])([H:105])[H:106])([N:25]([C:26](=[O:27])[C@:28]([C:29]([O:30][H:107])([H:108])[H:109])([N:31]([C:32](=[O:33])[C@:34]([C:35]([H:110])([H:111])[H:112])([N:36]([C:37](=[O:38])[C@:39]1([H:113])[C:40]([H:114])([H:115])[C:41]([H:116])([H:117])[C:42]([H:118])([H:119])[N:43]1[C:44](=[O:45])[C@:46]1([H:120])[C:47]([H:121])([H:122])[C:48]([H:123])([H:124])[C:49]([H:125])([H:126])[N:50]1[H:127])[H:128])[H:129])[H:130])[H:131])[H:132])[H:133])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[C:20](=[O:21])[C@:22]([C:23]([O:24][H:104])([H:105])[H:106])([N:25]([C:26](=[O:27])[C@:28]([C:29]([O:30][H:107])([H:108])[H:109])([N:31]([C:32](=[O:33])[C@:34]([C:35]([H:110])([H:111])[H:112])([N:36]([C:37](=[O:38])[C@:39]1([H:113])[C:40]([H:114])([H:115])[C:41]([H:116])([H:117])[C:42]([H:118])([H:119])[N:43]1[C:44](=[O:45])[C@:46]1([H:120])[C:47]([H:121])([H:122])[C:48]([H:123])([H:124])[C:49]([H:125])([H:126])[N:50]1[H:127])[H:128])[H:129])[H:130])[H:131])[H:132])[H:133]
Derived Operators
EVODEX.1-F533 - Elemental Balance
| O | -8 |
| C | -35 |
| S | -2 |
| N | -13 |
| H | -65 |
EVODEX.1-M505 - Mass Difference
-859.4526500000001
EVODEX.1-E1352 - 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]>>[#6:20](=[#8:21])(-[#6:22])-[#8]-[H]
EVODEX.1-C662 - 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]-[#6:20]
EVODEX.1-N819 - 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]-[#6:20](=[#8:21])-[#6@:22]
EVODEX.1-Em3 - Reaction Operator Em
[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]
EVODEX.1-Nm3 - Reaction Operator Nm
[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]
Source Full Reactions
EVODEX.1-R6079
[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([H:92])([H:93])[H:94])([N:11]([C:12](=[O:13])[C@:14]([C:15]([C:16]([C:17]([H:95])([H:96])[H:97])([C:18]([H:98])([H:99])[H:100])[H:101])([H:102])[H:103])([N:19]([C:20](=[O:21])[C@:22]([C:23]([O:24][H:104])([H:105])[H:106])([N:25]([C:26](=[O:27])[C@:28]([C:29]([O:30][H:107])([H:108])[H:109])([N:31]([C:32](=[O:33])[C@:34]([C:35]([H:110])([H:111])[H:112])([N:36]([C:37](=[O:38])[C@:39]1([H:113])[C:40]([H:114])([H:115])[C:41]([H:116])([H:117])[C:42]([H:118])([H:119])[N:43]1[C:44](=[O:45])[C@:46]1([H:120])[C:47]([H:121])([H:122])[C:48]([H:123])([H:124])[C:49]([H:125])([H:126])[N:50]1[H:127])[H:128])[H:129])[H:130])[H:131])[H:132])[H:133])[H:134])[H:135])[H:136])[H:137])[H:138])([C:51](=[O:52])[N:53]([C@:54]([C:55](=[O:56])[N:57]([C@@:58]([C:59]([C:60]([S:61][C:62]([H:139])([H:140])[H:141])([H:142])[H:143])([H:144])[H:145])([C:63](=[O:64])[N:65]([C@@:66]([C:67]([C:68]([C:69]([N:70]([C:71](=[N:72][H:146])[N:73]([H:147])[H:148])[H:149])([H:150])[H:151])([H:152])[H:153])([H:154])[H:155])([C:74](=[O:75])[N:76]([C@@:77]([C:78]([C:79]([C:80]([N:81]([C:82](=[N:83][H:156])[N:84]([H:157])[H:158])[H:159])([H:160])[H:161])([H:162])[H:163])([H:164])[H:165])([C:85](=[O:86])[O:87][H:166])[H:167])[H:168])[H:169])[H:170])[H:171])[H:172])([C@@:88]([C:89]([H:173])([H:174])[H:175])([O:90][H:176])[H:177])[H:178])[H:179])[H:180])([H:181])[H:182])([H:183])[H:184])([H:185])([H:186])[H:187].[H][O:91][H:188]>>[C:20](=[O:21])([C@:22]([C:23]([O:24][H:104])([H:105])[H:106])([N:25]([C:26](=[O:27])[C@:28]([C:29]([O:30][H:107])([H:108])[H:109])([N:31]([C:32](=[O:33])[C@:34]([C:35]([H:110])([H:111])[H:112])([N:36]([C:37](=[O:38])[C@:39]1([H:113])[C:40]([H:114])([H:115])[C:41]([H:116])([H:117])[C:42]([H:118])([H:119])[N:43]1[C:44](=[O:45])[C@:46]1([H:120])[C:47]([H:121])([H:122])[C:48]([H:123])([H:124])[C:49]([H:125])([H:126])[N:50]1[H:127])[H:128])[H:129])[H:130])[H:131])[H:132])[H:133])[O:91][H:188].[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:185])([H:186])[H:187])([H:183])[H:184])([H:181])[H:182])([C:51](=[O:52])[N:53]([C@:54]([C:55](=[O:56])[N:57]([C@@:58]([C:59]([C:60]([S:61][C:62]([H:139])([H:140])[H:141])([H:142])[H:143])([H:144])[H:145])([C:63](=[O:64])[N:65]([C@@:66]([C:67]([C:68]([C:69]([N:70]([C:71](=[N:72][H:146])[N:73]([H:147])[H:148])[H:149])([H:150])[H:151])([H:152])[H:153])([H:154])[H:155])([C:74](=[O:75])[N:76]([C@@:77]([C:78]([C:79]([C:80]([N:81]([C:82](=[N:83][H:156])[N:84]([H:157])[H:158])[H:159])([H:160])[H:161])([H:162])[H:163])([H:164])[H:165])([C:85](=[O:86])[O:87][H:166])[H:167])[H:168])[H:169])[H:170])[H:171])[H:172])([C@@:88]([C:89]([H:173])([H:174])[H:175])([O:90][H:176])[H:177])[H:178])[H:179])[H:180])[H:138])=[O:8])([C:10]([H:92])([H:93])[H:94])[H:137])[H:136])=[O:13])([C:15]([C:16]([C:17]([H:95])([H:96])[H:97])([C:18]([H:98])([H:99])[H:100])[H:101])([H:102])[H:103])[H:135])[H:134]