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:109])([H:110])[H:111])([N:25]([C:26](=[O:27])[C@@:28]([N:29]([C:30](=[O:31])[C@:32]([C:33]([H:112])([H:113])[H:114])([N:34]([C:35](=[O:36])[C@:37]([C:38]([C:39]1:[C:40]([H:115]):[C:41]([H:116]):[C:42]([H:117]):[C:43]([H:118]):[C:44]:1[H:119])([H:120])[H:121])([N:45]([C:46](=[O:47])[C@:48]1([H:122])[C:49]([H:123])([H:124])[C:50]([H:125])([H:126])[C:51]([H:127])([H:128])[N:52]1[H:129])[H:130])[H:131])[H:132])[H:133])[H:134])([C:53]([C:54]([H:135])([H:136])[H:137])([C:55]([H:138])([H:139])[H:140])[H:141])[H:142])[H:143])[H:144])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:96][H:199]>>[C:20](=[O:21])([C@:22]([C:23]([O:24][H:109])([H:110])[H:111])([N:25]([C:26](=[O:27])[C@@:28]([N:29]([C:30](=[O:31])[C@:32]([C:33]([H:112])([H:113])[H:114])([N:34]([C:35](=[O:36])[C@:37]([C:38]([C:39]1:[C:40]([H:115]):[C:41]([H:116]):[C:42]([H:117]):[C:43]([H:118]):[C:44]:1[H:119])([H:120])[H:121])([N:45]([C:46](=[O:47])[C@:48]1([H:122])[C:49]([H:123])([H:124])[C:50]([H:125])([H:126])[C:51]([H:127])([H:128])[N:52]1[H:129])[H:130])[H:131])[H:132])[H:133])[H:134])([C:53]([C:54]([H:135])([H:136])[H:137])([C:55]([H:138])([H:139])[H:140])[H:141])[H:142])[H:143])[H:144])[O:96][H:199]
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-R6076
[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([H:97])([H:98])[H:99])([N:11]([C:12](=[O:13])[C@:14]([C:15]([C:16]([C:17]([H:100])([H:101])[H:102])([C:18]([H:103])([H:104])[H:105])[H:106])([H:107])[H:108])([N:19]([C:20](=[O:21])[C@:22]([C:23]([O:24][H:109])([H:110])[H:111])([N:25]([C:26](=[O:27])[C@@:28]([N:29]([C:30](=[O:31])[C@:32]([C:33]([H:112])([H:113])[H:114])([N:34]([C:35](=[O:36])[C@:37]([C:38]([C:39]1:[C:40]([H:115]):[C:41]([H:116]):[C:42]([H:117]):[C:43]([H:118]):[C:44]:1[H:119])([H:120])[H:121])([N:45]([C:46](=[O:47])[C@:48]1([H:122])[C:49]([H:123])([H:124])[C:50]([H:125])([H:126])[C:51]([H:127])([H:128])[N:52]1[H:129])[H:130])[H:131])[H:132])[H:133])[H:134])([C:53]([C:54]([H:135])([H:136])[H:137])([C:55]([H:138])([H:139])[H:140])[H:141])[H:142])[H:143])[H:144])[H:145])[H:146])[H:147])[H:148])[H:149])([C:56](=[O:57])[N:58]([C@:59]([C:60](=[O:61])[N:62]([C@@:63]([C:64]([C:65]([S:66][C:67]([H:150])([H:151])[H:152])([H:153])[H:154])([H:155])[H:156])([C:68](=[O:69])[N:70]([C@@:71]([C:72]([C:73]([C:74]([N:75]([C:76](=[N:77][H:157])[N:78]([H:158])[H:159])[H:160])([H:161])[H:162])([H:163])[H:164])([H:165])[H:166])([C:79](=[O:80])[N:81]([C@@:82]([C:83]([C:84]([C:85]([N:86]([C:87](=[N:88][H:167])[N:89]([H:168])[H:169])[H:170])([H:171])[H:172])([H:173])[H:174])([H:175])[H:176])([C:90](=[O:91])[O:92][H:177])[H:178])[H:179])[H:180])[H:181])[H:182])[H:183])([C@@:93]([C:94]([H:184])([H:185])[H:186])([O:95][H:187])[H:188])[H:189])[H:190])[H:191])([H:192])[H:193])([H:194])[H:195])([H:196])([H:197])[H:198].[H][O:96][H:199]>>[C:20](=[O:21])([C@:22]([C:23]([O:24][H:109])([H:110])[H:111])([N:25]([C:26](=[O:27])[C@@:28]([N:29]([C:30](=[O:31])[C@:32]([C:33]([H:112])([H:113])[H:114])([N:34]([C:35](=[O:36])[C@:37]([C:38]([C:39]1:[C:40]([H:115]):[C:41]([H:116]):[C:42]([H:117]):[C:43]([H:118]):[C:44]:1[H:119])([H:120])[H:121])([N:45]([C:46](=[O:47])[C@:48]1([H:122])[C:49]([H:123])([H:124])[C:50]([H:125])([H:126])[C:51]([H:127])([H:128])[N:52]1[H:129])[H:130])[H:131])[H:132])[H:133])[H:134])([C:53]([C:54]([H:135])([H:136])[H:137])([C:55]([H:138])([H:139])[H:140])[H:141])[H:142])[H:143])[H:144])[O:96][H:199].[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:196])([H:197])[H:198])([H:194])[H:195])([H:192])[H:193])([C:56](=[O:57])[N:58]([C@:59]([C:60](=[O:61])[N:62]([C@@:63]([C:64]([C:65]([S:66][C:67]([H:150])([H:151])[H:152])([H:153])[H:154])([H:155])[H:156])([C:68](=[O:69])[N:70]([C@@:71]([C:72]([C:73]([C:74]([N:75]([C:76](=[N:77][H:157])[N:78]([H:158])[H:159])[H:160])([H:161])[H:162])([H:163])[H:164])([H:165])[H:166])([C:79](=[O:80])[N:81]([C@@:82]([C:83]([C:84]([C:85]([N:86]([C:87](=[N:88][H:167])[N:89]([H:168])[H:169])[H:170])([H:171])[H:172])([H:173])[H:174])([H:175])[H:176])([C:90](=[O:91])[O:92][H:177])[H:178])[H:179])[H:180])[H:181])[H:182])[H:183])([C@@:93]([C:94]([H:184])([H:185])[H:186])([O:95][H:187])[H:188])[H:189])[H:190])[H:191])[H:149])=[O:8])([C:10]([H:97])([H:98])[H:99])[H:148])[H:147])=[O:13])([C:15]([C:16]([C:17]([H:100])([H:101])[H:102])([C:18]([H:103])([H:104])[H:105])[H:106])([H:107])[H:108])[H:146])[H:145]