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:112])([H:113])[H:114])([N:25]([C:26](=[O:27])[C@:28]([C:29]([C:30]1:[C:31]([H:115]):[N:32]([H:116]):[C:33]2:[C:34]([H:117]):[C:35]([H:118]):[C:36]([H:119]):[C:37]([H:120]):[C:38]:1:2)([H:121])[H:122])([N:39]([C:40](=[O:41])[C@:42]([C:43]([H:123])([H:124])[H:125])([N:44]([C:45](=[O:46])[C@:47]1([H:126])[C:48]([H:127])([H:128])[C:49]([H:129])([H:130])[C:50]([H:131])([H:132])[N:51]1[C:52](=[O:53])[C@:54]1([H:133])[C:55]([H:134])([H:135])[C:56]([H:136])([H:137])[C:57]([H:138])([H:139])[N:58]1[H:140])[H:141])[H:142])[H:143])[H:144])[H:145])[H:146])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:99][H:201]>>[C:20](=[O:21])([C@:22]([C:23]([O:24][H:112])([H:113])[H:114])([N:25]([C:26](=[O:27])[C@:28]([C:29]([C:30]1:[C:31]([H:115]):[N:32]([H:116]):[C:33]2:[C:34]([H:117]):[C:35]([H:118]):[C:36]([H:119]):[C:37]([H:120]):[C:38]:1:2)([H:121])[H:122])([N:39]([C:40](=[O:41])[C@:42]([C:43]([H:123])([H:124])[H:125])([N:44]([C:45](=[O:46])[C@:47]1([H:126])[C:48]([H:127])([H:128])[C:49]([H:129])([H:130])[C:50]([H:131])([H:132])[N:51]1[C:52](=[O:53])[C@:54]1([H:133])[C:55]([H:134])([H:135])[C:56]([H:136])([H:137])[C:57]([H:138])([H:139])[N:58]1[H:140])[H:141])[H:142])[H:143])[H:144])[H:145])[H:146])[O:99][H:201]
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-R6080
[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([H:100])([H:101])[H:102])([N:11]([C:12](=[O:13])[C@:14]([C:15]([C:16]([C:17]([H:103])([H:104])[H:105])([C:18]([H:106])([H:107])[H:108])[H:109])([H:110])[H:111])([N:19]([C:20](=[O:21])[C@:22]([C:23]([O:24][H:112])([H:113])[H:114])([N:25]([C:26](=[O:27])[C@:28]([C:29]([C:30]1:[C:31]([H:115]):[N:32]([H:116]):[C:33]2:[C:34]([H:117]):[C:35]([H:118]):[C:36]([H:119]):[C:37]([H:120]):[C:38]:1:2)([H:121])[H:122])([N:39]([C:40](=[O:41])[C@:42]([C:43]([H:123])([H:124])[H:125])([N:44]([C:45](=[O:46])[C@:47]1([H:126])[C:48]([H:127])([H:128])[C:49]([H:129])([H:130])[C:50]([H:131])([H:132])[N:51]1[C:52](=[O:53])[C@:54]1([H:133])[C:55]([H:134])([H:135])[C:56]([H:136])([H:137])[C:57]([H:138])([H:139])[N:58]1[H:140])[H:141])[H:142])[H:143])[H:144])[H:145])[H:146])[H:147])[H:148])[H:149])[H:150])[H:151])([C:59](=[O:60])[N:61]([C@:62]([C:63](=[O:64])[N:65]([C@@:66]([C:67]([C:68]([S:69][C:70]([H:152])([H:153])[H:154])([H:155])[H:156])([H:157])[H:158])([C:71](=[O:72])[N:73]([C@@:74]([C:75]([C:76]([C:77]([N:78]([C:79](=[N:80][H:159])[N:81]([H:160])[H:161])[H:162])([H:163])[H:164])([H:165])[H:166])([H:167])[H:168])([C:82](=[O:83])[N:84]([C@@:85]([C:86]([C:87]([C:88]([N:89]([C:90](=[N:91][H:169])[N:92]([H:170])[H:171])[H:172])([H:173])[H:174])([H:175])[H:176])([H:177])[H:178])([C:93](=[O:94])[O:95][H:179])[H:180])[H:181])[H:182])[H:183])[H:184])[H:185])([C@@:96]([C:97]([H:186])([H:187])[H:188])([O:98][H:189])[H:190])[H:191])[H:192])[H:193])([H:194])[H:195])([H:196])[H:197])([H:198])([H:199])[H:200].[H][O:99][H:201]>>[C:20](=[O:21])([C@:22]([C:23]([O:24][H:112])([H:113])[H:114])([N:25]([C:26](=[O:27])[C@:28]([C:29]([C:30]1:[C:31]([H:115]):[N:32]([H:116]):[C:33]2:[C:34]([H:117]):[C:35]([H:118]):[C:36]([H:119]):[C:37]([H:120]):[C:38]:1:2)([H:121])[H:122])([N:39]([C:40](=[O:41])[C@:42]([C:43]([H:123])([H:124])[H:125])([N:44]([C:45](=[O:46])[C@:47]1([H:126])[C:48]([H:127])([H:128])[C:49]([H:129])([H:130])[C:50]([H:131])([H:132])[N:51]1[C:52](=[O:53])[C@:54]1([H:133])[C:55]([H:134])([H:135])[C:56]([H:136])([H:137])[C:57]([H:138])([H:139])[N:58]1[H:140])[H:141])[H:142])[H:143])[H:144])[H:145])[H:146])[O:99][H:201].[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:198])([H:199])[H:200])([H:196])[H:197])([H:194])[H:195])([C:59](=[O:60])[N:61]([C@:62]([C:63](=[O:64])[N:65]([C@@:66]([C:67]([C:68]([S:69][C:70]([H:152])([H:153])[H:154])([H:155])[H:156])([H:157])[H:158])([C:71](=[O:72])[N:73]([C@@:74]([C:75]([C:76]([C:77]([N:78]([C:79](=[N:80][H:159])[N:81]([H:160])[H:161])[H:162])([H:163])[H:164])([H:165])[H:166])([H:167])[H:168])([C:82](=[O:83])[N:84]([C@@:85]([C:86]([C:87]([C:88]([N:89]([C:90](=[N:91][H:169])[N:92]([H:170])[H:171])[H:172])([H:173])[H:174])([H:175])[H:176])([H:177])[H:178])([C:93](=[O:94])[O:95][H:179])[H:180])[H:181])[H:182])[H:183])[H:184])[H:185])([C@@:96]([C:97]([H:186])([H:187])[H:188])([O:98][H:189])[H:190])[H:191])[H:192])[H:193])[H:151])=[O:8])([C:10]([H:100])([H:101])[H:102])[H:150])[H:149])=[O:13])([C:15]([C:16]([C:17]([H:103])([H:104])[H:105])([C:18]([H:106])([H:107])[H:108])[H:109])([H:110])[H:111])[H:148])[H:147]