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]([C:24]1:[C:25]([H:113]):[N:26]([H:114]):[C:27]2:[C:28]([H:115]):[C:29]([H:116]):[C:30]([H:117]):[C:31]([H:118]):[C:32]:1:2)([H:119])[H:120])([N:33]([C:34](=[O:35])[C@@:36]([N:37]([C:38](=[O:39])[C@:40]([C:41]([H:121])([H:122])[H:123])([N:42]([C:43](=[O:44])[C@:45]1([H:124])[C:46]([H:125])([H:126])[C:47]([H:127])([H:128])[C:48]([H:129])([H:130])[N:49]1[C:50](=[O:51])[C@:52]1([H:131])[C:53]([H:132])([H:133])[C:54]([H:134])([H:135])[C:55]([H:136])([H:137])[N:56]1[H:138])[H:139])[H:140])[H:141])([C:57]([C:58]([H:142])([H:143])[H:144])([C:59]([H:145])([H:146])[H:147])[H:148])[H:149])[H:150])[H:151])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:100][H:206]>>[C:20](=[O:21])([C@:22]([C:23]([C:24]1:[C:25]([H:113]):[N:26]([H:114]):[C:27]2:[C:28]([H:115]):[C:29]([H:116]):[C:30]([H:117]):[C:31]([H:118]):[C:32]:1:2)([H:119])[H:120])([N:33]([C:34](=[O:35])[C@@:36]([N:37]([C:38](=[O:39])[C@:40]([C:41]([H:121])([H:122])[H:123])([N:42]([C:43](=[O:44])[C@:45]1([H:124])[C:46]([H:125])([H:126])[C:47]([H:127])([H:128])[C:48]([H:129])([H:130])[N:49]1[C:50](=[O:51])[C@:52]1([H:131])[C:53]([H:132])([H:133])[C:54]([H:134])([H:135])[C:55]([H:136])([H:137])[N:56]1[H:138])[H:139])[H:140])[H:141])([C:57]([C:58]([H:142])([H:143])[H:144])([C:59]([H:145])([H:146])[H:147])[H:148])[H:149])[H:150])[H:151])[O:100][H:206]
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-R6056
[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([H:101])([H:102])[H:103])([N:11]([C:12](=[O:13])[C@:14]([C:15]([C:16]([C:17]([H:104])([H:105])[H:106])([C:18]([H:107])([H:108])[H:109])[H:110])([H:111])[H:112])([N:19]([C:20](=[O:21])[C@:22]([C:23]([C:24]1:[C:25]([H:113]):[N:26]([H:114]):[C:27]2:[C:28]([H:115]):[C:29]([H:116]):[C:30]([H:117]):[C:31]([H:118]):[C:32]:1:2)([H:119])[H:120])([N:33]([C:34](=[O:35])[C@@:36]([N:37]([C:38](=[O:39])[C@:40]([C:41]([H:121])([H:122])[H:123])([N:42]([C:43](=[O:44])[C@:45]1([H:124])[C:46]([H:125])([H:126])[C:47]([H:127])([H:128])[C:48]([H:129])([H:130])[N:49]1[C:50](=[O:51])[C@:52]1([H:131])[C:53]([H:132])([H:133])[C:54]([H:134])([H:135])[C:55]([H:136])([H:137])[N:56]1[H:138])[H:139])[H:140])[H:141])([C:57]([C:58]([H:142])([H:143])[H:144])([C:59]([H:145])([H:146])[H:147])[H:148])[H:149])[H:150])[H:151])[H:152])[H:153])[H:154])[H:155])[H:156])([C:60](=[O:61])[N:62]([C@:63]([C:64](=[O:65])[N:66]([C@@:67]([C:68]([C:69]([S:70][C:71]([H:157])([H:158])[H:159])([H:160])[H:161])([H:162])[H:163])([C:72](=[O:73])[N:74]([C@@:75]([C:76]([C:77]([C:78]([N:79]([C:80](=[N:81][H:164])[N:82]([H:165])[H:166])[H:167])([H:168])[H:169])([H:170])[H:171])([H:172])[H:173])([C:83](=[O:84])[N:85]([C@@:86]([C:87]([C:88]([C:89]([N:90]([C:91](=[N:92][H:174])[N:93]([H:175])[H:176])[H:177])([H:178])[H:179])([H:180])[H:181])([H:182])[H:183])([C:94](=[O:95])[O:96][H:184])[H:185])[H:186])[H:187])[H:188])[H:189])[H:190])([C@@:97]([C:98]([H:191])([H:192])[H:193])([O:99][H:194])[H:195])[H:196])[H:197])[H:198])([H:199])[H:200])([H:201])[H:202])([H:203])([H:204])[H:205].[H][O:100][H:206]>>[C:20](=[O:21])([C@:22]([C:23]([C:24]1:[C:25]([H:113]):[N:26]([H:114]):[C:27]2:[C:28]([H:115]):[C:29]([H:116]):[C:30]([H:117]):[C:31]([H:118]):[C:32]:1:2)([H:119])[H:120])([N:33]([C:34](=[O:35])[C@@:36]([N:37]([C:38](=[O:39])[C@:40]([C:41]([H:121])([H:122])[H:123])([N:42]([C:43](=[O:44])[C@:45]1([H:124])[C:46]([H:125])([H:126])[C:47]([H:127])([H:128])[C:48]([H:129])([H:130])[N:49]1[C:50](=[O:51])[C@:52]1([H:131])[C:53]([H:132])([H:133])[C:54]([H:134])([H:135])[C:55]([H:136])([H:137])[N:56]1[H:138])[H:139])[H:140])[H:141])([C:57]([C:58]([H:142])([H:143])[H:144])([C:59]([H:145])([H:146])[H:147])[H:148])[H:149])[H:150])[H:151])[O:100][H:206].[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:203])([H:204])[H:205])([H:201])[H:202])([H:199])[H:200])([C:60](=[O:61])[N:62]([C@:63]([C:64](=[O:65])[N:66]([C@@:67]([C:68]([C:69]([S:70][C:71]([H:157])([H:158])[H:159])([H:160])[H:161])([H:162])[H:163])([C:72](=[O:73])[N:74]([C@@:75]([C:76]([C:77]([C:78]([N:79]([C:80](=[N:81][H:164])[N:82]([H:165])[H:166])[H:167])([H:168])[H:169])([H:170])[H:171])([H:172])[H:173])([C:83](=[O:84])[N:85]([C@@:86]([C:87]([C:88]([C:89]([N:90]([C:91](=[N:92][H:174])[N:93]([H:175])[H:176])[H:177])([H:178])[H:179])([H:180])[H:181])([H:182])[H:183])([C:94](=[O:95])[O:96][H:184])[H:185])[H:186])[H:187])[H:188])[H:189])[H:190])([C@@:97]([C:98]([H:191])([H:192])[H:193])([O:99][H:194])[H:195])[H:196])[H:197])[H:198])[H:156])=[O:8])([C:10]([H:101])([H:102])[H:103])[H:155])[H:154])=[O:13])([C:15]([C:16]([C:17]([H:104])([H:105])[H:106])([C:18]([H:107])([H:108])[H:109])[H:110])([H:111])[H:112])[H:153])[H:152]