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:102])([H:103])[H:104])([N:25]([C:26](=[O:27])[C:28]([N:29]([C:30](=[O:31])[C@:32]([C:33]([H:105])([H:106])[H:107])([N:34]([C:35](=[O:36])[C@:37]1([H:108])[C:38]([H:109])([H:110])[C:39]([H:111])([H:112])[C:40]([H:113])([H:114])[N:41]1[C:42](=[O:43])[C@:44]1([H:115])[C:45]([H:116])([H:117])[C:46]([H:118])([H:119])[C:47]([H:120])([H:121])[N:48]1[H:122])[H:123])[H:124])[H:125])([H:126])[H:127])[H:128])[H:129])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:102])([H:103])[H:104])([N:25]([C:26](=[O:27])[C:28]([N:29]([C:30](=[O:31])[C@:32]([C:33]([H:105])([H:106])[H:107])([N:34]([C:35](=[O:36])[C@:37]1([H:108])[C:38]([H:109])([H:110])[C:39]([H:111])([H:112])[C:40]([H:113])([H:114])[N:41]1[C:42](=[O:43])[C@:44]1([H:115])[C:45]([H:116])([H:117])[C:46]([H:118])([H:119])[C:47]([H:120])([H:121])[N:48]1[H:122])[H:123])[H:124])[H:125])([H:126])[H:127])[H:128])[H:129]
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-R6078
[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([H:90])([H:91])[H:92])([N:11]([C:12](=[O:13])[C@:14]([C:15]([C:16]([C:17]([H:93])([H:94])[H:95])([C:18]([H:96])([H:97])[H:98])[H:99])([H:100])[H:101])([N:19]([C:20](=[O:21])[C@:22]([C:23]([O:24][H:102])([H:103])[H:104])([N:25]([C:26](=[O:27])[C:28]([N:29]([C:30](=[O:31])[C@:32]([C:33]([H:105])([H:106])[H:107])([N:34]([C:35](=[O:36])[C@:37]1([H:108])[C:38]([H:109])([H:110])[C:39]([H:111])([H:112])[C:40]([H:113])([H:114])[N:41]1[C:42](=[O:43])[C@:44]1([H:115])[C:45]([H:116])([H:117])[C:46]([H:118])([H:119])[C:47]([H:120])([H:121])[N:48]1[H:122])[H:123])[H:124])[H:125])([H:126])[H:127])[H:128])[H:129])[H:130])[H:131])[H:132])[H:133])[H:134])([C:49](=[O:50])[N:51]([C@:52]([C:53](=[O:54])[N:55]([C@@:56]([C:57]([C:58]([S:59][C:60]([H:135])([H:136])[H:137])([H:138])[H:139])([H:140])[H:141])([C:61](=[O:62])[N:63]([C@@:64]([C:65]([C:66]([C:67]([N:68]([C:69](=[N:70][H:142])[N:71]([H:143])[H:144])[H:145])([H:146])[H:147])([H:148])[H:149])([H:150])[H:151])([C:72](=[O:73])[N:74]([C@@:75]([C:76]([C:77]([C:78]([N:79]([C:80](=[N:81][H:152])[N:82]([H:153])[H:154])[H:155])([H:156])[H:157])([H:158])[H:159])([H:160])[H:161])([C:83](=[O:84])[O:85][H:162])[H:163])[H:164])[H:165])[H:166])[H:167])[H:168])([C@@:86]([C:87]([H:169])([H:170])[H:171])([O:88][H:172])[H:173])[H:174])[H:175])[H:176])([H:177])[H:178])([H:179])[H:180])([H:181])([H:182])[H:183].[H][O:89][H:184]>>[C:20](=[O:21])([C@:22]([C:23]([O:24][H:102])([H:103])[H:104])([N:25]([C:26](=[O:27])[C:28]([N:29]([C:30](=[O:31])[C@:32]([C:33]([H:105])([H:106])[H:107])([N:34]([C:35](=[O:36])[C@:37]1([H:108])[C:38]([H:109])([H:110])[C:39]([H:111])([H:112])[C:40]([H:113])([H:114])[N:41]1[C:42](=[O:43])[C@:44]1([H:115])[C:45]([H:116])([H:117])[C:46]([H:118])([H:119])[C:47]([H:120])([H:121])[N:48]1[H:122])[H:123])[H:124])[H:125])([H:126])[H:127])[H:128])[H:129])[O:89][H:184].[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:181])([H:182])[H:183])([H:179])[H:180])([H:177])[H:178])([C:49](=[O:50])[N:51]([C@:52]([C:53](=[O:54])[N:55]([C@@:56]([C:57]([C:58]([S:59][C:60]([H:135])([H:136])[H:137])([H:138])[H:139])([H:140])[H:141])([C:61](=[O:62])[N:63]([C@@:64]([C:65]([C:66]([C:67]([N:68]([C:69](=[N:70][H:142])[N:71]([H:143])[H:144])[H:145])([H:146])[H:147])([H:148])[H:149])([H:150])[H:151])([C:72](=[O:73])[N:74]([C@@:75]([C:76]([C:77]([C:78]([N:79]([C:80](=[N:81][H:152])[N:82]([H:153])[H:154])[H:155])([H:156])[H:157])([H:158])[H:159])([H:160])[H:161])([C:83](=[O:84])[O:85][H:162])[H:163])[H:164])[H:165])[H:166])[H:167])[H:168])([C@@:86]([C:87]([H:169])([H:170])[H:171])([O:88][H:172])[H:173])[H:174])[H:175])[H:176])[H:134])=[O:8])([C:10]([H:90])([H:91])[H:92])[H:133])[H:132])=[O:13])([C:15]([C:16]([C:17]([H:93])([H:94])[H:95])([C:18]([H:96])([H:97])[H:98])[H:99])([H:100])[H:101])[H:131])[H:130]