SMIRKS
[H][C:1]([C:2](=[O:3])[S:4][C:5]([C:6]([N:7]([C:8](=[O:9])[C:10]([C:11]([N:12]([C:13](=[O:14])[C@:15]([O:16][H:115])([C:17]([C:18]([H:116])([H:117])[H:118])([C:19]([H:119])([H:120])[H:121])[C:20]([O:21][P:22](=[O:23])([O:24][H:122])[O:25][P:26](=[O:27])([O:28][H:123])[O:29][C:30]([C@@:31]1([H:124])[O:32][C@:33]([N:34]2:[C:35]([H:125]):[N:36]:[C:37]3:[C:38]([N:39]([H:126])[H:127]):[N:40]:[C:41]([H:128]):[N:42]:[C:43]:2:3)([H:129])[C@@:44]([O:45][H:130])([H:131])[C@@:46]1([O:47][P:48](=[O:49])([O:50][H:132])[O:51][H:133])[H:134])([H:135])[H:136])([H:137])[H:138])[H:139])[H:140])([H:141])[H:142])([H:143])[H:144])[H:145])([H:146])[H:147])([H:148])[H:149])([H:150])[H:151].[H]O[C@]1([H])[C@]([H])(OP(=O)(O[H])O[H])[C@@]([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])S[C:65]([C:64]([C:63]([C:62]([C:61]([C:60]([C:59]([C:58]([C:57]([C:56]([C:55]([C:54]([C:53]([C:52]([H:212])([H:213])[H:214])([H:210])[H:211])([H:208])[H:209])([H:206])[H:207])([H:204])[H:205])([H:202])[H:203])([H:200])[H:201])([H:198])[H:199])([H:196])[H:197])([H:194])[H:195])([H:192])[H:193])([H:190])[H:191])([H:188])[H:189])=[O:66])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1>>[C:1]([C:2](=[O:3])[S:4][C:5]([C:6]([N:7]([C:8](=[O:9])[C:10]([C:11]([N:12]([C:13](=[O:14])[C@:15]([O:16][H:115])([C:17]([C:18]([H:116])([H:117])[H:118])([C:19]([H:119])([H:120])[H:121])[C:20]([O:21][P:22](=[O:23])([O:24][H:122])[O:25][P:26](=[O:27])([O:28][H:123])[O:29][C:30]([C@@:31]1([H:124])[O:32][C@:33]([N:34]2:[C:35]([H:125]):[N:36]:[C:37]3:[C:38]([N:39]([H:126])[H:127]):[N:40]:[C:41]([H:128]):[N:42]:[C:43]:2:3)([H:129])[C@@:44]([O:45][H:130])([H:131])[C@@:46]1([O:47][P:48](=[O:49])([O:50][H:132])[O:51][H:133])[H:134])([H:135])[H:136])([H:137])[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:65]([C:64]([C:63]([C:62]([C:61]([C:60]([C:59]([C:58]([C:57]([C:56]([C:55]([C:54]([C:53]([C:52]([H:212])([H:213])[H:214])([H:210])[H:211])([H:208])[H:209])([H:206])[H:207])([H:204])[H:205])([H:202])[H:203])([H:200])[H:201])([H:198])[H:199])([H:196])[H:197])([H:194])[H:195])([H:192])[H:193])([H:190])[H:191])([H:188])[H:189])=[O:66])([H:150])[H:151]
Derived Operators
EVODEX.1-F49 - Elemental Balance
| P | -3 |
| O | -16 |
| C | -21 |
| S | -1 |
| N | -7 |
| H | -36 |
EVODEX.1-M7 - Mass Difference
-767.1154799999999
EVODEX.1-E541 - Reaction Operator E
[#6:1](-[#6:2])(-[H:139])(-[H:140])-[H].[#6:53]-[#6:54](=[#8:55])-[#16]-[#6](-[#6](-[#7](-[#6](=[#8])-[#6](-[#6](-[#7](-[#6](=[#8])-[#6@](-[#8]-[H])(-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[#6@@]1(-[H])-[#8]-[#6@](-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H]>>[#6:1](-[#6:2])(-[#6:54](-[#6:53])=[#8:55])(-[H:139])-[H:140]
EVODEX.1-C115 - Reaction Operator C
[H]-[#6:1].[H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6:30])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[#6:1]-[#6:30]
EVODEX.1-N338 - Reaction Operator N
[H]-[#6:1](-[#6:2])(-[H:111])-[H:112].[H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6:30](-[#6:29])=[#8:31])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[#6:1](-[#6:2])(-[#6:30](-[#6:29])=[#8:31])(-[H:111])-[H:112]
EVODEX.1-Em437 - Reaction Operator Em
[H]-[#6:1]-[#6:2].[#6]-[#16]-[#6:30](-[#6:29])=[#8:31]>>[#6:1](-[#6:2])-[#6:30](-[#6:29])=[#8:31]
EVODEX.1-Nm390 - Reaction Operator Nm
[H]-[#6:1]-[#6:2].[#6]-[#16]-[#6:30](-[#6:29])=[#8:31]>>[#6:1](-[#6:2])-[#6:30](-[#6:29])=[#8:31]
Source Full Reactions
EVODEX.1-R2085
[H][C:1]([C:2](=[O:3])[S:4][C:5]([C:6]([N:7]([C:8](=[O:9])[C:10]([C:11]([N:12]([C:13](=[O:14])[C@:15]([O:16][H:115])([C:17]([C:18]([H:116])([H:117])[H:118])([C:19]([H:119])([H:120])[H:121])[C:20]([O:21][P:22](=[O:23])([O:24][H:122])[O:25][P:26](=[O:27])([O:28][H:123])[O:29][C:30]([C@@:31]1([H:124])[O:32][C@:33]([N:34]2:[C:35]([H:125]):[N:36]:[C:37]3:[C:38]([N:39]([H:126])[H:127]):[N:40]:[C:41]([H:128]):[N:42]:[C:43]:2:3)([H:129])[C@@:44]([O:45][H:130])([H:131])[C@@:46]1([O:47][P:48](=[O:49])([O:50][H:132])[O:51][H:133])[H:134])([H:135])[H:136])([H:137])[H:138])[H:139])[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:52]([C:53]([C:54]([C:55]([C:56]([C:57]([C:58]([C:59]([C:60]([C:61]([C:62]([C:63]([C:64]([C:65](=[O:66])[S:67][C:68]([C:69]([N:70]([C:71](=[O:72])[C:73]([C:74]([N:75]([C:76](=[O:77])[C@:78]([O:79][H:153])([C:80]([C:81]([H:154])([H:155])[H:156])([C:82]([H:157])([H:158])[H:159])[C:83]([O:84][P:85](=[O:86])([O:87][H:160])[O:88][P:89](=[O:90])([O:91][H:161])[O:92][C:93]([C@@:94]1([H:162])[O:95][C@:96]([N:97]2:[C:98]([H:163]):[N:99]:[C:100]3:[C:101]([N:102]([H:164])[H:165]):[N:103]:[C:104]([H:166]):[N:105]:[C:106]:2:3)([H:167])[C@@:107]([O:108][H:168])([H:169])[C@@:109]1([O:110][P:111](=[O:112])([O:113][H:170])[O:114][H:171])[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:184])[H:185])([H:186])[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:199])([H:200])[H:201])([H:202])[H:203])([H:204])[H:205])([H:206])[H:207])([H:208])[H:209])([H:210])[H:211])([H:212])([H:213])[H:214]>>[C:1]([C:2](=[O:3])[S:4][C:5]([C:6]([N:7]([C:8](=[O:9])[C:10]([C:11]([N:12]([C:13](=[O:14])[C@:15]([O:16][H:115])([C:17]([C:18]([H:116])([H:117])[H:118])([C:19]([H:119])([H:120])[H:121])[C:20]([O:21][P:22](=[O:23])([O:24][H:122])[O:25][P:26](=[O:27])([O:28][H:123])[O:29][C:30]([C@@:31]1([H:124])[O:32][C@:33]([N:34]2:[C:35]([H:125]):[N:36]:[C:37]3:[C:38]([N:39]([H:126])[H:127]):[N:40]:[C:41]([H:128]):[N:42]:[C:43]:2:3)([H:129])[C@@:44]([O:45][H:130])([H:131])[C@@:46]1([O:47][P:48](=[O:49])([O:50][H:132])[O:51][H:133])[H:134])([H:135])[H:136])([H:137])[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:65]([C:64]([C:63]([C:62]([C:61]([C:60]([C:59]([C:58]([C:57]([C:56]([C:55]([C:54]([C:53]([C:52]([H:212])([H:213])[H:214])([H:210])[H:211])([H:208])[H:209])([H:206])[H:207])([H:204])[H:205])([H:202])[H:203])([H:200])[H:201])([H:198])[H:199])([H:196])[H:197])([H:194])[H:195])([H:192])[H:193])([H:190])[H:191])([H:188])[H:189])=[O:66])([H:150])[H:151].[H][S:67][C:68]([C:69]([N:70]([C:71](=[O:72])[C:73]([C:74]([N:75]([C:76](=[O:77])[C@:78]([O:79][H:153])([C:80]([C:81]([H:154])([H:155])[H:156])([C:82]([H:157])([H:158])[H:159])[C:83]([O:84][P:85](=[O:86])([O:87][H:160])[O:88][P:89](=[O:90])([O:91][H:161])[O:92][C:93]([C@@:94]1([H:162])[O:95][C@:96]([N:97]2:[C:98]([H:163]):[N:99]:[C:100]3:[C:101]([N:102]([H:164])[H:165]):[N:103]:[C:104]([H:166]):[N:105]:[C:106]:2:3)([H:167])[C@@:107]([O:108][H:168])([H:169])[C@@:109]1([O:110][P:111](=[O:112])([O:113][H:170])[O:114][H:171])[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:184])[H:185])([H:186])[H:187]