SMIRKS
[H][O:54][C:52]([C:51]([C:49]([S:48][C:47]([C:46]([N:45]([C:43]([C:42]([C:41]([N:40]([C:38]([C@@:36]([C:2]([C:1]([H:161])([H:162])[H:163])([C:3]([H:126])([H:127])[H:128])[C:4]([O:5][P:6](=[O:7])([O:8][H:129])[O:9][P:10](=[O:11])([O:12][H:130])[O:13][C:14]([C@@:15]1([H:131])[O:16][C@:17]([N:18]2:[C:19]([H:132]):[N:20]:[C:21]3:[C:22]([N:23]([H:133])[H:134]):[N:24]:[C:25]([H:135]):[N:26]:[C:27]:2:3)([H:136])[C@@:28]([O:29][H:137])([H:138])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:139])[O:35][H:140])[H:141])([H:142])[H:143])([H:144])[H:145])([O:37][H:146])[H:160])=[O:39])[H:159])([H:157])[H:158])([H:155])[H:156])=[O:44])[H:154])([H:152])[H:153])([H:150])[H:151])=[O:50])([H:148])[H:149])=[O:53].[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:76]([C:75]([C:74]([C:73]([C:72]([C:71]([C:70]([C:69]([C:68]([C:67]([C:66]([C:65]([C:64]([C:63]([C:62]([C:61]([C:60]([C:59]([C:58]([C:57]([C:56]([C:55]([H:239])([H:240])[H:241])([H:237])[H:238])([H:235])[H:236])([H:233])[H:234])([H:231])[H:232])([H:229])[H:230])([H:227])[H:228])([H:225])[H:226])([H:223])[H:224])([H:221])[H:222])([H:219])[H:220])([H:217])[H:218])([H:215])[H:216])([H:213])[H:214])([H:211])[H:212])([H:209])[H:210])([H:207])[H:208])([H:205])[H:206])([H:203])[H:204])([H:201])[H:202])([H:199])[H:200])=[O:77])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1>>[C:52](=[O:53])=[O:54].[C:1]([C:2]([C:3]([H:126])([H:127])[H:128])([C:4]([O:5][P:6](=[O:7])([O:8][H:129])[O:9][P:10](=[O:11])([O:12][H:130])[O:13][C:14]([C@@:15]1([H:131])[O:16][C@:17]([N:18]2:[C:19]([H:132]):[N:20]:[C:21]3:[C:22]([N:23]([H:133])[H:134]):[N:24]:[C:25]([H:135]):[N:26]:[C:27]:2:3)([H:136])[C@@:28]([O:29][H:137])([H:138])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:139])[O:35][H:140])[H:141])([H:142])[H:143])([H:144])[H:145])[C@@:36]([O:37][H:146])([C:38](=[O:39])[N:40]([C:41]([C:42]([C:43](=[O:44])[N:45]([C:46]([C:47]([S:48][C:49](=[O:50])[C:51]([C:76]([C:75]([C:74]([C:73]([C:72]([C:71]([C:70]([C:69]([C:68]([C:67]([C:66]([C:65]([C:64]([C:63]([C:62]([C:61]([C:60]([C:59]([C:58]([C:57]([C:56]([C:55]([H:239])([H:240])[H:241])([H:237])[H:238])([H:235])[H:236])([H:233])[H:234])([H:231])[H:232])([H:229])[H:230])([H:227])[H:228])([H:225])[H:226])([H:223])[H:224])([H:221])[H:222])([H:219])[H:220])([H:217])[H:218])([H:215])[H:216])([H:213])[H:214])([H:211])[H:212])([H:209])[H:210])([H:207])[H:208])([H:205])[H:206])([H:203])[H:204])([H:201])[H:202])([H:199])[H:200])=[O:77])([H:148])[H:149])([H:150])[H:151])([H:152])[H:153])[H:154])([H:155])[H:156])([H:157])[H:158])[H:159])[H:160])([H:161])([H:162])[H:163]
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-E550 - Reaction Operator E
[#6:49]-[#6:51](-[#6:52](=[#8:53])-[#8:54]-[H])(-[H:134])-[H:135].[#6](-[#6](-[#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])-[#6@@](-[#8]-[H])(-[#6](=[#8])-[#7](-[#6](-[#6](-[#6](=[#8])-[#7](-[#6](-[#6](-[#16]-[#6:103](=[#8:104])-[#6:105])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])(-[H])-[H]>>[#6:52](=[#8:53])=[#8:54].[#6:49]-[#6:51](-[#6:103](=[#8:104])-[#6:105])(-[H:134])-[H:135]
EVODEX.1-C117 - Reaction Operator C
[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]-[#6:12])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8:68]-[#6:66]-[#6@@:63]>>[#6:66]=[#8:68].[#6:12]-[#6:63]
EVODEX.1-N359 - Reaction Operator N
[H]-[#8:54]-[#6:52](-[#6:51](-[#6:49])(-[H:142])-[H:143])=[#8:53].[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]-[#6:70](-[#6:69])=[#8:71])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[#6:52](=[#8:53])=[#8:54].[#6:49]-[#6:51](-[#6:70](-[#6:69])=[#8:71])(-[H:142])-[H:143]
EVODEX.1-Em454 - Reaction Operator Em
[H]-[#8:54]-[#6:52](-[#6:51]-[#6:49])=[#8:53].[#6]-[#16]-[#6:70](-[#6:69])=[#8:71]>>[#6:52](=[#8:53])=[#8:54].[#6:49]-[#6:51]-[#6:70](-[#6:69])=[#8:71]
EVODEX.1-Cm140 - Reaction Operator Cm
[#16]-[#6:12].[H]-[#8:68]-[#6:66]-[#6:63]>>[#6:66]=[#8:68].[#6:12]-[#6:63]
EVODEX.1-Nm407 - Reaction Operator Nm
[H]-[#8:54]-[#6:52](-[#6:51]-[#6:49])=[#8:53].[#6]-[#16]-[#6:70](-[#6:69])=[#8:71]>>[#6:52](=[#8:53])=[#8:54].[#6:49]-[#6:51]-[#6:70](-[#6:69])=[#8:71]
Source Full Reactions
EVODEX.1-R2204
[H][O:54][C:52]([C:51]([C:49]([S:48][C:47]([C:46]([N:45]([C:43]([C:42]([C:41]([N:40]([C:38]([C@@:36]([C:2]([C:1]([H:161])([H:162])[H:163])([C:3]([H:126])([H:127])[H:128])[C:4]([O:5][P:6](=[O:7])([O:8][H:129])[O:9][P:10](=[O:11])([O:12][H:130])[O:13][C:14]([C@@:15]1([H:131])[O:16][C@:17]([N:18]2:[C:19]([H:132]):[N:20]:[C:21]3:[C:22]([N:23]([H:133])[H:134]):[N:24]:[C:25]([H:135]):[N:26]:[C:27]:2:3)([H:136])[C@@:28]([O:29][H:137])([H:138])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:139])[O:35][H:140])[H:141])([H:142])[H:143])([H:144])[H:145])([O:37][H:146])[H:160])=[O:39])[H:159])([H:157])[H:158])([H:155])[H:156])=[O:44])[H:154])([H:152])[H:153])([H:150])[H:151])=[O:50])([H:148])[H:149])=[O:53].[C:55]([C:56]([C:57]([C:58]([C:59]([C:60]([C:61]([C:62]([C:63]([C:64]([C:65]([C:66]([C:67]([C:68]([C:69]([C:70]([C:71]([C:72]([C:73]([C:74]([C:75]([C:76](=[O:77])[S:78][C:79]([C:80]([N:81]([C:82](=[O:83])[C:84]([C:85]([N:86]([C:87](=[O:88])[C@:89]([O:90][H:164])([C:91]([C:92]([H:165])([H:166])[H:167])([C:93]([H:168])([H:169])[H:170])[C:94]([O:95][P:96](=[O:97])([O:98][H:171])[O:99][P:100](=[O:101])([O:102][H:172])[O:103][C:104]([C@@:105]1([H:173])[O:106][C@:107]([N:108]2:[C:109]([H:174]):[N:110]:[C:111]3:[C:112]([N:113]([H:175])[H:176]):[N:114]:[C:115]([H:177]):[N:116]:[C:117]:2:3)([H:178])[C@@:118]([O:119][H:179])([H:180])[C@@:120]1([O:121][P:122](=[O:123])([O:124][H:181])[O:125][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])([H:215])[H:216])([H:217])[H:218])([H:219])[H:220])([H:221])[H:222])([H:223])[H:224])([H:225])[H:226])([H:227])[H:228])([H:229])[H:230])([H:231])[H:232])([H:233])[H:234])([H:235])[H:236])([H:237])[H:238])([H:239])([H:240])[H:241]>>[C:52](=[O:53])=[O:54].[C:1]([C:2]([C:3]([H:126])([H:127])[H:128])([C:4]([O:5][P:6](=[O:7])([O:8][H:129])[O:9][P:10](=[O:11])([O:12][H:130])[O:13][C:14]([C@@:15]1([H:131])[O:16][C@:17]([N:18]2:[C:19]([H:132]):[N:20]:[C:21]3:[C:22]([N:23]([H:133])[H:134]):[N:24]:[C:25]([H:135]):[N:26]:[C:27]:2:3)([H:136])[C@@:28]([O:29][H:137])([H:138])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:139])[O:35][H:140])[H:141])([H:142])[H:143])([H:144])[H:145])[C@@:36]([O:37][H:146])([C:38](=[O:39])[N:40]([C:41]([C:42]([C:43](=[O:44])[N:45]([C:46]([C:47]([S:48][C:49](=[O:50])[C:51]([C:76]([C:75]([C:74]([C:73]([C:72]([C:71]([C:70]([C:69]([C:68]([C:67]([C:66]([C:65]([C:64]([C:63]([C:62]([C:61]([C:60]([C:59]([C:58]([C:57]([C:56]([C:55]([H:239])([H:240])[H:241])([H:237])[H:238])([H:235])[H:236])([H:233])[H:234])([H:231])[H:232])([H:229])[H:230])([H:227])[H:228])([H:225])[H:226])([H:223])[H:224])([H:221])[H:222])([H:219])[H:220])([H:217])[H:218])([H:215])[H:216])([H:213])[H:214])([H:211])[H:212])([H:209])[H:210])([H:207])[H:208])([H:205])[H:206])([H:203])[H:204])([H:201])[H:202])([H:199])[H:200])=[O:77])([H:148])[H:149])([H:150])[H:151])([H:152])[H:153])[H:154])([H:155])[H:156])([H:157])[H:158])[H:159])[H:160])([H:161])([H:162])[H:163].[H][S:78][C:79]([C:80]([N:81]([C:82](=[O:83])[C:84]([C:85]([N:86]([C:87](=[O:88])[C@:89]([O:90][H:164])([C:91]([C:92]([H:165])([H:166])[H:167])([C:93]([H:168])([H:169])[H:170])[C:94]([O:95][P:96](=[O:97])([O:98][H:171])[O:99][P:100](=[O:101])([O:102][H:172])[O:103][C:104]([C@@:105]1([H:173])[O:106][C@:107]([N:108]2:[C:109]([H:174]):[N:110]:[C:111]3:[C:112]([N:113]([H:175])[H:176]):[N:114]:[C:115]([H:177]):[N:116]:[C:117]:2:3)([H:178])[C@@:118]([O:119][H:179])([H:180])[C@@:120]1([O:121][P:122](=[O:123])([O:124][H:181])[O:125][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]