SMIRKS
[H]O[C:15]([C:14]([C:13]([C:12]([C:11]([C:10]([C:9]([C:8]([C:7]([O:6][C:4]([C:3](=[C:2]([C:1]([H:156])([H:157])[H:158])[C:18]([C@:19]1([H:133])[O:20][C:21]([H:134])([H:135])[C@@:22]([C:23]([C@@:24]2([H:136])[O:25][C@:26]2([C@@:27]([C:28]([H:137])([H:138])[H:139])([C@:29]([C:30]([H:140])([H:141])[H:142])([O:31][H:143])[H:144])[H:145])[H:146])([H:147])[H:148])([H:149])[C@:32]([O:33][H:150])([H:151])[C@:34]1([O:35][H:152])[H:153])([H:154])[H:155])[H:132])=[O:5])([H:130])[H:131])([H:128])[H:129])([H:126])[H:127])([H:124])[H:125])([H:122])[H:123])([H:120])[H:121])([H:118])[H:119])([H:116])[H:117])=[O:16].[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):N:C3:C(N([H])[H]):N:C([H]):N:C:3:2)O[C@]1([H])C([H])([H])OP(=O)(O[H])[O:102][P:103](=[O:104])([O:105][H:199])[O:106][P:107](=[O:108])([O:109][H:200])[O:110][H:201]>>[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:15]([C:14]([C:13]([C:12]([C:11]([C:10]([C:9]([C:8]([C:7]([O:6][C:4]([C:3](=[C:2]([C:1]([H:156])([H:157])[H:158])[C:18]([C@:19]2([H:133])[O:20][C:21]([H:134])([H:135])[C@@:22]([C:23]([C@@:24]3([H:136])[O:25][C@:26]3([C@@:27]([C:28]([H:137])([H:138])[H:139])([C@:29]([C:30]([H:140])([H:141])[H:142])([O:31][H:143])[H:144])[H:145])[H:146])([H:147])[H:148])([H:149])[C@:32]([O:33][H:150])([H:151])[C@:34]2([O:35][H:152])[H:153])([H:154])[H:155])[H:132])=[O:5])([H:130])[H:131])([H:128])[H:129])([H:126])[H:127])([H:124])[H:125])([H:122])[H:123])([H:120])[H:121])([H:118])[H:119])([H:116])[H:117])=[O:16])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H][O:102][P:103](=[O:104])([O:105][H:199])[O:106][P:107](=[O:108])([O:109][H:200])[O:110][H:201]
Derived Operators
EVODEX.1-F120 - Elemental Balance
| P | 2 |
| O | 9 |
| C | 11 |
| S | 1 |
| N | 2 |
| H | 22 |
EVODEX.1-M111 - Mass Difference
420.05226
EVODEX.1-E746 - Reaction Operator E
[#6:78](-[#6@:50])(=[#8:79])-[#8]-[H].[#7](-[#6]1:[#7]:[#6](-[H]):[#7]:[#6]2:[#6]:1:[#7]:[#6](-[H]):[#7]:2-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:99]-[#15:100])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]>>[#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]-[#6:78](-[#6@:50])=[#8:79])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])(-[H])-[H].[#8:99](-[#15:100])-[H]
EVODEX.1-C147 - Reaction Operator C
[H]-[#8]-[#6:15].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:102]>>[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]-[#6:15])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8:102]
EVODEX.1-N63 - Reaction Operator N
[H]-[#8]-[#6:15](-[#6:14])=[#8:16].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:102]-[#15:103]>>[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]-[#6:15](-[#6:14])=[#8:16])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8:102]-[#15:103]
EVODEX.1-Em73 - Reaction Operator Em
[#8]-[#15](=[#8])(-[#8])-[#8:71]-[#15:72].[H]-[#8]-[#6:81](=[#8:80])-[#6:83]>>[#6]-[#16]-[#6:81](=[#8:80])-[#6:83].[H]-[#8:71]-[#15:72]
EVODEX.1-Nm62 - Reaction Operator Nm
[#8]-[#15](=[#8])(-[#8])-[#8:71]-[#15:72].[H]-[#8]-[#6:81](=[#8:80])-[#6:83]>>[#6]-[#16]-[#6:81](=[#8:80])-[#6:83].[H]-[#8:71]-[#15:72]
Source Full Reactions
EVODEX.1-R7492
[C:1]([C:2](=[C:3]([C:4](=[O:5])[O:6][C:7]([C:8]([C:9]([C:10]([C:11]([C:12]([C:13]([C:14]([C:15](=[O:16])[O:17][H:115])([H:116])[H:117])([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])([H:128])[H:129])([H:130])[H:131])[H:132])[C:18]([C@:19]1([H:133])[O:20][C:21]([H:134])([H:135])[C@@:22]([C:23]([C@@:24]2([H:136])[O:25][C@:26]2([C@@:27]([C:28]([H:137])([H:138])[H:139])([C@:29]([C:30]([H:140])([H:141])[H:142])([O:31][H:143])[H:144])[H:145])[H:146])([H:147])[H:148])([H:149])[C@:32]([O:33][H:150])([H:151])[C@:34]1([O:35][H:152])[H:153])([H:154])[H:155])([H:156])([H:157])[H:158].[H][S:83][C:82]([C:81]([N:80]([C:78]([C:77]([C:76]([N:75]([C:73]([C@@:71]([C:37]([C:36]([H:192])([H:193])[H:194])([C:38]([H:159])([H:160])[H:161])[C:39]([O:40][P:41](=[O:42])([O:43][H:162])[O:44][P:45](=[O:46])([O:47][H:163])[O:48][C:49]([C@@:50]1([H:164])[O:51][C@:52]([N:53]2:[C:54]([H:165]):[N:55]:[C:56]3:[C:57]([N:58]([H:166])[H:167]):[N:59]:[C:60]([H:168]):[N:61]:[C:62]:2:3)([H:169])[C@@:63]([O:64][H:170])([H:171])[C@@:65]1([O:66][P:67](=[O:68])([O:69][H:172])[O:70][H:173])[H:174])([H:175])[H:176])([H:177])[H:178])([O:72][H:179])[H:191])=[O:74])[H:190])([H:188])[H:189])([H:186])[H:187])=[O:79])[H:185])([H:183])[H:184])([H:181])[H:182].[N:84]([C:85]1:[N:86]:[C:87]([H:195]):[N:88]:[C:89]2:[C:90]:1:[N:91]:[C:92]([H:196]):[N:93]:2[C@:94]1([H:197])[O:95][C@@:96]([C:97]([O:98][P:99](=[O:100])([O:101][H:198])[O:102][P:103](=[O:104])([O:105][H:199])[O:106][P:107](=[O:108])([O:109][H:200])[O:110][H:201])([H:202])[H:203])([H:204])[C@:111]([O:112][H:205])([H:206])[C@:113]1([O:114][H:207])[H:208])([H:209])[H:210]>>[C:1]([C:2](=[C:3]([C:4](=[O:5])[O:6][C:7]([C:8]([C:9]([C:10]([C:11]([C:12]([C:13]([C:14]([C:15](=[O:16])[S:83][C:82]([C:81]([N:80]([C:78]([C:77]([C:76]([N:75]([C:73]([C@@:71]([C:37]([C:36]([H:192])([H:193])[H:194])([C:38]([H:159])([H:160])[H:161])[C:39]([O:40][P:41](=[O:42])([O:43][H:162])[O:44][P:45](=[O:46])([O:47][H:163])[O:48][C:49]([C@@:50]1([H:164])[O:51][C@:52]([N:53]2:[C:54]([H:165]):[N:55]:[C:56]3:[C:57]([N:58]([H:166])[H:167]):[N:59]:[C:60]([H:168]):[N:61]:[C:62]:2:3)([H:169])[C@@:63]([O:64][H:170])([H:171])[C@@:65]1([O:66][P:67](=[O:68])([O:69][H:172])[O:70][H:173])[H:174])([H:175])[H:176])([H:177])[H:178])([O:72][H:179])[H:191])=[O:74])[H:190])([H:188])[H:189])([H:186])[H:187])=[O:79])[H:185])([H:183])[H:184])([H:181])[H:182])([H:116])[H:117])([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])([H:128])[H:129])([H:130])[H:131])[H:132])[C:18]([C@:19]1([H:133])[O:20][C:21]([H:134])([H:135])[C@@:22]([C:23]([C@@:24]2([H:136])[O:25][C@:26]2([C@@:27]([C:28]([H:137])([H:138])[H:139])([C@:29]([C:30]([H:140])([H:141])[H:142])([O:31][H:143])[H:144])[H:145])[H:146])([H:147])[H:148])([H:149])[C@:32]([O:33][H:150])([H:151])[C@:34]1([O:35][H:152])[H:153])([H:154])[H:155])([H:156])([H:157])[H:158].[H][O:102][P:103](=[O:104])([O:105][H:199])[O:106][P:107](=[O:108])([O:109][H:200])[O:110][H:201].[O:17]([P:99]([O:98][C:97]([C@@:96]1([H:204])[O:95][C@:94]([N:93]2:[C:89]3:[N:88]:[C:87]([H:195]):[N:86]:[C:85]([N:84]([H:209])[H:210]):[C:90]:3:[N:91]:[C:92]:2[H:196])([H:197])[C@@:113]([O:114][H:207])([H:208])[C@@:111]1([O:112][H:205])[H:206])([H:202])[H:203])(=[O:100])[O:101][H:198])[H:115]