SMIRKS
[H]O[C:56]([C:55]([C:54]([C:53]([C:52]([C:51]([C:50]([C:49]([H:140])([H:141])[H:142])([H:138])[H:139])([H:136])[H:137])([H:134])[H:135])([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])=[O:57].[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):N:C3:C(=O):N([H]):C(N([H])[H]):N:C:3:2)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])[O:79][P:80](=[O:81])([O:82][H:147])[O:83][H:148]>>[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:56]([C:55]([C:54]([C:53]([C:52]([C:51]([C:50]([C:49]([H:140])([H:141])[H:142])([H:138])[H:139])([H:136])[H:137])([H:134])[H:135])([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])=[O:57])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H][O:79][P:80](=[O:81])([O:82][H:147])[O:83][H:148]
Derived Operators
EVODEX.1-F388 - Elemental Balance
| P | 1 |
| O | 5 |
| C | 11 |
| S | 1 |
| N | 2 |
| H | 21 |
EVODEX.1-M385 - Mass Difference
324.09102999999993
EVODEX.1-E1189 - Reaction Operator E
[#7](-[#6]1:[#7]:[#6]2:[#6](:[#7]:[#6](-[H]):[#7]:2-[#6@]2(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:69]-[#15:70])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-2(-[#8]-[H])-[H]):[#6](=[#8]):[#7]:1-[H])(-[H])-[H].[#8:81]=[#6:82](-[#8]-[H])-[#6:84]>>[#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]-[#6:82](=[#8:81])-[#6:84])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])(-[H])-[H].[#8:69](-[#15:70])-[H]
EVODEX.1-C776 - Reaction Operator C
[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](=[#8]):[#7](-[H]):[#6](-[#7](-[H])-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:69].[H]-[#8]-[#6:82]>>[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]-[#6:82])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8:69]
EVODEX.1-N987 - Reaction Operator N
[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](=[#8]):[#7](-[H]):[#6](-[#7](-[H])-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:69]-[#15:70].[H]-[#8]-[#6:82](=[#8:81])-[#6:84]>>[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]-[#6:82](=[#8:81])-[#6:84])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8:69]-[#15:70]
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-R7242
[H][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:124])([H:125])[H:126])([C:3]([H:91])([H:92])[H:93])[C:4]([O:5][P:6](=[O:7])([O:8][H:94])[O:9][P:10](=[O:11])([O:12][H:95])[O:13][C:14]([C@@:15]1([H:96])[O:16][C@:17]([N:18]2:[C:19]([H:97]):[N:20]:[C:21]3:[C:22]([N:23]([H:98])[H:99]):[N:24]:[C:25]([H:100]):[N:26]:[C:27]:2:3)([H:101])[C@@:28]([O:29][H:102])([H:103])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:104])[O:35][H:105])[H:106])([H:107])[H:108])([H:109])[H:110])([O:37][H:111])[H:123])=[O:39])[H:122])([H:120])[H:121])([H:118])[H:119])=[O:44])[H:117])([H:115])[H:116])([H:113])[H:114].[C:49]([C:50]([C:51]([C:52]([C:53]([C:54]([C:55]([C:56](=[O:57])[O:58][H:127])([H:128])[H:129])([H:130])[H:131])([H:132])[H:133])([H:134])[H:135])([H:136])[H:137])([H:138])[H:139])([H:140])([H:141])[H:142].[N:59]([C:60]1:[N:61]:[C:62]2:[C:63](:[N:64]:[C:65]([H:143]):[N:66]:2[C@:67]2([H:144])[O:68][C@@:69]([C:70]([O:71][P:72](=[O:73])([O:74][H:145])[O:75][P:76](=[O:77])([O:78][H:146])[O:79][P:80](=[O:81])([O:82][H:147])[O:83][H:148])([H:149])[H:150])([H:151])[C@:84]([O:85][H:152])([H:153])[C@:86]2([O:87][H:154])[H:155]):[C:88](=[O:89]):[N:90]:1[H:156])([H:157])[H:158]>>[C:1]([C:2]([C:3]([H:91])([H:92])[H:93])([C:4]([O:5][P:6](=[O:7])([O:8][H:94])[O:9][P:10](=[O:11])([O:12][H:95])[O:13][C:14]([C@@:15]1([H:96])[O:16][C@:17]([N:18]2:[C:19]([H:97]):[N:20]:[C:21]3:[C:22]([N:23]([H:98])[H:99]):[N:24]:[C:25]([H:100]):[N:26]:[C:27]:2:3)([H:101])[C@@:28]([O:29][H:102])([H:103])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:104])[O:35][H:105])[H:106])([H:107])[H:108])([H:109])[H:110])[C@@:36]([O:37][H:111])([C:38](=[O:39])[N:40]([C:41]([C:42]([C:43](=[O:44])[N:45]([C:46]([C:47]([S:48][C:56]([C:55]([C:54]([C:53]([C:52]([C:51]([C:50]([C:49]([H:140])([H:141])[H:142])([H:138])[H:139])([H:136])[H:137])([H:134])[H:135])([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])=[O:57])([H:113])[H:114])([H:115])[H:116])[H:117])([H:118])[H:119])([H:120])[H:121])[H:122])[H:123])([H:124])([H:125])[H:126].[O:58]([P:76]([O:75][P:72]([O:71][C:70]([C@@:69]1([H:151])[O:68][C@:67]([N:66]2:[C:62]3:[N:61]:[C:60]([N:59]([H:157])[H:158]):[N:90]([H:156]):[C:88](=[O:89]):[C:63]:3:[N:64]:[C:65]:2[H:143])([H:144])[C@@:86]([O:87][H:154])([H:155])[C@@:84]1([O:85][H:152])[H:153])([H:149])[H:150])(=[O:73])[O:74][H:145])(=[O:77])[O:78][H:146])[H:127].[H][O:79][P:80](=[O:81])([O:82][H:147])[O:83][H:148]