SMIRKS
[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:67][P:68](=[O:69])([O:70][H:128])[O:71][P:72](=[O:73])([O:74][H:129])[O:75][H:130].[H]O[C:81](=[O:80])[C:83]([C:84](=[O:85])[C:86]([S:87][H:141])([H:142])[H:143])([H:144])[H:145]>>[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:81](=[O:80])[C:83]([C:84](=[O:85])[C:86]([S:87][H:141])([H:142])[H:143])([H:144])[H:145])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H][O:67][P:68](=[O:69])([O:70][H:128])[O:71][P:72](=[O:73])([O:74][H:129])[O:75][H:130]
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-R7316
[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:121])([H:122])[H:123])([C:3]([H:88])([H:89])[H:90])[C:4]([O:5][P:6](=[O:7])([O:8][H:91])[O:9][P:10](=[O:11])([O:12][H:92])[O:13][C:14]([C@@:15]1([H:93])[O:16][C@:17]([N:18]2:[C:19]([H:94]):[N:20]:[C:21]3:[C:22]([N:23]([H:95])[H:96]):[N:24]:[C:25]([H:97]):[N:26]:[C:27]:2:3)([H:98])[C@@:28]([O:29][H:99])([H:100])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:101])[O:35][H:102])[H:103])([H:104])[H:105])([H:106])[H:107])([O:37][H:108])[H:120])=[O:39])[H:119])([H:117])[H:118])([H:115])[H:116])=[O:44])[H:114])([H:112])[H:113])([H:110])[H:111].[N:49]([C:50]1:[N:51]:[C:52]([H:124]):[N:53]:[C:54]2:[C:55]:1:[N:56]:[C:57]([H:125]):[N:58]:2[C@:59]1([H:126])[O:60][C@@:61]([C:62]([O:63][P:64](=[O:65])([O:66][H:127])[O:67][P:68](=[O:69])([O:70][H:128])[O:71][P:72](=[O:73])([O:74][H:129])[O:75][H:130])([H:131])[H:132])([H:133])[C@:76]([O:77][H:134])([H:135])[C@:78]1([O:79][H:136])[H:137])([H:138])[H:139].[O:80]=[C:81]([O:82][H:140])[C:83]([C:84](=[O:85])[C:86]([S:87][H:141])([H:142])[H:143])([H:144])[H:145]>>[C:1]([C:2]([C:3]([H:88])([H:89])[H:90])([C:4]([O:5][P:6](=[O:7])([O:8][H:91])[O:9][P:10](=[O:11])([O:12][H:92])[O:13][C:14]([C@@:15]1([H:93])[O:16][C@:17]([N:18]2:[C:19]([H:94]):[N:20]:[C:21]3:[C:22]([N:23]([H:95])[H:96]):[N:24]:[C:25]([H:97]):[N:26]:[C:27]:2:3)([H:98])[C@@:28]([O:29][H:99])([H:100])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:101])[O:35][H:102])[H:103])([H:104])[H:105])([H:106])[H:107])[C@@:36]([O:37][H:108])([C:38](=[O:39])[N:40]([C:41]([C:42]([C:43](=[O:44])[N:45]([C:46]([C:47]([S:48][C:81](=[O:80])[C:83]([C:84](=[O:85])[C:86]([S:87][H:141])([H:142])[H:143])([H:144])[H:145])([H:110])[H:111])([H:112])[H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:119])[H:120])([H:121])([H:122])[H:123].[N:49]([C:50]1:[N:51]:[C:52]([H:124]):[N:53]:[C:54]2:[C:55]:1:[N:56]:[C:57]([H:125]):[N:58]:2[C@:59]1([H:126])[O:60][C@@:61]([C:62]([O:63][P:64](=[O:65])([O:66][H:127])[O:82][H:140])([H:131])[H:132])([H:133])[C@:76]([O:77][H:134])([H:135])[C@:78]1([O:79][H:136])[H:137])([H:138])[H:139].[H][O:67][P:68](=[O:69])([O:70][H:128])[O:71][P:72](=[O:73])([O:74][H:129])[O:75][H:130]