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])OP(=O)(O[H])O[P:77](=[O:78])([O:79][H:90])[O:80][H:91].[H][O:32][C:31]([C@:30]([N:29]([C:27]([C@@:24]([N:23]([C:21]([C:13]([N:12]([C:10]([C:8]([C:7]([C:6]([C:5]([N:4]([C:2](=[N:1][H:150])[N:3]([H:101])[H:102])[H:149])([H:147])[H:148])([H:145])[H:146])([H:143])[H:144])([N:9]([H:103])[H:104])[H:142])=[O:11])[H:141])([C:14]([C:15]([C:16]([N:17]([C:18](=[N:19][H:105])[N:20]([H:106])[H:107])[H:108])([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])[H:140])=[O:22])[H:139])([C:25]([O:26][H:115])([H:116])[H:117])[H:138])=[O:28])[H:137])([C:33](=[O:34])[N:35]([C@@:36]([C:37]([O:38][H:121])([H:122])[H:123])([C:39](=[O:40])[N:41]([C@@:42]([C:43]([C:44]1:[C:45]([H:124]):[C:46]([H:125]):[C:47]([O:48][H:126]):[C:49]([H:127]):[C:50]:1[H:128])([H:129])[H:130])([C:51](=[O:52])[O:53][H:131])[H:132])[H:133])[H:134])[H:135])[H:136])([H:119])[H:120]>>[N:1](=[C:2]([N:3]([H:101])[H:102])[N:4]([C:5]([C:6]([C:7]([C:8]([N:9]([H:103])[H:104])([C:10](=[O:11])[N:12]([C:13]([C:14]([C:15]([C:16]([N:17]([C:18](=[N:19][H:105])[N:20]([H:106])[H:107])[H:108])([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([C:21](=[O:22])[N:23]([C@@:24]([C:25]([O:26][H:115])([H:116])[H:117])([C:27](=[O:28])[N:29]([C@@:30]([C:31]([O:32][P:77](=[O:78])([O:79][H:90])[O:80][H:91])([H:119])[H:120])([C:33](=[O:34])[N:35]([C@@:36]([C:37]([O:38][H:121])([H:122])[H:123])([C:39](=[O:40])[N:41]([C@@:42]([C:43]([C:44]1:[C:45]([H:124]):[C:46]([H:125]):[C:47]([O:48][H:126]):[C:49]([H:127]):[C:50]:1[H:128])([H:129])[H:130])([C:51](=[O:52])[O:53][H:131])[H:132])[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]
Derived Operators
EVODEX.1-F125 - Elemental Balance
| P | -2 |
| O | -10 |
| C | -10 |
| N | -5 |
| H | -15 |
EVODEX.1-M11 - Mass Difference
-427.02955
EVODEX.1-E754 - Reaction Operator E
[#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]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:83](=[#8:84])(-[#8:85])-[#8:86])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H].[#6:53]-[#8:55]-[H]>>[#6:53]-[#8:55]-[#15:83](=[#8:84])(-[#8:85])-[#8:86]
EVODEX.1-C969 - Reaction Operator C
[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]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:77].([H]-[#8:32].[#6@:30])>>([#8:32]-[#15:77].[#6@@:30])
EVODEX.1-N1666 - Reaction Operator N
[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]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:77](=[#8:78])(-[#8:79])-[#8:80].[H]-[#8:32]-[#6:31]-[#6@:30](-[#7:29])(-[#6:33])-[H:136]>>[#7:29]-[#6@@:30](-[#6:31]-[#8:32]-[#15:77](=[#8:78])(-[#8:79])-[#8:80])(-[#6:33])-[H:136]
EVODEX.1-Em5 - Reaction Operator Em
[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]
EVODEX.1-Nm6 - Reaction Operator Nm
[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]
Source Full Reactions
EVODEX.1-R4163
[N:54]([C:55]1:[N:56]:[C:57]([H:85]):[N:58]:[C:59]2:[C:60]:1:[N:61]:[C:62]([H:86]):[N:63]:2[C@:64]1([H:87])[O:65][C@@:66]([C:67]([O:68][P:69](=[O:70])([O:71][H:88])[O:72][P:73](=[O:74])([O:75][H:89])[O:76][P:77](=[O:78])([O:79][H:90])[O:80][H:91])([H:92])[H:93])([H:94])[C@:81]([O:82][H:95])([H:96])[C@:83]1([O:84][H:97])[H:98])([H:99])[H:100].[H][O:32][C:31]([C@:30]([N:29]([C:27]([C@@:24]([N:23]([C:21]([C:13]([N:12]([C:10]([C:8]([C:7]([C:6]([C:5]([N:4]([C:2](=[N:1][H:150])[N:3]([H:101])[H:102])[H:149])([H:147])[H:148])([H:145])[H:146])([H:143])[H:144])([N:9]([H:103])[H:104])[H:142])=[O:11])[H:141])([C:14]([C:15]([C:16]([N:17]([C:18](=[N:19][H:105])[N:20]([H:106])[H:107])[H:108])([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])[H:140])=[O:22])[H:139])([C:25]([O:26][H:115])([H:116])[H:117])[H:138])=[O:28])[H:137])([C:33](=[O:34])[N:35]([C@@:36]([C:37]([O:38][H:121])([H:122])[H:123])([C:39](=[O:40])[N:41]([C@@:42]([C:43]([C:44]1:[C:45]([H:124]):[C:46]([H:125]):[C:47]([O:48][H:126]):[C:49]([H:127]):[C:50]:1[H:128])([H:129])[H:130])([C:51](=[O:52])[O:53][H:131])[H:132])[H:133])[H:134])[H:135])[H:136])([H:119])[H:120]>>[H][O:76][P:73]([O:72][P:69]([O:68][C:67]([C@@:66]1([H:94])[O:65][C@:64]([N:63]2:[C:59]3:[N:58]:[C:57]([H:85]):[N:56]:[C:55]([N:54]([H:99])[H:100]):[C:60]:3:[N:61]:[C:62]:2[H:86])([H:87])[C@@:83]([O:84][H:97])([H:98])[C@@:81]1([O:82][H:95])[H:96])([H:92])[H:93])(=[O:70])[O:71][H:88])(=[O:74])[O:75][H:89].[N:1](=[C:2]([N:3]([H:101])[H:102])[N:4]([C:5]([C:6]([C:7]([C:8]([N:9]([H:103])[H:104])([C:10](=[O:11])[N:12]([C:13]([C:14]([C:15]([C:16]([N:17]([C:18](=[N:19][H:105])[N:20]([H:106])[H:107])[H:108])([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([C:21](=[O:22])[N:23]([C@@:24]([C:25]([O:26][H:115])([H:116])[H:117])([C:27](=[O:28])[N:29]([C@@:30]([C:31]([O:32][P:77](=[O:78])([O:79][H:90])[O:80][H:91])([H:119])[H:120])([C:33](=[O:34])[N:35]([C@@:36]([C:37]([O:38][H:121])([H:122])[H:123])([C:39](=[O:40])[N:41]([C@@:42]([C:43]([C:44]1:[C:45]([H:124]):[C:46]([H:125]):[C:47]([O:48][H:126]):[C:49]([H:127]):[C:50]:1[H:128])([H:129])[H:130])([C:51](=[O:52])[O:53][H:131])[H:132])[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]