SMIRKS
[H]N=C1:C([H]):C([H]):N([C@]2([H])O[C@]([H])(C([H])([H])OP(=O)(O[H])[O:29][P:26]([O:25][C:24]([C@:23]([C:22]([O:21][C:20]([C:19]([C@@:17]([C:16]([C:15]([C:14]([C@@:12]([C:11]([C:10]([C:9]([C@@:7]([C:6]([C:5]([C:4]([C:2]([C:1]([H:176])([H:177])[H:178])([C:3]([H:78])([H:79])[H:80])[H:175])([H:173])[H:174])([H:171])[H:172])([H:169])[H:170])([C:8]([H:81])([H:82])[H:83])[H:168])([H:166])[H:167])([H:164])[H:165])([H:162])[H:163])([C:13]([H:84])([H:85])[H:86])[H:161])([H:159])[H:160])([H:157])[H:158])([H:155])[H:156])([C:18]([H:87])([H:88])[H:89])[H:154])([H:152])[H:153])([H:150])[H:151])([H:148])[H:149])([O:50][C:51]([C:52]([C@:53]([C:54]([H:106])([H:107])[H:108])([C:55]([C:56]([C:57]([C@:58]([C:59]([H:109])([H:110])[H:111])([C:60]([C:61]([C:62]([C@:63]([C:64]([H:112])([H:113])[H:114])([C:65]([C:66]([C:67]([C:68]([C:69]([H:115])([H:116])[H:117])([C:70]([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])([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:104])[H:105])(=[O:27])[O:28][H:90])[C@@]([H])(O[H])[C@@]2([H])O[H]):C(=O):N:1[H]>>[H][O:29][P:26]([O:25][C:24]([C@:23]([C:22]([O:21][C:20]([C:19]([C@@:17]([C:16]([C:15]([C:14]([C@@:12]([C:11]([C:10]([C:9]([C@@:7]([C:6]([C:5]([C:4]([C:2]([C:1]([H:176])([H:177])[H:178])([C:3]([H:78])([H:79])[H:80])[H:175])([H:173])[H:174])([H:171])[H:172])([H:169])[H:170])([C:8]([H:81])([H:82])[H:83])[H:168])([H:166])[H:167])([H:164])[H:165])([H:162])[H:163])([C:13]([H:84])([H:85])[H:86])[H:161])([H:159])[H:160])([H:157])[H:158])([H:155])[H:156])([C:18]([H:87])([H:88])[H:89])[H:154])([H:152])[H:153])([H:150])[H:151])([H:148])[H:149])([O:50][C:51]([C:52]([C@:53]([C:54]([H:106])([H:107])[H:108])([C:55]([C:56]([C:57]([C@:58]([C:59]([H:109])([H:110])[H:111])([C:60]([C:61]([C:62]([C@:63]([C:64]([H:112])([H:113])[H:114])([C:65]([C:66]([C:67]([C:68]([C:69]([H:115])([H:116])[H:117])([C:70]([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])([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:104])[H:105])(=[O:27])[O:28][H:90]
Derived Operators
EVODEX.1-F458 - Elemental Balance
| P | -1 |
| O | -7 |
| C | -9 |
| N | -3 |
| H | -12 |
EVODEX.1-M440 - Mass Difference
-305.04136
EVODEX.1-E1268 - Reaction Operator E
[#15:74]-[#8:77]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[#6@@]1(-[H])-[#8]-[#6@](-[#7]2:[#6](-[H]):[#6](-[H]):[#6](-[#7](-[H])-[H]):[#7]:[#6]:2=[#8])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[H])-[H])(-[H])-[H]>>[#15:74]-[#8:77]-[H]
EVODEX.1-C479 - Reaction Operator C
[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#6](-[H]):[#6](-[#7](-[H])-[H]):[#7]:[#6]:2=[#8])-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:77]>>[H]-[#8:77]
EVODEX.1-N583 - Reaction Operator N
[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#6](-[H]):[#6](-[#7](-[H])-[H]):[#7]:[#6]:2=[#8])-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:77]-[#15:74]>>[H]-[#8:77]-[#15:74]
EVODEX.1-Em35 - Reaction Operator Em
[#8]-[#15](=[#8])(-[#8])-[#8:50]-[#15:51]>>[H]-[#8:50]-[#15:51]
EVODEX.1-Nm37 - Reaction Operator Nm
[#8]-[#15](=[#8])(-[#8])-[#8:50]-[#15:51]>>[H]-[#8:50]-[#15:51]
Source Full Reactions
EVODEX.1-R4539
[C:1]([C:2]([C:3]([H:78])([H:79])[H:80])([C:4]([C:5]([C:6]([C@@:7]([C:8]([H:81])([H:82])[H:83])([C:9]([C:10]([C:11]([C@@:12]([C:13]([H:84])([H:85])[H:86])([C:14]([C:15]([C:16]([C@@:17]([C:18]([H:87])([H:88])[H:89])([C:19]([C:20]([O:21][C:22]([C@@:23]([C:24]([O:25][P:26](=[O:27])([O:28][H:90])[O:29][P:30](=[O:31])([O:32][H:91])[O:33][C:34]([C@@:35]1([H:92])[O:36][C@:37]([N:38]2:[C:39]([H:93]):[C:40]([H:94]):[C:41](=[N:42][H:95]):[N:43]([H:96]):[C:44]:2=[O:45])([H:97])[C@@:46]([O:47][H:98])([H:99])[C@@:48]1([O:49][H:100])[H:101])([H:102])[H:103])([H:104])[H:105])([O:50][C:51]([C:52]([C@:53]([C:54]([H:106])([H:107])[H:108])([C:55]([C:56]([C:57]([C@:58]([C:59]([H:109])([H:110])[H:111])([C:60]([C:61]([C:62]([C@:63]([C:64]([H:112])([H:113])[H:114])([C:65]([C:66]([C:67]([C:68]([C:69]([H:115])([H:116])[H:117])([C:70]([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])([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])[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:164])[H:165])([H:166])[H:167])[H:168])([H:169])[H:170])([H:171])[H:172])([H:173])[H:174])[H:175])([H:176])([H:177])[H:178].[H][O:74][C:73]([C@:72]([N:71]([H:184])[H:185])([C:75](=[O:76])[O:77][H:182])[H:183])([H:180])[H:181]>>[H][O:29][P:26]([O:25][C:24]([C@:23]([C:22]([O:21][C:20]([C:19]([C@@:17]([C:16]([C:15]([C:14]([C@@:12]([C:11]([C:10]([C:9]([C@@:7]([C:6]([C:5]([C:4]([C:2]([C:1]([H:176])([H:177])[H:178])([C:3]([H:78])([H:79])[H:80])[H:175])([H:173])[H:174])([H:171])[H:172])([H:169])[H:170])([C:8]([H:81])([H:82])[H:83])[H:168])([H:166])[H:167])([H:164])[H:165])([H:162])[H:163])([C:13]([H:84])([H:85])[H:86])[H:161])([H:159])[H:160])([H:157])[H:158])([H:155])[H:156])([C:18]([H:87])([H:88])[H:89])[H:154])([H:152])[H:153])([H:150])[H:151])([H:148])[H:149])([O:50][C:51]([C:52]([C@:53]([C:54]([H:106])([H:107])[H:108])([C:55]([C:56]([C:57]([C@:58]([C:59]([H:109])([H:110])[H:111])([C:60]([C:61]([C:62]([C@:63]([C:64]([H:112])([H:113])[H:114])([C:65]([C:66]([C:67]([C:68]([C:69]([H:115])([H:116])[H:117])([C:70]([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])([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:104])[H:105])(=[O:27])[O:28][H:90].[P:30](=[O:31])([O:32][H:91])([O:33][C:34]([C@@:35]1([H:92])[O:36][C@:37]([N:38]2:[C:39]([H:93]):[C:40]([H:94]):[C:41](=[N:42][H:95]):[N:43]([H:96]):[C:44]:2=[O:45])([H:97])[C@@:46]([O:47][H:98])([H:99])[C@@:48]1([O:49][H:100])[H:101])([H:102])[H:103])[O:74][C:73]([C@:72]([N:71]([H:184])[H:185])([C:75](=[O:76])[O:77][H:182])[H:183])([H:180])[H:181]