SMIRKS
[N:48]([C:49]1:[N:50]:[C:51]([H:80]):[N:52]:[C:53]2:[C:54]:1:[N:55]:[C:56]([H:81]):[N:57]:2[C@:58]1([H:82])[O:59][C@@:60]([C:61]([O:62][P:63](=[O:64])([O:65][H:83])[O:66][P:67](=[O:68])([O:69][H:84])[O:70][H:85])([H:86])[H:87])([H:88])[C@:71]([O:72][H:89])([H:90])[C@:73]1([O:74][H:91])[H:92])([H:93])[H:94].[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[C:27]([C:26]([C:25]([C@:24]([N:23]([C:21]([C:20]([C:19]([C:18]([N:17]([C:15]([C:14]1:[C:13]([H:97]):[C:12]([H:96]):[C:11]([N:10]([C:9]([C:8]2:[N:7]:[C:6]3:[C:4](=[O:5]):[N:3]([H:95]):[C:2](=[N:1][H:127]):[N:47]([H:126]):[C:46]:3:[N:45]:[C:44]:2[H:125])([H:123])[H:124])[H:122]):[C:43]([H:121]):[C:42]:1[H:120])=[O:16])[H:119])([H:117])[H:118])([H:115])[H:116])([H:113])[H:114])=[O:22])[H:112])([C:39](=[O:40])[O:41][H:110])[H:111])([H:108])[H:109])([H:106])[H:107])=[O:28].[H][O:77][P:76](=[O:75])([O:78][H:129])[O:79][H:130]>>[N:48]([C:49]1:[N:50]:[C:51]([H:80]):[N:52]:[C:53]2:[C:54]:1:[N:55]:[C:56]([H:81]):[N:57]:2[C@:58]1([H:82])[O:59][C@@:60]([C:61]([O:62][P:63](=[O:64])([O:65][H:83])[O:66][P:67](=[O:68])([O:70][H:85])[O:77][P:76](=[O:75])([O:78][H:129])[O:79][H:130])([H:86])[H:87])([H:88])[C@:71]([O:72][H:89])([H:90])[C@:73]1([O:74][H:91])[H:92])([H:93])[H:94].[N:1](=[C:2]1:[N:3]([H:95]):[C:4](=[O:5]):[C:6]2:[N:7]:[C:8]([C:9]([N:10]([C:11]3:[C:12]([H:96]):[C:13]([H:97]):[C:14]([C:15](=[O:16])[N:17]([C:18]([C:19]([C:20]([C:21](=[O:22])[N:23]([C@@:24]([C:25]([C:26]([C:27](=[O:28])[O:69][H:84])([H:106])[H:107])([H:108])[H:109])([C:39](=[O:40])[O:41][H:110])[H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:119]):[C:42]([H:120]):[C:43]:3[H:121])[H:122])([H:123])[H:124]):[C:44]([H:125]):[N:45]:[C:46]:2:[N:47]:1[H:126])[H:127]
Derived Operators
EVODEX.1-F279 - Elemental Balance
| O | -4 |
| C | -5 |
| N | -1 |
| H | -9 |
EVODEX.1-M36 - Mass Difference
-147.05317
EVODEX.1-E1036 - Reaction Operator E
[#6:47](-[#6@@:45])(=[#8:48])-[#7](-[#6@](-[#6](-[#6](-[#6](=[#8])-[#8]-[H])(-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].[#8:77]-[#15:78](=[#8:79])(-[#8:80]-[H:138])-[#8:81].[#15:87]-[#8:88]-[H]>>[#6:47](-[#6@@:45])(=[#8:48])-[#8:80]-[H:138].[#8:77]-[#15:78](=[#8:79])(-[#8:81])-[#8:88]-[#15:87]
EVODEX.1-C938 - Reaction Operator C
([H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:47].[#6@:38]).[#15:78]-[#8:80].[H]-[#8:88]>>([#6:47]-[#8:80].[#6@@:38]).[#15:78]-[#8:88]
EVODEX.1-N1283 - Reaction Operator N
[#8:66]-[#15:67](=[#8:68])(-[#8:69]-[H:84])-[#8:70].[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:27](-[#6:26]-[#6:25]-[#6@:24](-[#7:23])(-[#6:39])-[H:111])=[#8:28].[H]-[#8:77]-[#15:76]>>[#8:66]-[#15:67](=[#8:68])(-[#8:70])-[#8:77]-[#15:76].[#7:23]-[#6@@:24](-[#6:25]-[#6:26]-[#6:27](=[#8:28])-[#8:69]-[H:84])(-[#6:39])-[H:111]
EVODEX.1-Em805 - Reaction Operator Em
[#6]-[#7](-[H])-[#6:47](-[#6:45])=[#8:48].[#8:77]-[#15:78](=[#8:79])(-[#8:80])-[#8:81].[H]-[#8:88]-[#15:87]>>[#6:45]-[#6:47](=[#8:48])-[#8:80].[#8:77]-[#15:78](=[#8:79])(-[#8:81])-[#8:88]-[#15:87]
EVODEX.1-Cm324 - Reaction Operator Cm
[#7]-[#6:47].[#15:78]-[#8:80].[H]-[#8:88]>>[#6:47]-[#8:80].[#15:78]-[#8:88]
EVODEX.1-Nm721 - Reaction Operator Nm
[#6]-[#7](-[H])-[#6:47](-[#6:45])=[#8:48].[#8:77]-[#15:78](=[#8:79])(-[#8:80])-[#8:81].[H]-[#8:88]-[#15:87]>>[#6:45]-[#6:47](=[#8:48])-[#8:80].[#8:77]-[#15:78](=[#8:79])(-[#8:81])-[#8:88]-[#15:87]
Source Full Reactions
EVODEX.1-R7650
[N:48]([C:49]1:[N:50]:[C:51]([H:80]):[N:52]:[C:53]2:[C:54]:1:[N:55]:[C:56]([H:81]):[N:57]:2[C@:58]1([H:82])[O:59][C@@:60]([C:61]([O:62][P:63](=[O:64])([O:65][H:83])[O:66][P:67](=[O:68])([O:69][H:84])[O:70][H:85])([H:86])[H:87])([H:88])[C@:71]([O:72][H:89])([H:90])[C@:73]1([O:74][H:91])[H:92])([H:93])[H:94].[N:1](=[C:2]1:[N:3]([H:95]):[C:4](=[O:5]):[C:6]2:[N:7]:[C:8]([C:9]([N:10]([C:11]3:[C:12]([H:96]):[C:13]([H:97]):[C:14]([C:15](=[O:16])[N:17]([C:18]([C:19]([C:20]([C:21](=[O:22])[N:23]([C@@:24]([C:25]([C:26]([C:27](=[O:28])[N:29]([C@@:30]([C:31]([C:32]([C:33](=[O:34])[O:35][H:98])([H:99])[H:100])([H:101])[H:102])([C:36](=[O:37])[O:38][H:103])[H:104])[H:105])([H:106])[H:107])([H:108])[H:109])([C:39](=[O:40])[O:41][H:110])[H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:119]):[C:42]([H:120]):[C:43]:3[H:121])[H:122])([H:123])[H:124]):[C:44]([H:125]):[N:45]:[C:46]:2:[N:47]:1[H:126])[H:127].[H][O:77][P:76](=[O:75])([O:78][H:129])[O:79][H:130]>>[H][N:29]([C@@:30]([C:31]([C:32]([C:33](=[O:34])[O:35][H:98])([H:99])[H:100])([H:101])[H:102])([C:36](=[O:37])[O:38][H:103])[H:104])[H:105].[N:48]([C:49]1:[N:50]:[C:51]([H:80]):[N:52]:[C:53]2:[C:54]:1:[N:55]:[C:56]([H:81]):[N:57]:2[C@:58]1([H:82])[O:59][C@@:60]([C:61]([O:62][P:63](=[O:64])([O:65][H:83])[O:66][P:67](=[O:68])([O:70][H:85])[O:77][P:76](=[O:75])([O:78][H:129])[O:79][H:130])([H:86])[H:87])([H:88])[C@:71]([O:72][H:89])([H:90])[C@:73]1([O:74][H:91])[H:92])([H:93])[H:94].[N:1](=[C:2]1:[N:3]([H:95]):[C:4](=[O:5]):[C:6]2:[N:7]:[C:8]([C:9]([N:10]([C:11]3:[C:12]([H:96]):[C:13]([H:97]):[C:14]([C:15](=[O:16])[N:17]([C:18]([C:19]([C:20]([C:21](=[O:22])[N:23]([C@@:24]([C:25]([C:26]([C:27](=[O:28])[O:69][H:84])([H:106])[H:107])([H:108])[H:109])([C:39](=[O:40])[O:41][H:110])[H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:119]):[C:42]([H:120]):[C:43]:3[H:121])[H:122])([H:123])[H:124]):[C:44]([H:125]):[N:45]:[C:46]:2:[N:47]:1[H:126])[H:127]