SMIRKS
[H]O[C:27]([C:26]([C:25]([C@:24]([N:23]([C:21]([C:20]1:[C:19]([H:84]):[C:18]([H:83]):[C:17]([N:2]([C:1]([H:95])([H:96])[H:97])[C:3]([C:4]2:[N:5]:[C:6]3:[C:7]([N:8]([H:76])[H:77]):[N:9]([H:78]):[C:10](=[N:11][H:79]):[N:12]([H:80]):[C:13]3:[N:14]:[C:15]:2=[O:16])([H:81])[H:82]):[C:34]([H:94]):[C:33]:1[H:93])=[O:22])[H:92])([C:30](=[O:31])[O:32][H:90])[H:91])([H:88])[H:89])([H:86])[H:87])=[O:28].[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:67][P:68](=[O:69])([O:70][H:112])[O:71][H:113]>>[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]1:[C:19]([H:84]):[C:18]([H:83]):[C:17]([N:2]([C:1]([H:95])([H:96])[H:97])[C:3]([C:4]2:[N:5]:[C:6]3:[C:7]([N:8]([H:76])[H:77]):[N:9]([H:78]):[C:10](=[N:11][H:79]):[N:12]([H:80]):[C:13]3:[N:14]:[C:15]:2=[O:16])([H:81])[H:82]):[C:34]([H:94]):[C:33]:1[H:93])=[O:22])[H:92])([C:30](=[O:31])[O:32][H:90])[H:91])([H:88])[H:89])([H:86])[H:87])=[O:28].[H][O:67][P:68](=[O:69])([O:70][H:112])[O:71][H:113]
Derived Operators
EVODEX.1-F457 - Elemental Balance
| P | -2 |
| O | -6 |
| C | -5 |
| N | -4 |
| H | -6 |
EVODEX.1-M162 - Mass Difference
-279.97638
EVODEX.1-E1267 - Reaction Operator E
[#6:27](-[#6@@:25])(=[#8:28])-[#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]-[#15](=[#8])(-[#8]-[H])-[#8:62]-[#15:63])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]>>[#6:27](-[#6@@:25])(=[#8:28])-[#7](-[#6@@](-[#6](-[#6](-[#6](=[#8])-[#8]-[H])(-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].[#8:62](-[#15:63])-[H]
EVODEX.1-C804 - Reaction Operator C
[H]-[#8]-[#6:45].[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])-[#8:86]>>[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:45].[H]-[#8:86]
EVODEX.1-N1015 - Reaction Operator N
[H]-[#8]-[#6:45](-[#6@@:39])=[#8:46].[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])-[#8:86]-[#15:87]>>[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:45](-[#6@@:39])=[#8:46].[H]-[#8:86]-[#15:87]
EVODEX.1-Em23 - Reaction Operator Em
[H]-[#8]-[#6:42](-[#6:40])=[#8:43].[#8]-[#15](=[#8])(-[#8])-[#8:75]-[#15:76]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[H]-[#8:75]-[#15:76]
EVODEX.1-Nm23 - Reaction Operator Nm
[H]-[#8]-[#6:42](-[#6:40])=[#8:43].[#8]-[#15](=[#8])(-[#8])-[#8:75]-[#15:76]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[H]-[#8:75]-[#15:76]
Source Full Reactions
EVODEX.1-R7640
[C:1]([N:2]([C:3]([C:4]1:[N:5]:[C:6]2:[C:7]([N:8]([H:76])[H:77]):[N:9]([H:78]):[C:10](=[N:11][H:79]):[N:12]([H:80]):[C:13]2:[N:14]:[C:15]:1=[O:16])([H:81])[H:82])[C:17]1:[C:18]([H:83]):[C:19]([H:84]):[C:20]([C:21](=[O:22])[N:23]([C@@:24]([C:25]([C:26]([C:27](=[O:28])[O:29][H:85])([H:86])[H:87])([H:88])[H:89])([C:30](=[O:31])[O:32][H:90])[H:91])[H:92]):[C:33]([H:93]):[C:34]:1[H:94])([H:95])([H:96])[H:97].[H][N:35]([C@@:36]([C:37]([C:38]([C:39](=[O:40])[O:41][H:98])([H:99])[H:100])([H:101])[H:102])([C:42](=[O:43])[O:44][H:103])[H:104])[H:105].[N:45]([C:46]1:[N:47]:[C:48]([H:107]):[N:49]:[C:50]2:[C:51]:1:[N:52]:[C:53]([H:108]):[N:54]:2[C@:55]1([H:109])[O:56][C@@:57]([C:58]([O:59][P:60](=[O:61])([O:62][H:110])[O:63][P:64](=[O:65])([O:66][H:111])[O:67][P:68](=[O:69])([O:70][H:112])[O:71][H:113])([H:114])[H:115])([H:116])[C@:72]([O:73][H:117])([H:118])[C@:74]1([O:75][H:119])[H:120])([H:121])[H:122]>>[C:1]([N:2]([C:3]([C:4]1:[N:5]:[C:6]2:[C:7]([N:8]([H:76])[H:77]):[N:9]([H:78]):[C:10](=[N:11][H:79]):[N:12]([H:80]):[C:13]2:[N:14]:[C:15]:1=[O:16])([H:81])[H:82])[C:17]1:[C:18]([H:83]):[C:19]([H:84]):[C:20]([C:21](=[O:22])[N:23]([C@@:24]([C:25]([C:26]([C:27](=[O:28])[N:35]([C@@:36]([C:37]([C:38]([C:39](=[O:40])[O:41][H:98])([H:99])[H:100])([H:101])[H:102])([C:42](=[O:43])[O:44][H:103])[H:104])[H:105])([H:86])[H:87])([H:88])[H:89])([C:30](=[O:31])[O:32][H:90])[H:91])[H:92]):[C:33]([H:93]):[C:34]:1[H:94])([H:95])([H:96])[H:97].[O:29]([P:64]([O:63][P:60]([O:59][C:58]([C@@:57]1([H:116])[O:56][C@:55]([N:54]2:[C:50]3:[N:49]:[C:48]([H:107]):[N:47]:[C:46]([N:45]([H:121])[H:122]):[C:51]:3:[N:52]:[C:53]:2[H:108])([H:109])[C@@:74]([O:75][H:119])([H:120])[C@@:72]1([O:73][H:117])[H:118])([H:114])[H:115])(=[O:61])[O:62][H:110])(=[O:65])[O:66][H:111])[H:85].[H][O:67][P:68](=[O:69])([O:70][H:112])[O:71][H:113]