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:65][H:80].[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[C:25]([C:24]([C:23]([C@:22]([N:21]([C:19]([C:18]1:[C:17]([H:95]):[C:16]([H:94]):[C:15]([N:14]([C:13]([C@:12]2([H:116])[N:9]([C:10](=[O:11])[H:93])[C:5]3:[C:4](:[N:3]([H:91]):[C:2](=[N:1][H:120]):[N:8]([H:92]):[C:6]:3=[O:7])[N:43]([H:119])[C:42]2([H:117])[H:118])([H:114])[H:115])[H:113]):[C:41]([H:112]):[C:40]:1[H:111])=[O:20])[H:110])([C:37](=[O:38])[O:39][H:108])[H:109])([H:106])[H:107])([H:104])[H:105])=[O:26]>>[N:1](=[C:2]1:[N:3]([H:91]):[C:4]2:[C:5](:[C:6](=[O:7]):[N:8]:1[H:92])[N:9]([C:10](=[O:11])[H:93])[C@:12]([C:13]([N:14]([C:15]1:[C:16]([H:94]):[C:17]([H:95]):[C:18]([C:19](=[O:20])[N:21]([C@@:22]([C:23]([C:24]([C:25](=[O:26])[O:65][H:80])([H:104])[H:105])([H:106])[H:107])([C:37](=[O:38])[O:39][H:108])[H:109])[H:110]):[C:40]([H:111]):[C:41]:1[H:112])[H:113])([H:114])[H:115])([H:116])[C:42]([H:117])([H:118])[N:43]2[H:119])[H:120]
Derived Operators
EVODEX.1-F550 - Elemental Balance
| P | -2 |
| O | -13 |
| C | -15 |
| N | -6 |
| H | -22 |
EVODEX.1-M520 - Mass Difference
-556.07216
EVODEX.1-E1371 - 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].[#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])(-[#8:80]-[H:138])-[#8]-[H])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]>>[#6:47](-[#6@@:45])(=[#8:48])-[#8:80]-[H:138]
EVODEX.1-C1028 - Reaction Operator C
([H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:14].[#6@:11]).[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])-[#8:64]>>([#6:14]-[#8:64].[#6@@:11])
EVODEX.1-N1282 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:14](-[#6:13]-[#6:12]-[#6@:11](-[#7:10])(-[#6:26])-[H:90])=[#8:15].[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]-[#15](=[#8])(-[#8]-[H])-[#8:64]-[H:107]>>[#7:10]-[#6@@:11](-[#6:12]-[#6:13]-[#6:14](=[#8:15])-[#8:64]-[H:107])(-[#6:26])-[H:90]
EVODEX.1-Em801 - Reaction Operator Em
[#6]-[#7](-[H])-[#6:41](-[#6:40])=[#8:42].[#8]-[#15](=[#8])(-[#8])-[#8:90]>>[#6:40]-[#6:41](=[#8:42])-[#8:90]
EVODEX.1-Nm717 - Reaction Operator Nm
[#6]-[#7](-[H])-[#6:41](-[#6:40])=[#8:42].[#8]-[#15](=[#8])(-[#8])-[#8:90]>>[#6:40]-[#6:41](=[#8:42])-[#8:90]
Source Full Reactions
EVODEX.1-R7598
[N:44]([C:45]1:[N:46]:[C:47]([H:76]):[N:48]:[C:49]2:[C:50]:1:[N:51]:[C:52]([H:77]):[N:53]:2[C@:54]1([H:78])[O:55][C@@:56]([C:57]([O:58][P:59](=[O:60])([O:61][H:79])[O:62][P:63](=[O:64])([O:65][H:80])[O:66][H:81])([H:82])[H:83])([H:84])[C@:67]([O:68][H:85])([H:86])[C@:69]1([O:70][H:87])[H:88])([H:89])[H:90].[N:1](=[C:2]1:[N:3]([H:91]):[C:4]2:[C:5](:[C:6](=[O:7]):[N:8]:1[H:92])[N:9]([C:10](=[O:11])[H:93])[C@:12]([C:13]([N:14]([C:15]1:[C:16]([H:94]):[C:17]([H:95]):[C:18]([C:19](=[O:20])[N:21]([C@@:22]([C:23]([C:24]([C:25](=[O:26])[N:27]([C@@:28]([C:29]([C:30]([C:31](=[O:32])[O:33][H:96])([H:97])[H:98])([H:99])[H:100])([C:34](=[O:35])[O:36][H:101])[H:102])[H:103])([H:104])[H:105])([H:106])[H:107])([C:37](=[O:38])[O:39][H:108])[H:109])[H:110]):[C:40]([H:111]):[C:41]:1[H:112])[H:113])([H:114])[H:115])([H:116])[C:42]([H:117])([H:118])[N:43]2[H:119])[H:120].[H][O:73][P:72](=[O:71])([O:74][H:122])[O:75][H:123]>>[H][N:27]([C@@:28]([C:29]([C:30]([C:31](=[O:32])[O:33][H:96])([H:97])[H:98])([H:99])[H:100])([C:34](=[O:35])[O:36][H:101])[H:102])[H:103].[N:44]([C:45]1:[N:46]:[C:47]([H:76]):[N:48]:[C:49]2:[C:50]:1:[N:51]:[C:52]([H:77]):[N:53]:2[C@:54]1([H:78])[O:55][C@@:56]([C:57]([O:58][P:59](=[O:60])([O:61][H:79])[O:62][P:63](=[O:64])([O:66][H:81])[O:73][P:72](=[O:71])([O:74][H:122])[O:75][H:123])([H:82])[H:83])([H:84])[C@:67]([O:68][H:85])([H:86])[C@:69]1([O:70][H:87])[H:88])([H:89])[H:90].[N:1](=[C:2]1:[N:3]([H:91]):[C:4]2:[C:5](:[C:6](=[O:7]):[N:8]:1[H:92])[N:9]([C:10](=[O:11])[H:93])[C@:12]([C:13]([N:14]([C:15]1:[C:16]([H:94]):[C:17]([H:95]):[C:18]([C:19](=[O:20])[N:21]([C@@:22]([C:23]([C:24]([C:25](=[O:26])[O:65][H:80])([H:104])[H:105])([H:106])[H:107])([C:37](=[O:38])[O:39][H:108])[H:109])[H:110]):[C:40]([H:111]):[C:41]:1[H:112])[H:113])([H:114])[H:115])([H:116])[C:42]([H:117])([H:118])[N:43]2[H:119])[H:120]