SMIRKS
[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[C:14]([C:13]([C:12]([C@:11]([N:10]([C:8]([C:7]1:[C:6]([H:76]):[C:5]([H:75]):[C:4]([N:3]([C:2]([C:1]([H:100])([H:101])[H:102])([C:31]2:[C:32]([H:95]):[N:33]:[C:34]3:[N:35]([H:96]):[C:36](=[N:37][H:97]):[N:38]([H:98]):[C:39](=[O:40]):[C:41]:3:[N:42]:2)[H:99])[H:94]):[C:30]([H:93]):[C:29]:1[H:92])=[O:9])[H:91])([C:26](=[O:27])[O:28][H:89])[H:90])([H:87])[H:88])([H:85])[H:86])=[O:15].[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:64][H:107]>>[C:1]([C:2]([N:3]([C:4]1:[C:5]([H:75]):[C:6]([H:76]):[C:7]([C:8](=[O:9])[N:10]([C@@:11]([C:12]([C:13]([C:14](=[O:15])[O:64][H:107])([H:85])[H:86])([H:87])[H:88])([C:26](=[O:27])[O:28][H:89])[H:90])[H:91]):[C:29]([H:92]):[C:30]:1[H:93])[H:94])([C:31]1:[C:32]([H:95]):[N:33]:[C:34]2:[N:35]([H:96]):[C:36](=[N:37][H:97]):[N:38]([H:98]):[C:39](=[O:40]):[C:41]:2:[N:42]:1)[H:99])([H:100])([H:101])[H:102]
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-R7648
[C:1]([C:2]([N:3]([C:4]1:[C:5]([H:75]):[C:6]([H:76]):[C:7]([C:8](=[O:9])[N:10]([C@@:11]([C:12]([C:13]([C:14](=[O:15])[N:16]([C@@:17]([C:18]([C:19]([C:20](=[O:21])[O:22][H:77])([H:78])[H:79])([H:80])[H:81])([C:23](=[O:24])[O:25][H:82])[H:83])[H:84])([H:85])[H:86])([H:87])[H:88])([C:26](=[O:27])[O:28][H:89])[H:90])[H:91]):[C:29]([H:92]):[C:30]:1[H:93])[H:94])([C:31]1:[C:32]([H:95]):[N:33]:[C:34]2:[N:35]([H:96]):[C:36](=[N:37][H:97]):[N:38]([H:98]):[C:39](=[O:40]):[C:41]:2:[N:42]:1)[H:99])([H:100])([H:101])[H:102].[N:43]([C:44]1:[N:45]:[C:46]([H:103]):[N:47]:[C:48]2:[C:49]:1:[N:50]:[C:51]([H:104]):[N:52]:2[C@:53]1([H:105])[O:54][C@@:55]([C:56]([O:57][P:58](=[O:59])([O:60][H:106])[O:61][P:62](=[O:63])([O:64][H:107])[O:65][H:108])([H:109])[H:110])([H:111])[C@:66]([O:67][H:112])([H:113])[C@:68]1([O:69][H:114])[H:115])([H:116])[H:117].[H][O:72][P:71](=[O:70])([O:73][H:119])[O:74][H:120]>>[C:1]([C:2]([N:3]([C:4]1:[C:5]([H:75]):[C:6]([H:76]):[C:7]([C:8](=[O:9])[N:10]([C@@:11]([C:12]([C:13]([C:14](=[O:15])[O:64][H:107])([H:85])[H:86])([H:87])[H:88])([C:26](=[O:27])[O:28][H:89])[H:90])[H:91]):[C:29]([H:92]):[C:30]:1[H:93])[H:94])([C:31]1:[C:32]([H:95]):[N:33]:[C:34]2:[N:35]([H:96]):[C:36](=[N:37][H:97]):[N:38]([H:98]):[C:39](=[O:40]):[C:41]:2:[N:42]:1)[H:99])([H:100])([H:101])[H:102].[H][N:16]([C@@:17]([C:18]([C:19]([C:20](=[O:21])[O:22][H:77])([H:78])[H:79])([H:80])[H:81])([C:23](=[O:24])[O:25][H:82])[H:83])[H:84].[N:43]([C:44]1:[N:45]:[C:46]([H:103]):[N:47]:[C:48]2:[C:49]:1:[N:50]:[C:51]([H:104]):[N:52]:2[C@:53]1([H:105])[O:54][C@@:55]([C:56]([O:57][P:58](=[O:59])([O:60][H:106])[O:61][P:62](=[O:63])([O:65][H:108])[O:72][P:71](=[O:70])([O:73][H:119])[O:74][H:120])([H:109])[H:110])([H:111])[C@:66]([O:67][H:112])([H:113])[C@:68]1([O:69][H:114])[H:115])([H:116])[H:117]