SMIRKS
[N:1](=[C:2]1:[N:3]([H:106]):[C:4](=[O:5]):[C:6]2:[N:7]:[C:8]([C:9]([N:10]([C:11]3:[C:12]([H:107]):[C:13]([H:108]):[C:14]([C:15](=[O:16])[N:17]([C:18]([C:19]([C:20]([C:21]([C:22](=[O:23])[N:24]([C@@:25]([C:26]([C:27]([C:28](=[O:29])[O:30][H:109])([H:110])[H:111])([H:112])[H:113])([C:31](=[O:32])[O:33][H:114])[H:115])[H:116])([H:117])[H:118])([H:119])[H:120])([H:121])[H:122])([H:123])[H:124])[H:125]):[C:34]([H:126]):[C:35]:3[H:127])[H:128])([H:129])[H:130]):[C:36]([H:131]):[N:37]:[C:38]:2:[N:39]:1[H:132])[H:133]>>[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[C:28]([C:27]([C:26]([C@:25]([N:24]([C:22]([C:21]([C:20]([C:19]([C:18]([N:17]([C:15]([C:14]1:[C:13]([H:108]):[C:12]([H:107]):[C:11]([N:10]([C:9]([C:8]2:[N:7]:[C:6]3:[C:4](=[O:5]):[N:3]([H:106]):[C:2](=[N:1][H:133]):[N:39]([H:132]):[C:38]:3:[N:37]:[C:36]:2[H:131])([H:129])[H:130])[H:128]):[C:35]([H:127]):[C:34]:1[H:126])=[O:16])[H:125])([H:123])[H:124])([H:121])[H:122])([H:119])[H:120])([H:117])[H:118])=[O:23])[H:116])([C:31](=[O:32])[O:33][H:114])[H:115])([H:112])[H:113])([H:110])[H:111])=[O:29].[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:30][H:109]
Derived Operators
EVODEX.1-F552 - Elemental Balance
| P | 2 |
| O | 13 |
| C | 15 |
| N | 6 |
| H | 22 |
EVODEX.1-M522 - Mass Difference
556.07216
EVODEX.1-E1373 - Reaction Operator E
[#6:27](-[#6@@:25])(=[#8:28])-[#8:29]-[H:87]>>[#6:27](-[#6@@:25])(=[#8:28])-[#7](-[#6@@](-[#6](-[#6](-[#6](=[#8])-[#8]-[H])(-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].[#8:29](-[#15](-[#8]-[#15](-[#8]-[#6](-[#6@@]1(-[H])-[#8]-[#6@](-[#7]2:[#6]3:[#7]:[#6](-[H]):[#7]:[#6](-[#7](-[H])-[H]):[#6]:3:[#7]:[#6]:2-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[H])-[H])(-[H])-[H])(=[#8])-[#8]-[H])(=[#8])-[#8]-[H])-[H:87]
EVODEX.1-C937 - Reaction Operator C
([#6:28]-[#8:30].[#6@@:25])>>([H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:28].[#6@:25]).[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])-[#8:30]
EVODEX.1-N1173 - Reaction Operator N
[#7:24]-[#6@@:25](-[#6:26]-[#6:27]-[#6:28](=[#8:29])-[#8:30]-[H:109])(-[#6:31])-[H:115]>>[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:28](-[#6:27]-[#6:26]-[#6@:25](-[#7:24])(-[#6:31])-[H:115])=[#8:29].[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])-[#8:30]-[H:109]
EVODEX.1-Em21 - Reaction Operator Em
[#6:40]-[#6:42](=[#8:43])-[#8:44]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8]-[#15](=[#8])(-[#8])-[#8:44]
EVODEX.1-Nm21 - Reaction Operator Nm
[#6:40]-[#6:42](=[#8:43])-[#8:44]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8]-[#15](=[#8])(-[#8])-[#8:44]
Source Full Reactions
EVODEX.1-R7651
[H][N:40]([C@@:41]([C:42]([C:43]([C:44](=[O:45])[O:46][H:81])([H:82])[H:83])([H:84])[H:85])([C:47](=[O:48])[O:49][H:86])[H:87])[H:88].[N:50]([C:51]1:[N:52]:[C:53]([H:90]):[N:54]:[C:55]2:[C:56]:1:[N:57]:[C:58]([H:91]):[N:59]:2[C@:60]1([H:92])[O:61][C@@:62]([C:63]([O:64][P:65](=[O:66])([O:67][H:93])[O:68][P:69](=[O:70])([O:71][H:94])[O:72][P:73](=[O:74])([O:75][H:95])[O:76][H:96])([H:97])[H:98])([H:99])[C@:77]([O:78][H:100])([H:101])[C@:79]1([O:80][H:102])[H:103])([H:104])[H:105].[N:1](=[C:2]1:[N:3]([H:106]):[C:4](=[O:5]):[C:6]2:[N:7]:[C:8]([C:9]([N:10]([C:11]3:[C:12]([H:107]):[C:13]([H:108]):[C:14]([C:15](=[O:16])[N:17]([C:18]([C:19]([C:20]([C:21]([C:22](=[O:23])[N:24]([C@@:25]([C:26]([C:27]([C:28](=[O:29])[O:30][H:109])([H:110])[H:111])([H:112])[H:113])([C:31](=[O:32])[O:33][H:114])[H:115])[H:116])([H:117])[H:118])([H:119])[H:120])([H:121])[H:122])([H:123])[H:124])[H:125]):[C:34]([H:126]):[C:35]:3[H:127])[H:128])([H:129])[H:130]):[C:36]([H:131]):[N:37]:[C:38]:2:[N:39]:1[H:132])[H:133]>>[N:1](=[C:2]1:[N:3]([H:106]):[C:4](=[O:5]):[C:6]2:[N:7]:[C:8]([C:9]([N:10]([C:11]3:[C:12]([H:107]):[C:13]([H:108]):[C:14]([C:15](=[O:16])[N:17]([C:18]([C:19]([C:20]([C:21]([C:22](=[O:23])[N:24]([C@@:25]([C:26]([C:27]([C:28](=[O:29])[N:40]([C@@:41]([C:42]([C:43]([C:44](=[O:45])[O:46][H:81])([H:82])[H:83])([H:84])[H:85])([C:47](=[O:48])[O:49][H:86])[H:87])[H:88])([H:110])[H:111])([H:112])[H:113])([C:31](=[O:32])[O:33][H:114])[H:115])[H:116])([H:117])[H:118])([H:119])[H:120])([H:121])[H:122])([H:123])[H:124])[H:125]):[C:34]([H:126]):[C:35]:3[H:127])[H:128])([H:129])[H:130]):[C:36]([H:131]):[N:37]:[C:38]:2:[N:39]:1[H:132])[H:133].[O:30]([P:69]([O:68][P:65]([O:64][C:63]([C@@:62]1([H:99])[O:61][C@:60]([N:59]2:[C:55]3:[N:54]:[C:53]([H:90]):[N:52]:[C:51]([N:50]([H:104])[H:105]):[C:56]:3:[N:57]:[C:58]:2[H:91])([H:92])[C@@:79]([O:80][H:102])([H:103])[C@@:77]1([O:78][H:100])[H:101])([H:97])[H:98])(=[O:66])[O:67][H:93])(=[O:70])[O:71][H:94])[H:109].[H][O:72][P:73](=[O:74])([O:75][H:95])[O:76][H:96]