SMIRKS
[N:1](=[C:2]1:[N:3]([H:99]):[C:4](=[O:5]):[C:6]2:[N:7]:[C:8]([C:9]([N:10]([C:11]3:[C:12]([H:100]):[C:13]([H:101]):[C:14]([C:15](=[O:16])[N:17]([C@@:18]([C:19]([C:20]([C:21](=[O:22])[O:23][H:102])([H:103])[H:104])([H:105])[H:106])([C:24](=[O:25])[O:26][H:107])[H:108])[H:109]):[C:27]([H:110]):[C:28]:3[H:111])[H:112])([H:113])[H:114]):[C:29]([H:115]):[N:30]:[C:31]:2:[N:32]:1[H:116])[H:117]>>[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[C:21]([C:20]([C:19]([C@:18]([N:17]([C:15]([C:14]1:[C:13]([H:101]):[C:12]([H:100]):[C:11]([N:10]([C:9]([C:8]2:[N:7]:[C:6]3:[C:4](=[O:5]):[N:3]([H:99]):[C:2](=[N:1][H:117]):[N:32]([H:116]):[C:31]:3:[N:30]:[C:29]:2[H:115])([H:113])[H:114])[H:112]):[C:28]([H:111]):[C:27]:1[H:110])=[O:16])[H:109])([C:24](=[O:25])[O:26][H:107])[H:108])([H:105])[H:106])([H:103])[H:104])=[O:22].[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:23][H:102]
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-R7615
[H][N:33]([C@@:34]([C:35]([C:36]([C:37](=[O:38])[O:39][H:74])([H:75])[H:76])([H:77])[H:78])([C:40](=[O:41])[O:42][H:79])[H:80])[H:81].[N:43]([C:44]1:[N:45]:[C:46]([H:83]):[N:47]:[C:48]2:[C:49]:1:[N:50]:[C:51]([H:84]):[N:52]:2[C@:53]1([H:85])[O:54][C@@:55]([C:56]([O:57][P:58](=[O:59])([O:60][H:86])[O:61][P:62](=[O:63])([O:64][H:87])[O:65][P:66](=[O:67])([O:68][H:88])[O:69][H:89])([H:90])[H:91])([H:92])[C@:70]([O:71][H:93])([H:94])[C@:72]1([O:73][H:95])[H:96])([H:97])[H:98].[N:1](=[C:2]1:[N:3]([H:99]):[C:4](=[O:5]):[C:6]2:[N:7]:[C:8]([C:9]([N:10]([C:11]3:[C:12]([H:100]):[C:13]([H:101]):[C:14]([C:15](=[O:16])[N:17]([C@@:18]([C:19]([C:20]([C:21](=[O:22])[O:23][H:102])([H:103])[H:104])([H:105])[H:106])([C:24](=[O:25])[O:26][H:107])[H:108])[H:109]):[C:27]([H:110]):[C:28]:3[H:111])[H:112])([H:113])[H:114]):[C:29]([H:115]):[N:30]:[C:31]:2:[N:32]:1[H:116])[H:117]>>[N:1](=[C:2]1:[N:3]([H:99]):[C:4](=[O:5]):[C:6]2:[N:7]:[C:8]([C:9]([N:10]([C:11]3:[C:12]([H:100]):[C:13]([H:101]):[C:14]([C:15](=[O:16])[N:17]([C@@:18]([C:19]([C:20]([C:21](=[O:22])[N:33]([C@@:34]([C:35]([C:36]([C:37](=[O:38])[O:39][H:74])([H:75])[H:76])([H:77])[H:78])([C:40](=[O:41])[O:42][H:79])[H:80])[H:81])([H:103])[H:104])([H:105])[H:106])([C:24](=[O:25])[O:26][H:107])[H:108])[H:109]):[C:27]([H:110]):[C:28]:3[H:111])[H:112])([H:113])[H:114]):[C:29]([H:115]):[N:30]:[C:31]:2:[N:32]:1[H:116])[H:117].[O:23]([P:62]([O:61][P:58]([O:57][C:56]([C@@:55]1([H:92])[O:54][C@:53]([N:52]2:[C:48]3:[N:47]:[C:46]([H:83]):[N:45]:[C:44]([N:43]([H:97])[H:98]):[C:49]:3:[N:50]:[C:51]:2[H:84])([H:85])[C@@:72]([O:73][H:95])([H:96])[C@@:70]1([O:71][H:93])[H:94])([H:90])[H:91])(=[O:59])[O:60][H:86])(=[O:63])[O:64][H:87])[H:102].[H][O:65][P:66](=[O:67])([O:68][H:88])[O:69][H:89]