SMIRKS
[H][N:21]([C@@:22]([C:23]([C:24](=[O:25])[O:26][H:61])([H:62])[H:63])([C:27](=[O:28])[O:29][H:64])[H:65])[H:66].[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:52][P:53](=[O:54])([O:55][H:73])[O:56][H:74].[H]O[C:15]([C:13]([C:12]([C:10]([N:9]([C@@:8]([C:7]([C:6]([C:5]([N:4]([C:2](=[N:1][H:102])[N:3]([H:84])[H:85])[H:101])([H:99])[H:100])([H:97])[H:98])([H:95])[H:96])([C:18](=[O:19])[O:20][H:93])[H:94])[H:92])=[O:11])([H:90])[H:91])([N:14]([H:86])[H:87])[H:89])=[O:16]>>[N:1](=[C:2]([N:3]([H:84])[H:85])[N:4]([C:5]([C:6]([C:7]([C@:8]([N:9]([C:10](=[O:11])[C:12]([C:13]([N:14]([H:86])[H:87])([C:15](=[O:16])[N:21]([C:22]([C:23]([C:24](=[O:25])[O:26][H:61])([H:62])[H:63])([C:27](=[O:28])[O:29][H:64])[H:65])[H:66])[H:89])([H:90])[H:91])[H:92])([C:18](=[O:19])[O:20][H:93])[H:94])([H:95])[H:96])([H:97])[H:98])([H:99])[H:100])[H:101])[H:102].[H][O:52][P:53](=[O:54])([O:55][H:73])[O:56][H:74]
Derived Operators
EVODEX.1-F125 - Elemental Balance
| P | -2 |
| O | -10 |
| C | -10 |
| N | -5 |
| H | -15 |
EVODEX.1-M11 - Mass Difference
-427.02955
EVODEX.1-C1477 - Reaction Operator C
[H]-[#7:21]-[#6@@:22].[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])-[#8:52].([H]-[#8]-[#6:15].[#6@@:8])>>([#6:15]-[#7:21]-[#6:22].[#6@:8]).[H]-[#8:52]
EVODEX.1-N1891 - Reaction Operator N
[H]-[#7:21](-[#6@@:22](-[#6:23])(-[#6:27])-[H:65])-[H:66].[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])-[#8:52]-[#15:53].([H]-[#8]-[#6:15](-[#6:13])=[#8:16].[#7:9]-[#6@@:8](-[#6:7])(-[#6:18])-[H:94])>>([#6:7]-[#6@:8](-[#7:9])(-[#6:18])-[H:94].[#6:13]-[#6:15](=[#8:16])-[#7:21](-[#6:22](-[#6:23])(-[#6:27])-[H:65])-[H:66]).[H]-[#8:52]-[#15:53]
EVODEX.1-Em40 - Reaction Operator Em
[H]-[#8]-[#6:46](-[#6:44])=[#8:47].[H]-[#7:49]-[#6:50].[#8]-[#15](=[#8])(-[#8])-[#8:81]-[#15:78]>>[#6:44]-[#6:46](=[#8:47])-[#7:49]-[#6:50].[H]-[#8:81]-[#15:78]
EVODEX.1-Cm59 - Reaction Operator Cm
[#8]-[#6:46].[H]-[#7:49].[#15]-[#8:81]>>[#6:46]-[#7:49].[H]-[#8:81]
EVODEX.1-Nm45 - Reaction Operator Nm
[H]-[#8]-[#6:46](-[#6:44])=[#8:47].[H]-[#7:49]-[#6:50].[#8]-[#15](=[#8])(-[#8])-[#8:81]-[#15:78]>>[#6:44]-[#6:46](=[#8:47])-[#7:49]-[#6:50].[H]-[#8:81]-[#15:78]
Source Full Reactions
EVODEX.1-R7690
[H][N:21]([C@@:22]([C:23]([C:24](=[O:25])[O:26][H:61])([H:62])[H:63])([C:27](=[O:28])[O:29][H:64])[H:65])[H:66].[N:30]([C:31]1:[N:32]:[C:33]([H:68]):[N:34]:[C:35]2:[C:36]:1:[N:37]:[C:38]([H:69]):[N:39]:2[C@:40]1([H:70])[O:41][C@@:42]([C:43]([O:44][P:45](=[O:46])([O:47][H:71])[O:48][P:49](=[O:50])([O:51][H:72])[O:52][P:53](=[O:54])([O:55][H:73])[O:56][H:74])([H:75])[H:76])([H:77])[C@:57]([O:58][H:78])([H:79])[C@:59]1([O:60][H:80])[H:81])([H:82])[H:83].[N:1](=[C:2]([N:3]([H:84])[H:85])[N:4]([C:5]([C:6]([C:7]([C@:8]([N:9]([C:10](=[O:11])[C:12]([C:13]([N:14]([H:86])[H:87])([C:15](=[O:16])[O:17][H:88])[H:89])([H:90])[H:91])[H:92])([C:18](=[O:19])[O:20][H:93])[H:94])([H:95])[H:96])([H:97])[H:98])([H:99])[H:100])[H:101])[H:102]>>[N:1](=[C:2]([N:3]([H:84])[H:85])[N:4]([C:5]([C:6]([C:7]([C@:8]([N:9]([C:10](=[O:11])[C:12]([C:13]([N:14]([H:86])[H:87])([C:15](=[O:16])[N:21]([C:22]([C:23]([C:24](=[O:25])[O:26][H:61])([H:62])[H:63])([C:27](=[O:28])[O:29][H:64])[H:65])[H:66])[H:89])([H:90])[H:91])[H:92])([C:18](=[O:19])[O:20][H:93])[H:94])([H:95])[H:96])([H:97])[H:98])([H:99])[H:100])[H:101])[H:102].[O:17]([P:49]([O:48][P:45]([O:44][C:43]([C@@:42]1([H:77])[O:41][C@:40]([N:39]2:[C:35]3:[N:34]:[C:33]([H:68]):[N:32]:[C:31]([N:30]([H:82])[H:83]):[C:36]:3:[N:37]:[C:38]:2[H:69])([H:70])[C@@:59]([O:60][H:80])([H:81])[C@@:57]1([O:58][H:78])[H:79])([H:75])[H:76])(=[O:46])[O:47][H:71])(=[O:50])[O:51][H:72])[H:88].[H][O:52][P:53](=[O:54])([O:55][H:73])[O:56][H:74]