SMIRKS
[H][O:29][P:27]([O:26][P:23]([O:22][P:19]([O:18][P:15]([O:14][C:13]([C@@:12]1([H:83])[O:11][C@:10]([N:9]2:[C:8]([H:74]):[N:7]:[C:6]3:[C:4](=[O:5]):[N:3]([H:73]):[C:2](=[N:1][H:89]):[N:36]([H:88]):[C:35]:3:2)([H:75])[C@@:33]([O:34][H:86])([H:87])[C@@:31]1([O:32][H:84])[H:85])([H:81])[H:82])(=[O:16])[O:17][H:76])(=[O:20])[O:21][H:77])(=[O:24])[O:25][H:78])(=[O:28])[O:30][H:80].[H]OC([H])([H])[C@@]1([H])O[C@]([H])(OP(=O)(O[H])O[P:47]([O:46][C:45]([C@@:44]2([H:108])[O:43][C@:42]([N:41]3:[C:40]([H:91]):[C:39]([H:90]):[C:38](=[O:37]):[N:72]([H:113]):[C:70]:3=[O:71])([H:92])[C@@:68]([O:69][H:111])([H:112])[C@@:66]2([O:67][H:109])[H:110])([H:106])[H:107])(=[O:48])[O:49][H:93])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]>>[N:1](=[C:2]1:[N:3]([H:73]):[C:4](=[O:5]):[C:6]2:[N:7]:[C:8]([H:74]):[N:9]([C@:10]3([H:75])[O:11][C@@:12]([C:13]([O:14][P:15](=[O:16])([O:17][H:76])[O:18][P:19](=[O:20])([O:21][H:77])[O:22][P:23](=[O:24])([O:25][H:78])[O:26][P:27](=[O:28])([O:29][P:47]([O:46][C:45]([C@@:44]4([H:108])[O:43][C@:42]([N:41]5:[C:40]([H:91]):[C:39]([H:90]):[C:38](=[O:37]):[N:72]([H:113]):[C:70]:5=[O:71])([H:92])[C@@:68]([O:69][H:111])([H:112])[C@@:66]4([O:67][H:109])[H:110])([H:106])[H:107])(=[O:48])[O:49][H:93])[O:30][H:80])([H:81])[H:82])([H:83])[C@:31]([O:32][H:84])([H:85])[C@:33]3([O:34][H:86])[H:87]):[C:35]:2:[N:36]:1[H:88])[H:89]
Derived Operators
EVODEX.1-F314 - Elemental Balance
| P | -1 |
| O | -9 |
| C | -6 |
| H | -13 |
EVODEX.1-M328 - Mass Difference
-260.02969
EVODEX.1-E1087 - Reaction Operator E
([#8:19]-[#15:20](=[#8:21])(-[#8:22])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6@@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[H])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H].[#8:40]-[#6@@:39](-[#6@@:17])(-[H:66])-[#6@:41](-[#6@:15])(-[#8:42])-[H:68]).[#15:2]-[#8:3]-[H]>>([#15:2]-[#8:3]-[#15:20](-[#8:19])(=[#8:21])-[#8:22].[#8:42]-[#6@:41](-[#6@:15])(-[H:68])-[#6@@:39](-[#6@@:17])(-[#8:40])-[H:66])
EVODEX.1-C1352 - Reaction Operator C
([H]-[#8:29].[#6@@:33]-[#6@@:31]).[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:47])-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H]>>([#8:29]-[#15:47].[#6@:31]-[#6@:33])
EVODEX.1-N1714 - Reaction Operator N
([H]-[#8:29]-[#15:27].[#8:34]-[#6@:33](-[#6@:10])(-[H:87])-[#6@@:31](-[#6@@:12])(-[#8:32])-[H:85]).[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:47](-[#8:46])(=[#8:48])-[#8:49])-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H]>>([#15:27]-[#8:29]-[#15:47](-[#8:46])(=[#8:48])-[#8:49].[#8:32]-[#6@@:31](-[#6@@:12])(-[H:85])-[#6@:33](-[#6@:10])(-[#8:34])-[H:87])
EVODEX.1-Em31 - Reaction Operator Em
[H]-[#8:27]-[#15:25].[#15]-[#8]-[#15:44](-[#8:43])(=[#8:45])-[#8:46]>>[#15:25]-[#8:27]-[#15:44](-[#8:43])(=[#8:45])-[#8:46]
EVODEX.1-Nm32 - Reaction Operator Nm
[H]-[#8:27]-[#15:25].[#15]-[#8]-[#15:44](-[#8:43])(=[#8:45])-[#8:46]>>[#15:25]-[#8:27]-[#15:44](-[#8:43])(=[#8:45])-[#8:46]
Source Full Reactions
EVODEX.1-R4503
[H][O:29][P:27]([O:26][P:23]([O:22][P:19]([O:18][P:15]([O:14][C:13]([C@@:12]1([H:83])[O:11][C@:10]([N:9]2:[C:8]([H:74]):[N:7]:[C:6]3:[C:4](=[O:5]):[N:3]([H:73]):[C:2](=[N:1][H:89]):[N:36]([H:88]):[C:35]:3:2)([H:75])[C@@:33]([O:34][H:86])([H:87])[C@@:31]1([O:32][H:84])[H:85])([H:81])[H:82])(=[O:16])[O:17][H:76])(=[O:20])[O:21][H:77])(=[O:24])[O:25][H:78])(=[O:28])[O:30][H:80].[O:37]=[C:38]1:[C:39]([H:90]):[C:40]([H:91]):[N:41]([C@:42]2([H:92])[O:43][C@@:44]([C:45]([O:46][P:47](=[O:48])([O:49][H:93])[O:50][P:51](=[O:52])([O:53][H:94])[O:54][C@@:55]3([H:95])[O:56][C@@:57]([C:58]([O:59][H:96])([H:97])[H:98])([H:99])[C@:60]([O:61][H:100])([H:101])[C@@:62]([O:63][H:102])([H:103])[C@:64]3([O:65][H:104])[H:105])([H:106])[H:107])([H:108])[C@:66]([O:67][H:109])([H:110])[C@:68]2([O:69][H:111])[H:112]):[C:70](=[O:71]):[N:72]:1[H:113]>>[N:1](=[C:2]1:[N:3]([H:73]):[C:4](=[O:5]):[C:6]2:[N:7]:[C:8]([H:74]):[N:9]([C@:10]3([H:75])[O:11][C@@:12]([C:13]([O:14][P:15](=[O:16])([O:17][H:76])[O:18][P:19](=[O:20])([O:21][H:77])[O:22][P:23](=[O:24])([O:25][H:78])[O:26][P:27](=[O:28])([O:29][P:47]([O:46][C:45]([C@@:44]4([H:108])[O:43][C@:42]([N:41]5:[C:40]([H:91]):[C:39]([H:90]):[C:38](=[O:37]):[N:72]([H:113]):[C:70]:5=[O:71])([H:92])[C@@:68]([O:69][H:111])([H:112])[C@@:66]4([O:67][H:109])[H:110])([H:106])[H:107])(=[O:48])[O:49][H:93])[O:30][H:80])([H:81])[H:82])([H:83])[C@:31]([O:32][H:84])([H:85])[C@:33]3([O:34][H:86])[H:87]):[C:35]:2:[N:36]:1[H:88])[H:89].[H][O:50][P:51](=[O:52])([O:53][H:94])[O:54][C@@:55]1([H:95])[O:56][C@@:57]([C:58]([O:59][H:96])([H:97])[H:98])([H:99])[C@:60]([O:61][H:100])([H:101])[C@@:62]([O:63][H:102])([H:103])[C@:64]1([O:65][H:104])[H:105]