SMIRKS
[H]OP(=O)(O[H])O[P:67]([O:66][P:63]([O:62][C:61]([C@@:60]1([H:97])[O:59][C@:58]([N:57]2:[C:53]3:[N:52]:[C:51]([H:88]):[N:50]:[C:49]([N:48]([H:102])[H:103]):[C:54]:3:[N:55]:[C:56]:2[H:89])([H:90])[C@@:77]([O:78][H:100])([H:101])[C@@:75]1([O:76][H:98])[H:99])([H:95])[H:96])(=[O:64])[O:65][H:91])(=[O:68])[O:69][H:92].[N:1](=[C:2]1:[N:3]([H:104]):[C:4](=[O:5]):[C:6]2:[N:7]:[C:8]([C:9]([N:10]([C:11]3:[C:12]([H:105]):[C:13]([H:106]):[C:14]([C:15](=[O:16])[N:17]([C:18]([C:19]([C:20](=[O:21])[N:22]([C@@:23]([C:24]([C:25]([C:26](=[O:27])[O:28][H:107])([H:108])[H:109])([H:110])[H:111])([C:29](=[O:30])[O:31][H:112])[H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:119]):[C:32]([H:120]):[C:33]:3[H:121])[H:122])([H:123])[H:124]):[C:34]([H:125]):[N:35]:[C:36]:2:[N:37]:1[H:126])[H:127]>>[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[C:26]([C:25]([C:24]([C@:23]([N:22]([C:20]([C:19]([C:18]([N:17]([C:15]([C:14]1:[C:13]([H:106]):[C:12]([H:105]):[C:11]([N:10]([C:9]([C:8]2:[N:7]:[C:6]3:[C:4](=[O:5]):[N:3]([H:104]):[C:2](=[N:1][H:127]):[N:37]([H:126]):[C:36]:3:[N:35]:[C:34]:2[H:125])([H:123])[H:124])[H:122]):[C:33]([H:121]):[C:32]:1[H:120])=[O:16])[H:119])([H:117])[H:118])([H:115])[H:116])=[O:21])[H:114])([C:29](=[O:30])[O:31][H:112])[H:113])([H:110])[H:111])([H:108])[H:109])=[O:27].[O:28]([P:67]([O:66][P:63]([O:62][C:61]([C@@:60]1([H:97])[O:59][C@:58]([N:57]2:[C:53]3:[N:52]:[C:51]([H:88]):[N:50]:[C:49]([N:48]([H:102])[H:103]):[C:54]:3:[N:55]:[C:56]:2[H:89])([H:90])[C@@:77]([O:78][H:100])([H:101])[C@@:75]1([O:76][H:98])[H:99])([H:95])[H:96])(=[O:64])[O:65][H:91])(=[O:68])[O:69][H:92])[H:107]
Derived Operators
EVODEX.1-F416 - Elemental Balance
| P | -1 |
| C | 5 |
| N | 1 |
| H | 6 |
EVODEX.1-M161 - Mass Difference
49.07628
EVODEX.1-E1225 - Reaction Operator E
[#6:27](-[#6@@:25])(=[#8:28])-[#8:29]-[H:87].([#8:58]-[#15:59](=[#8:60])(-[#8:61])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:68]-[#6@@:67](-[#6@@:52])(-[H:116])-[#6@:69](-[#6@:50])(-[#8:70])-[H:118])>>[#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](-[#15:59](-[#8:58])(=[#8:60])-[#8:61])-[H:87].[#8:70]-[#6@:69](-[#6@:50])(-[H:118])-[#6@@:67](-[#6@@:52])(-[#8:68])-[H:116])
EVODEX.1-C1153 - Reaction Operator C
[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:66].([#6:27]-[#8:29].[#6@@:24])>>([H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:27].[#6@:24]).[#8:29]-[#15:66]
EVODEX.1-N1429 - Reaction Operator N
[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:66](-[#8:65])(=[#8:67])-[#8:68].[#7:23]-[#6@@:24](-[#6:25]-[#6:26]-[#6:27](=[#8:28])-[#8:29]-[H:108])(-[#6:30])-[H:114]>>[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:27](-[#6:26]-[#6:25]-[#6@:24](-[#7:23])(-[#6:30])-[H:114])=[#8:28].[#8:29](-[#15:66](-[#8:65])(=[#8:67])-[#8:68])-[H:108]
EVODEX.1-Em25 - Reaction Operator Em
[#6:40]-[#6:42](=[#8:43])-[#8:44].[#15]-[#8]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]
EVODEX.1-Nm25 - Reaction Operator Nm
[#6:40]-[#6:42](=[#8:43])-[#8:44].[#15]-[#8]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]
Source Full Reactions
EVODEX.1-R7649
[H][N:38]([C@@:39]([C:40]([C:41]([C:42](=[O:43])[O:44][H:79])([H:80])[H:81])([H:82])[H:83])([C:45](=[O:46])[O:47][H:84])[H:85])[H:86].[N:48]([C:49]1:[N:50]:[C:51]([H:88]):[N:52]:[C:53]2:[C:54]:1:[N:55]:[C:56]([H:89]):[N:57]:2[C@:58]1([H:90])[O:59][C@@:60]([C:61]([O:62][P:63](=[O:64])([O:65][H:91])[O:66][P:67](=[O:68])([O:69][H:92])[O:70][P:71](=[O:72])([O:73][H:93])[O:74][H:94])([H:95])[H:96])([H:97])[C@:75]([O:76][H:98])([H:99])[C@:77]1([O:78][H:100])[H:101])([H:102])[H:103].[N:1](=[C:2]1:[N:3]([H:104]):[C:4](=[O:5]):[C:6]2:[N:7]:[C:8]([C:9]([N:10]([C:11]3:[C:12]([H:105]):[C:13]([H:106]):[C:14]([C:15](=[O:16])[N:17]([C:18]([C:19]([C:20](=[O:21])[N:22]([C@@:23]([C:24]([C:25]([C:26](=[O:27])[O:28][H:107])([H:108])[H:109])([H:110])[H:111])([C:29](=[O:30])[O:31][H:112])[H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:119]):[C:32]([H:120]):[C:33]:3[H:121])[H:122])([H:123])[H:124]):[C:34]([H:125]):[N:35]:[C:36]:2:[N:37]:1[H:126])[H:127]>>[N:1](=[C:2]1:[N:3]([H:104]):[C:4](=[O:5]):[C:6]2:[N:7]:[C:8]([C:9]([N:10]([C:11]3:[C:12]([H:105]):[C:13]([H:106]):[C:14]([C:15](=[O:16])[N:17]([C:18]([C:19]([C:20](=[O:21])[N:22]([C@@:23]([C:24]([C:25]([C:26](=[O:27])[N:38]([C@@:39]([C:40]([C:41]([C:42](=[O:43])[O:44][H:79])([H:80])[H:81])([H:82])[H:83])([C:45](=[O:46])[O:47][H:84])[H:85])[H:86])([H:108])[H:109])([H:110])[H:111])([C:29](=[O:30])[O:31][H:112])[H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:119]):[C:32]([H:120]):[C:33]:3[H:121])[H:122])([H:123])[H:124]):[C:34]([H:125]):[N:35]:[C:36]:2:[N:37]:1[H:126])[H:127].[O:28]([P:67]([O:66][P:63]([O:62][C:61]([C@@:60]1([H:97])[O:59][C@:58]([N:57]2:[C:53]3:[N:52]:[C:51]([H:88]):[N:50]:[C:49]([N:48]([H:102])[H:103]):[C:54]:3:[N:55]:[C:56]:2[H:89])([H:90])[C@@:77]([O:78][H:100])([H:101])[C@@:75]1([O:76][H:98])[H:99])([H:95])[H:96])(=[O:64])[O:65][H:91])(=[O:68])[O:69][H:92])[H:107].[H][O:70][P:71](=[O:72])([O:73][H:93])[O:74][H:94]