SMIRKS
[H]O[C:4]([C:3]([C:2](=[C:1]([H:94])[H:95])[C:7](=[O:8])[O:9][H:93])([H:91])[H:92])=[O:5].[H][S:57][C:56]([C:55]([N:54]([C:52]([C:51]([C:50]([N:49]([C:47]([C@@:45]([C:11]([C:10]([H:129])([H:130])[H:131])([C:12]([H:96])([H:97])[H:98])[C:13]([O:14][P:15](=[O:16])([O:17][H:99])[O:18][P:19](=[O:20])([O:21][H:100])[O:22][C:23]([C@@:24]1([H:101])[O:25][C@:26]([N:27]2:[C:28]([H:102]):[N:29]:[C:30]3:[C:31]([N:32]([H:103])[H:104]):[N:33]:[C:34]([H:105]):[N:35]:[C:36]:2:3)([H:106])[C@@:37]([O:38][H:107])([H:108])[C@@:39]1([O:40][P:41](=[O:42])([O:43][H:109])[O:44][H:110])[H:111])([H:112])[H:113])([H:114])[H:115])([O:46][H:116])[H:128])=[O:48])[H:127])([H:125])[H:126])([H:123])[H:124])=[O:53])[H:122])([H:120])[H:121])([H:118])[H:119].[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):N:C3:C(=O):N([H]):C(N([H])[H]):N:C:3:2)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])[O:78][P:79](=[O:80])([O:81][H:136])[O:82][H:137]>>[C:1](=[C:2]([C:3]([C:4](=[O:5])[S:57][C:56]([C:55]([N:54]([C:52]([C:51]([C:50]([N:49]([C:47]([C@@:45]([C:11]([C:10]([H:129])([H:130])[H:131])([C:12]([H:96])([H:97])[H:98])[C:13]([O:14][P:15](=[O:16])([O:17][H:99])[O:18][P:19](=[O:20])([O:21][H:100])[O:22][C:23]([C@@:24]1([H:101])[O:25][C@:26]([N:27]2:[C:28]([H:102]):[N:29]:[C:30]3:[C:31]([N:32]([H:103])[H:104]):[N:33]:[C:34]([H:105]):[N:35]:[C:36]:2:3)([H:106])[C@@:37]([O:38][H:107])([H:108])[C@@:39]1([O:40][P:41](=[O:42])([O:43][H:109])[O:44][H:110])[H:111])([H:112])[H:113])([H:114])[H:115])([O:46][H:116])[H:128])=[O:48])[H:127])([H:125])[H:126])([H:123])[H:124])=[O:53])[H:122])([H:120])[H:121])([H:118])[H:119])([H:91])[H:92])[C:7](=[O:8])[O:9][H:93])([H:94])[H:95].[H][O:78][P:79](=[O:80])([O:81][H:136])[O:82][H:137]
Derived Operators
EVODEX.1-F390 - Elemental Balance
| P | -2 |
| O | -11 |
| C | -10 |
| N | -5 |
| H | -15 |
EVODEX.1-M39 - Mass Difference
-443.02444999999994
EVODEX.1-E1195 - Reaction Operator E
[#6:47]-[#16:48]-[H].[#7](-[#6]1:[#7]:[#6]2:[#6](:[#7]:[#6](-[H]):[#7]:2-[#6@]2(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:69]-[#15:70])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-2(-[#8]-[H])-[H]):[#6](=[#8]):[#7]:1-[H])(-[H])-[H].[#8:81]=[#6:82](-[#8]-[H])-[#6:84]>>[#6:47]-[#16:48]-[#6:82](=[#8:81])-[#6:84].[#8:69](-[#15:70])-[H]
EVODEX.1-C775 - Reaction Operator C
[H]-[#16:48].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](=[#8]):[#7](-[H]):[#6](-[#7](-[H])-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:69].[H]-[#8]-[#6:82]>>[#16:48]-[#6:82].[H]-[#8:69]
EVODEX.1-N986 - Reaction Operator N
[H]-[#16:48]-[#6:47].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](=[#8]):[#7](-[H]):[#6](-[#7](-[H])-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:69]-[#15:70].[H]-[#8]-[#6:82](=[#8:81])-[#6:84]>>[#6:47]-[#16:48]-[#6:82](=[#8:81])-[#6:84].[H]-[#8:69]-[#15:70]
EVODEX.1-Em76 - Reaction Operator Em
[H]-[#16:59]-[#6:58].[H]-[#8]-[#6:5](-[#6:4])=[#8:6].[#8]-[#15](=[#8])(-[#8])-[#8:82]-[#15:83]>>[#6:4]-[#6:5](=[#8:6])-[#16:59]-[#6:58].[H]-[#8:82]-[#15:83]
EVODEX.1-Cm89 - Reaction Operator Cm
[H]-[#16:59].[#8]-[#6:5].[#15]-[#8:82]>>[#6:5]-[#16:59].[H]-[#8:82]
EVODEX.1-Nm67 - Reaction Operator Nm
[H]-[#16:59]-[#6:58].[H]-[#8]-[#6:5](-[#6:4])=[#8:6].[#8]-[#15](=[#8])(-[#8])-[#8:82]-[#15:83]>>[#6:4]-[#6:5](=[#8:6])-[#16:59]-[#6:58].[H]-[#8:82]-[#15:83]
Source Full Reactions
EVODEX.1-R7437
[C:1](=[C:2]([C:3]([C:4](=[O:5])[O:6][H:90])([H:91])[H:92])[C:7](=[O:8])[O:9][H:93])([H:94])[H:95].[H][S:57][C:56]([C:55]([N:54]([C:52]([C:51]([C:50]([N:49]([C:47]([C@@:45]([C:11]([C:10]([H:129])([H:130])[H:131])([C:12]([H:96])([H:97])[H:98])[C:13]([O:14][P:15](=[O:16])([O:17][H:99])[O:18][P:19](=[O:20])([O:21][H:100])[O:22][C:23]([C@@:24]1([H:101])[O:25][C@:26]([N:27]2:[C:28]([H:102]):[N:29]:[C:30]3:[C:31]([N:32]([H:103])[H:104]):[N:33]:[C:34]([H:105]):[N:35]:[C:36]:2:3)([H:106])[C@@:37]([O:38][H:107])([H:108])[C@@:39]1([O:40][P:41](=[O:42])([O:43][H:109])[O:44][H:110])[H:111])([H:112])[H:113])([H:114])[H:115])([O:46][H:116])[H:128])=[O:48])[H:127])([H:125])[H:126])([H:123])[H:124])=[O:53])[H:122])([H:120])[H:121])([H:118])[H:119].[N:58]([C:59]1:[N:60]:[C:61]2:[C:62](:[N:63]:[C:64]([H:132]):[N:65]:2[C@:66]2([H:133])[O:67][C@@:68]([C:69]([O:70][P:71](=[O:72])([O:73][H:134])[O:74][P:75](=[O:76])([O:77][H:135])[O:78][P:79](=[O:80])([O:81][H:136])[O:82][H:137])([H:138])[H:139])([H:140])[C@:83]([O:84][H:141])([H:142])[C@:85]2([O:86][H:143])[H:144]):[C:87](=[O:88]):[N:89]:1[H:145])([H:146])[H:147]>>[C:1](=[C:2]([C:3]([C:4](=[O:5])[S:57][C:56]([C:55]([N:54]([C:52]([C:51]([C:50]([N:49]([C:47]([C@@:45]([C:11]([C:10]([H:129])([H:130])[H:131])([C:12]([H:96])([H:97])[H:98])[C:13]([O:14][P:15](=[O:16])([O:17][H:99])[O:18][P:19](=[O:20])([O:21][H:100])[O:22][C:23]([C@@:24]1([H:101])[O:25][C@:26]([N:27]2:[C:28]([H:102]):[N:29]:[C:30]3:[C:31]([N:32]([H:103])[H:104]):[N:33]:[C:34]([H:105]):[N:35]:[C:36]:2:3)([H:106])[C@@:37]([O:38][H:107])([H:108])[C@@:39]1([O:40][P:41](=[O:42])([O:43][H:109])[O:44][H:110])[H:111])([H:112])[H:113])([H:114])[H:115])([O:46][H:116])[H:128])=[O:48])[H:127])([H:125])[H:126])([H:123])[H:124])=[O:53])[H:122])([H:120])[H:121])([H:118])[H:119])([H:91])[H:92])[C:7](=[O:8])[O:9][H:93])([H:94])[H:95].[O:6]([P:75]([O:74][P:71]([O:70][C:69]([C@@:68]1([H:140])[O:67][C@:66]([N:65]2:[C:61]3:[N:60]:[C:59]([N:58]([H:146])[H:147]):[N:89]([H:145]):[C:87](=[O:88]):[C:62]:3:[N:63]:[C:64]:2[H:132])([H:133])[C@@:85]([O:86][H:143])([H:144])[C@@:83]1([O:84][H:141])[H:142])([H:138])[H:139])(=[O:72])[O:73][H:134])(=[O:76])[O:77][H:135])[H:90].[H][O:78][P:79](=[O:80])([O:81][H:136])[O:82][H:137]