SMIRKS
[H]OP(=O)(O[H])OP(=O)(O[H])O[C:15]([C:14](=[C:12]([C:11]([C:10]([C:9](=[C:7]([C:6]([C:5]([C:4](=[C:2]([C:1]([H:79])([H:80])[H:81])[C:3]([H:54])([H:55])[H:56])[H:78])([H:76])[H:77])([H:74])[H:75])[C:8]([H:57])([H:58])[H:59])[H:73])([H:71])[H:72])([H:69])[H:70])[C:13]([H:60])([H:61])[H:62])[H:68])([H:66])[H:67].[H][S:36][C:35]([C@@:33]([C:31]([N:30]([C@@:29]([C:28]([C:26]([C:25]([H:115])([H:116])[H:117])([C:27]([H:82])([H:83])[H:84])[H:114])([H:112])[H:113])([C:37](=[O:38])[N:39]([C@:40]([C:41](=[O:42])[N:43]([C@:44]([C:45](=[O:46])[O:47][H:92])([C:48]([C:49]([H:93])([H:94])[H:95])([C:50]([H:96])([H:97])[H:98])[H:99])[H:100])[H:101])([C:51]([C:52]([H:102])([H:103])[H:104])([C:53]([H:105])([H:106])[H:107])[H:108])[H:109])[H:110])[H:111])[H:91])=[O:32])([N:34]([H:85])[H:86])[H:90])([H:88])[H:89]>>[C:1]([C:2]([C:3]([H:54])([H:55])[H:56])=[C:4]([C:5]([C:6]([C:7]([C:8]([H:57])([H:58])[H:59])=[C:9]([C:10]([C:11]([C:12]([C:13]([H:60])([H:61])[H:62])=[C:14]([C:15]([S:36][C:35]([C@@:33]([C:31]([N:30]([C@@:29]([C:28]([C:26]([C:25]([H:115])([H:116])[H:117])([C:27]([H:82])([H:83])[H:84])[H:114])([H:112])[H:113])([C:37](=[O:38])[N:39]([C@:40]([C:41](=[O:42])[N:43]([C@:44]([C:45](=[O:46])[O:47][H:92])([C:48]([C:49]([H:93])([H:94])[H:95])([C:50]([H:96])([H:97])[H:98])[H:99])[H:100])[H:101])([C:51]([C:52]([H:102])([H:103])[H:104])([C:53]([H:105])([H:106])[H:107])[H:108])[H:109])[H:110])[H:111])[H:91])=[O:32])([N:34]([H:85])[H:86])[H:90])([H:88])[H:89])([H:66])[H:67])[H:68])([H:69])[H:70])([H:71])[H:72])[H:73])([H:74])[H:75])([H:76])[H:77])[H:78])([H:79])([H:80])[H:81]
Derived Operators
EVODEX.1-F111 - Elemental Balance
| P | -2 |
| O | -7 |
| H | -4 |
EVODEX.1-M8 - Mass Difference
-177.94322
EVODEX.1-E705 - Reaction Operator E
[#6:19]-[#6:20](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])(-[H:94])-[H:95].([#6:31]-[#6@:33](-[#7:34])(-[#6:76])-[H:156].[#6:74]-[#16:75]-[H])>>([#6:19]-[#6:20](-[#16:75]-[#6:74])(-[H:94])-[H:95].[#7:34]-[#6@@:33](-[#6:31])(-[#6:76])-[H:156])
EVODEX.1-C30 - Reaction Operator C
[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6:20].[H]-[#16:40]>>[#6:20]-[#16:40]
EVODEX.1-N5 - Reaction Operator N
[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6:20](-[#6:19])(-[H:94])-[H:95].[H]-[#16:40]-[#6:39]>>[#6:19]-[#6:20](-[#16:40]-[#6:39])(-[H:94])-[H:95]
EVODEX.1-Em38 - Reaction Operator Em
[#15]-[#8]-[#6:20]-[#6:19].[H]-[#16:40]-[#6:39]>>[#6:19]-[#6:20]-[#16:40]-[#6:39]
EVODEX.1-Nm42 - Reaction Operator Nm
[#15]-[#8]-[#6:20]-[#6:19].[H]-[#16:40]-[#6:39]>>[#6:19]-[#6:20]-[#16:40]-[#6:39]
Source Full Reactions
EVODEX.1-R3426
[C:1]([C:2]([C:3]([H:54])([H:55])[H:56])=[C:4]([C:5]([C:6]([C:7]([C:8]([H:57])([H:58])[H:59])=[C:9]([C:10]([C:11]([C:12]([C:13]([H:60])([H:61])[H:62])=[C:14]([C:15]([O:16][P:17](=[O:18])([O:19][H:63])[O:20][P:21](=[O:22])([O:23][H:64])[O:24][H:65])([H:66])[H:67])[H:68])([H:69])[H:70])([H:71])[H:72])[H:73])([H:74])[H:75])([H:76])[H:77])[H:78])([H:79])([H:80])[H:81].[H][S:36][C:35]([C@@:33]([C:31]([N:30]([C@@:29]([C:28]([C:26]([C:25]([H:115])([H:116])[H:117])([C:27]([H:82])([H:83])[H:84])[H:114])([H:112])[H:113])([C:37](=[O:38])[N:39]([C@:40]([C:41](=[O:42])[N:43]([C@:44]([C:45](=[O:46])[O:47][H:92])([C:48]([C:49]([H:93])([H:94])[H:95])([C:50]([H:96])([H:97])[H:98])[H:99])[H:100])[H:101])([C:51]([C:52]([H:102])([H:103])[H:104])([C:53]([H:105])([H:106])[H:107])[H:108])[H:109])[H:110])[H:111])[H:91])=[O:32])([N:34]([H:85])[H:86])[H:90])([H:88])[H:89]>>[C:1]([C:2]([C:3]([H:54])([H:55])[H:56])=[C:4]([C:5]([C:6]([C:7]([C:8]([H:57])([H:58])[H:59])=[C:9]([C:10]([C:11]([C:12]([C:13]([H:60])([H:61])[H:62])=[C:14]([C:15]([S:36][C:35]([C@@:33]([C:31]([N:30]([C@@:29]([C:28]([C:26]([C:25]([H:115])([H:116])[H:117])([C:27]([H:82])([H:83])[H:84])[H:114])([H:112])[H:113])([C:37](=[O:38])[N:39]([C@:40]([C:41](=[O:42])[N:43]([C@:44]([C:45](=[O:46])[O:47][H:92])([C:48]([C:49]([H:93])([H:94])[H:95])([C:50]([H:96])([H:97])[H:98])[H:99])[H:100])[H:101])([C:51]([C:52]([H:102])([H:103])[H:104])([C:53]([H:105])([H:106])[H:107])[H:108])[H:109])[H:110])[H:111])[H:91])=[O:32])([N:34]([H:85])[H:86])[H:90])([H:88])[H:89])([H:66])[H:67])[H:68])([H:69])[H:70])([H:71])[H:72])[H:73])([H:74])[H:75])([H:76])[H:77])[H:78])([H:79])([H:80])[H:81].[H][O:16][P:17](=[O:18])([O:19][H:63])[O:20][P:21](=[O:22])([O:23][H:64])[O:24][H:65]