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:82])([H:83])[H:84])[C:3]([H:57])([H:58])[H:59])[H:81])([H:79])[H:80])([H:77])[H:78])[C:8]([H:60])([H:61])[H:62])[H:76])([H:74])[H:75])([H:72])[H:73])[C:13]([H:63])([H:64])[H:65])[H:71])([H:69])[H:70].[H][S:39][C:38]([C@@:36]([C:34]([N:33]([C@:32]([C:30]([N:29]([C@@:28]([C:26]([C:25]([H:114])([H:115])[H:116])([C:27]([H:85])([H:86])[H:87])[H:113])([C:43](=[O:44])[N:45]([C@@:46]([C:47]([C:48]1:[C:49]([H:102]):[C:50]([H:103]):[C:51]([H:104]):[C:52]([H:105]):[C:53]:1[H:106])([H:107])[H:108])([C:54](=[O:55])[O:56][H:109])[H:110])[H:111])[H:112])[H:101])=[O:31])([C@@:40]([C:41]([H:95])([H:96])[H:97])([O:42][H:98])[H:99])[H:100])[H:94])=[O:35])([N:37]([H:88])[H:89])[H:93])([H:91])[H:92]>>[C:1]([C:2]([C:3]([H:57])([H:58])[H:59])=[C:4]([C:5]([C:6]([C:7]([C:8]([H:60])([H:61])[H:62])=[C:9]([C:10]([C:11]([C:12]([C:13]([H:63])([H:64])[H:65])=[C:14]([C:15]([S:39][C:38]([C@@:36]([C:34]([N:33]([C@:32]([C:30]([N:29]([C@@:28]([C:26]([C:25]([H:114])([H:115])[H:116])([C:27]([H:85])([H:86])[H:87])[H:113])([C:43](=[O:44])[N:45]([C@@:46]([C:47]([C:48]1:[C:49]([H:102]):[C:50]([H:103]):[C:51]([H:104]):[C:52]([H:105]):[C:53]:1[H:106])([H:107])[H:108])([C:54](=[O:55])[O:56][H:109])[H:110])[H:111])[H:112])[H:101])=[O:31])([C@@:40]([C:41]([H:95])([H:96])[H:97])([O:42][H:98])[H:99])[H:100])[H:94])=[O:35])([N:37]([H:88])[H:89])[H:93])([H:91])[H:92])([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:82])([H:83])[H:84]
Derived Operators
EVODEX.1-F111 - Elemental Balance
| P | -2 |
| O | -7 |
| H | -4 |
EVODEX.1-M8 - Mass Difference
-177.94322
EVODEX.1-E706 - Reaction Operator E
[#6:19]-[#6:20](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])(-[H:73])-[H:74].([#6:33]-[#6@:34](-[#7:35]-[#6:36]-[#6@@:38](-[#7:39])(-[#6:46])-[H:111])(-[#6:49])-[H:119].[#6:44]-[#16:45]-[H])>>([#6:19]-[#6:20](-[#16:45]-[#6:44])(-[H:73])-[H:74].[#7:39]-[#6@:38](-[#6:36]-[#7:35]-[#6@@:34](-[#6:33])(-[#6:49])-[H:119])(-[#6:46])-[H:111])
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-R3440
[C:1]([C:2]([C:3]([H:57])([H:58])[H:59])=[C:4]([C:5]([C:6]([C:7]([C:8]([H:60])([H:61])[H:62])=[C:9]([C:10]([C:11]([C:12]([C:13]([H:63])([H:64])[H:65])=[C:14]([C:15]([O:16][P:17](=[O:18])([O:19][H:66])[O:20][P:21](=[O:22])([O:23][H:67])[O:24][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:82])([H:83])[H:84].[H][S:39][C:38]([C@@:36]([C:34]([N:33]([C@:32]([C:30]([N:29]([C@@:28]([C:26]([C:25]([H:114])([H:115])[H:116])([C:27]([H:85])([H:86])[H:87])[H:113])([C:43](=[O:44])[N:45]([C@@:46]([C:47]([C:48]1:[C:49]([H:102]):[C:50]([H:103]):[C:51]([H:104]):[C:52]([H:105]):[C:53]:1[H:106])([H:107])[H:108])([C:54](=[O:55])[O:56][H:109])[H:110])[H:111])[H:112])[H:101])=[O:31])([C@@:40]([C:41]([H:95])([H:96])[H:97])([O:42][H:98])[H:99])[H:100])[H:94])=[O:35])([N:37]([H:88])[H:89])[H:93])([H:91])[H:92]>>[C:1]([C:2]([C:3]([H:57])([H:58])[H:59])=[C:4]([C:5]([C:6]([C:7]([C:8]([H:60])([H:61])[H:62])=[C:9]([C:10]([C:11]([C:12]([C:13]([H:63])([H:64])[H:65])=[C:14]([C:15]([S:39][C:38]([C@@:36]([C:34]([N:33]([C@:32]([C:30]([N:29]([C@@:28]([C:26]([C:25]([H:114])([H:115])[H:116])([C:27]([H:85])([H:86])[H:87])[H:113])([C:43](=[O:44])[N:45]([C@@:46]([C:47]([C:48]1:[C:49]([H:102]):[C:50]([H:103]):[C:51]([H:104]):[C:52]([H:105]):[C:53]:1[H:106])([H:107])[H:108])([C:54](=[O:55])[O:56][H:109])[H:110])[H:111])[H:112])[H:101])=[O:31])([C@@:40]([C:41]([H:95])([H:96])[H:97])([O:42][H:98])[H:99])[H:100])[H:94])=[O:35])([N:37]([H:88])[H:89])[H:93])([H:91])[H:92])([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:82])([H:83])[H:84].[H][O:16][P:17](=[O:18])([O:19][H:66])[O:20][P:21](=[O:22])([O:23][H:67])[O:24][H:68]