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:75])([H:76])[H:77])[C:3]([H:50])([H:51])[H:52])[H:74])([H:72])[H:73])([H:70])[H:71])[C:8]([H:53])([H:54])[H:55])[H:69])([H:67])[H:68])([H:65])[H:66])[C:13]([H:56])([H:57])[H:58])[H:64])([H:62])[H:63].[H][S:43][C:42]([C@@:40]([C:38]([N:37]([C:36]([C:34]([N:33]([C@:32]([C:30]([N:29]([C@@:28]([C:26]([C:25]([H:103])([H:104])[H:105])([C:27]([H:78])([H:79])[H:80])[H:102])([C:47](=[O:48])[O:49][H:100])[H:101])[H:99])=[O:31])([C:44]([C:45]([H:91])([H:92])[H:93])([C:46]([H:94])([H:95])[H:96])[H:97])[H:98])[H:90])=[O:35])([H:88])[H:89])[H:87])=[O:39])([N:41]([H:81])[H:82])[H:86])([H:84])[H:85]>>[C:1]([C:2]([C:3]([H:50])([H:51])[H:52])=[C:4]([C:5]([C:6]([C:7]([C:8]([H:53])([H:54])[H:55])=[C:9]([C:10]([C:11]([C:12]([C:13]([H:56])([H:57])[H:58])=[C:14]([C:15]([S:43][C:42]([C@@:40]([C:38]([N:37]([C:36]([C:34]([N:33]([C@:32]([C:30]([N:29]([C@@:28]([C:26]([C:25]([H:103])([H:104])[H:105])([C:27]([H:78])([H:79])[H:80])[H:102])([C:47](=[O:48])[O:49][H:100])[H:101])[H:99])=[O:31])([C:44]([C:45]([H:91])([H:92])[H:93])([C:46]([H:94])([H:95])[H:96])[H:97])[H:98])[H:90])=[O:35])([H:88])[H:89])[H:87])=[O:39])([N:41]([H:81])[H:82])[H:86])([H:84])[H:85])([H:62])[H:63])[H:64])([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]
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-R3422
[C:1]([C:2]([C:3]([H:50])([H:51])[H:52])=[C:4]([C:5]([C:6]([C:7]([C:8]([H:53])([H:54])[H:55])=[C:9]([C:10]([C:11]([C:12]([C:13]([H:56])([H:57])[H:58])=[C:14]([C:15]([O:16][P:17](=[O:18])([O:19][H:59])[O:20][P:21](=[O:22])([O:23][H:60])[O:24][H:61])([H:62])[H:63])[H:64])([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][S:43][C:42]([C@@:40]([C:38]([N:37]([C:36]([C:34]([N:33]([C@:32]([C:30]([N:29]([C@@:28]([C:26]([C:25]([H:103])([H:104])[H:105])([C:27]([H:78])([H:79])[H:80])[H:102])([C:47](=[O:48])[O:49][H:100])[H:101])[H:99])=[O:31])([C:44]([C:45]([H:91])([H:92])[H:93])([C:46]([H:94])([H:95])[H:96])[H:97])[H:98])[H:90])=[O:35])([H:88])[H:89])[H:87])=[O:39])([N:41]([H:81])[H:82])[H:86])([H:84])[H:85]>>[C:1]([C:2]([C:3]([H:50])([H:51])[H:52])=[C:4]([C:5]([C:6]([C:7]([C:8]([H:53])([H:54])[H:55])=[C:9]([C:10]([C:11]([C:12]([C:13]([H:56])([H:57])[H:58])=[C:14]([C:15]([S:43][C:42]([C@@:40]([C:38]([N:37]([C:36]([C:34]([N:33]([C@:32]([C:30]([N:29]([C@@:28]([C:26]([C:25]([H:103])([H:104])[H:105])([C:27]([H:78])([H:79])[H:80])[H:102])([C:47](=[O:48])[O:49][H:100])[H:101])[H:99])=[O:31])([C:44]([C:45]([H:91])([H:92])[H:93])([C:46]([H:94])([H:95])[H:96])[H:97])[H:98])[H:90])=[O:35])([H:88])[H:89])[H:87])=[O:39])([N:41]([H:81])[H:82])[H:86])([H:84])[H:85])([H:62])[H:63])[H:64])([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][O:16][P:17](=[O:18])([O:19][H:59])[O:20][P:21](=[O:22])([O:23][H:60])[O:24][H:61]