SMIRKS
[H]O[C:25]([C:24]([N:23]([C:21]([C@@:18]([N:17]([C:15]([C:14]([C:13]([C@:12]([N:11]([H:46])[H:47])([C:28](=[O:29])[O:30][H:44])[H:45])([H:42])[H:43])([H:40])[H:41])=[O:16])[H:39])([C:19]([S:20][H:31])([H:32])[H:33])[H:38])=[O:22])[H:37])([H:35])[H:36])=[O:26].[H][N:10]([C:9]([C:8]([C:7]([N:6]([C:5]([C:4]([C:3]([C:2]([N:1]([H:65])[H:66])([H:63])[H:64])([H:61])[H:62])([H:59])[H:60])([H:57])[H:58])[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:48]>>[N:1]([C:2]([C:3]([C:4]([C:5]([N:6]([C:7]([C:8]([C:9]([N:10]([C:25]([C:24]([N:23]([C:21]([C@@:18]([N:17]([C:15]([C:14]([C:13]([C@:12]([N:11]([H:46])[H:47])([C:28](=[O:29])[O:30][H:44])[H:45])([H:42])[H:43])([H:40])[H:41])=[O:16])[H:39])([C:19]([S:20][H:31])([H:32])[H:33])[H:38])=[O:22])[H:37])([H:35])[H:36])=[O:26])[H:48])([H:50])[H:51])([H:52])[H:53])([H:54])[H:55])[H:56])([H:57])[H:58])([H:59])[H:60])([H:61])[H:62])([H:63])[H:64])([H:65])[H:66]
Derived Operators
EVODEX.1-F33 - Elemental Balance
| O | -1 |
| H | -2 |
EVODEX.1-M4 - Mass Difference
-18.010559999999998
EVODEX.1-E481 - Reaction Operator E
([#6:19]-[#6@:20](-[#7:21])(-[#6:38])-[H:103].[#6:31]-[#6:32](=[#8:33])-[#8]-[H]).[#7:9](-[#6@:8])(-[H:114])-[H]>>([#7:9](-[#6@:8])(-[#6:32](-[#6:31])=[#8:33])-[H:114].[#7:21]-[#6@@:20](-[#6:19])(-[#6:38])-[H:103])
EVODEX.1-N8 - Reaction Operator N
[H]-[#7:1](-[#6:2])-[H:60].[H]-[#8]-[#6:16](-[#6@@:13])=[#8:17]>>[#7:1](-[#6:2])(-[#6:16](-[#6@@:13])=[#8:17])-[H:60]
EVODEX.1-Em33 - Reaction Operator Em
[H]-[#8]-[#6:42](-[#6:40])=[#8:43].[H]-[#7:47]-[#6:46]>>[#6:40]-[#6:42](=[#8:43])-[#7:47]-[#6:46]
EVODEX.1-Nm34 - Reaction Operator Nm
[H]-[#8]-[#6:42](-[#6:40])=[#8:43].[H]-[#7:47]-[#6:46]>>[#6:40]-[#6:42](=[#8:43])-[#7:47]-[#6:46]
Source Full Reactions
EVODEX.1-R6469
[N:11]([C@@:12]([C:13]([C:14]([C:15](=[O:16])[N:17]([C@@:18]([C:19]([S:20][H:31])([H:32])[H:33])([C:21](=[O:22])[N:23]([C:24]([C:25](=[O:26])[O:27][H:34])([H:35])[H:36])[H:37])[H:38])[H:39])([H:40])[H:41])([H:42])[H:43])([C:28](=[O:29])[O:30][H:44])[H:45])([H:46])[H:47].[H][N:10]([C:9]([C:8]([C:7]([N:6]([C:5]([C:4]([C:3]([C:2]([N:1]([H:65])[H:66])([H:63])[H:64])([H:61])[H:62])([H:59])[H:60])([H:57])[H:58])[H:56])([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])[H:48]>>[N:1]([C:2]([C:3]([C:4]([C:5]([N:6]([C:7]([C:8]([C:9]([N:10]([C:25]([C:24]([N:23]([C:21]([C@@:18]([N:17]([C:15]([C:14]([C:13]([C@:12]([N:11]([H:46])[H:47])([C:28](=[O:29])[O:30][H:44])[H:45])([H:42])[H:43])([H:40])[H:41])=[O:16])[H:39])([C:19]([S:20][H:31])([H:32])[H:33])[H:38])=[O:22])[H:37])([H:35])[H:36])=[O:26])[H:48])([H:50])[H:51])([H:52])[H:53])([H:54])[H:55])[H:56])([H:57])[H:58])([H:59])[H:60])([H:61])[H:62])([H:63])[H:64])([H:65])[H:66].[H][O:27][H:34]
EVODEX.1-R7552
[N:11]([C@@:12]([C:13]([C:14]([C:15](=[O:16])[N:17]([C@@:18]([C:19]([S:20][H:62])([H:63])[H:64])([C:21](=[O:22])[N:23]([C:24]([C:25](=[O:26])[O:27][H:65])([H:66])[H:67])[H:68])[H:69])[H:70])([H:71])[H:72])([H:73])[H:74])([C:28](=[O:29])[O:30][H:75])[H:76])([H:77])[H:78].[H][N:10]([C:9]([C:8]([C:7]([N:6]([C:5]([C:4]([C:3]([C:2]([N:1]([H:96])[H:97])([H:94])[H:95])([H:92])[H:93])([H:90])[H:91])([H:88])[H:89])[H:87])([H:85])[H:86])([H:83])[H:84])([H:81])[H:82])[H:79].[N:31]([C:32]1:[N:33]:[C:34]([H:98]):[N:35]:[C:36]2:[C:37]:1:[N:38]:[C:39]([H:99]):[N:40]:2[C@:41]1([H:100])[O:42][C@@:43]([C:44]([O:45][P:46](=[O:47])([O:48][H:101])[O:49][P:50](=[O:51])([O:52][H:102])[O:53][P:54](=[O:55])([O:56][H:103])[O:57][H:104])([H:105])[H:106])([H:107])[C@:58]([O:59][H:108])([H:109])[C@:60]1([O:61][H:110])[H:111])([H:112])[H:113]>>[N:1]([C:2]([C:3]([C:4]([C:5]([N:6]([C:7]([C:8]([C:9]([N:10]([C:25]([C:24]([N:23]([C:21]([C@@:18]([N:17]([C:15]([C:14]([C:13]([C@:12]([N:11]([H:77])[H:78])([C:28](=[O:29])[O:30][H:75])[H:76])([H:73])[H:74])([H:71])[H:72])=[O:16])[H:70])([C:19]([S:20][H:62])([H:63])[H:64])[H:69])=[O:22])[H:68])([H:66])[H:67])=[O:26])[H:79])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:87])([H:88])[H:89])([H:90])[H:91])([H:92])[H:93])([H:94])[H:95])([H:96])[H:97].[O:27]([P:50]([O:49][P:46]([O:45][C:44]([C@@:43]1([H:107])[O:42][C@:41]([N:40]2:[C:36]3:[N:35]:[C:34]([H:98]):[N:33]:[C:32]([N:31]([H:112])[H:113]):[C:37]:3:[N:38]:[C:39]:2[H:99])([H:100])[C@@:60]([O:61][H:110])([H:111])[C@@:58]1([O:59][H:108])[H:109])([H:105])[H:106])(=[O:47])[O:48][H:101])(=[O:51])[O:52][H:102])[H:65].[H][O:53][P:54](=[O:55])([O:56][H:103])[O:57][H:104]