SMIRKS
[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].[H]OP(=O)(O[H])O[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]>>[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]
Derived Operators
EVODEX.1-F175 - Elemental Balance
| P | -1 |
| O | -4 |
| H | -3 |
EVODEX.1-M10 - Mass Difference
-97.97689
EVODEX.1-E845 - Reaction Operator E
([#8:59]-[#15:60](=[#8:61])(-[#8:62])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:69]-[#6@@:68](-[#6@@:53])(-[H:83])-[#6@:70](-[#6@:51])(-[#8:71])-[H:85]).([#6:19]-[#6@:20](-[#7:21])(-[#6:38])-[H:103].[#6:31]-[#6:32](=[#8:33])-[#8:34]-[H:92]).[#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]).([#8:34](-[#15:60](-[#8:59])(=[#8:61])-[#8:62])-[H:92].[#8:71]-[#6@:70](-[#6@:51])(-[H:85])-[#6@@:68](-[#6@@:53])(-[#8:69])-[H:83])
EVODEX.1-C174 - Reaction Operator C
[H]-[#7:1].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:39].([#6:14]-[#8:16].[#6@@:7])>>([#7:1]-[#6:14].[#6@:7]).[#8:16]-[#15:39]
EVODEX.1-N1168 - Reaction Operator N
[H]-[#7:1](-[#6:2])-[H:54].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:39](-[#8:38])(=[#8:40])-[#8:41].([#7:6]-[#6@@:7](-[#6:8])(-[#6:17])-[H:81].[#6:13]-[#6:14](=[#8:15])-[#8:16]-[H:72])>>([#7:1](-[#6:2])(-[#6:14](-[#6:13])=[#8:15])-[H:54].[#6:8]-[#6@:7](-[#7:6])(-[#6:17])-[H:81]).[#8:16](-[#15:39](-[#8:38])(=[#8:40])-[#8:41])-[H:72]
EVODEX.1-Em34 - Reaction Operator Em
[#6:40]-[#6:42](=[#8:43])-[#8:44].[H]-[#7:47]-[#6:46].[#15]-[#8]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]>>[#6:40]-[#6:42](=[#8:43])-[#7:47]-[#6:46].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]
EVODEX.1-Cm50 - Reaction Operator Cm
[#6:42]-[#8:44].[H]-[#7:47].[#8]-[#15:72]>>[#6:42]-[#7:47].[#8:44]-[#15:72]
EVODEX.1-Nm35 - Reaction Operator Nm
[#6:40]-[#6:42](=[#8:43])-[#8:44].[H]-[#7:47]-[#6:46].[#15]-[#8]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]>>[#6:40]-[#6:42](=[#8:43])-[#7:47]-[#6:46].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]
Source Full Reactions
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]