SMIRKS
[H]OP(=O)(O[H])OP(=O)(O[H])O[C:4]([C:3](=[C:2]([C:1]([H:100])([H:101])[H:102])[C:14]([C:15]([C:16](=[C:17]([C:18]([H:85])([H:86])[H:87])[C:19]([N:20]([C:21]1:[C:22]([H:88]):[C:23]([H:89]):[C:24]([H:90]):[C:25]([H:91]):[C:26]:1[C:27]([F:28])([F:29])[F:30])[H:92])([H:93])[H:94])[H:95])([H:96])[H:97])([H:98])[H:99])[H:84])([H:82])[H:83].[H][S:45][C:44]([C@@:43]([C:41]([N:40]([C@:39]([C:37]([N:36]([C@@:35]([C:34]([C:32]([C:31]([H:146])([H:147])[H:148])([C:33]([H:103])([H:104])[H:105])[H:145])([H:143])[H:144])([C:70](=[O:71])[N:72]([C@@:73]([C:74]([O:75][H:136])([H:137])[H:138])([C:76](=[O:77])[O:78][H:139])[H:140])[H:141])[H:142])[H:135])=[O:38])([C:67]([C:68]([H:127])([H:128])[H:129])([C:69]([H:130])([H:131])[H:132])[H:133])[H:134])[H:126])=[O:42])([N:46]([C:47](=[O:48])[C:49]([N:50]([S:51](=[O:52])(=[O:53])[C:54]1:[C:55]([H:109]):[C:56]([H:110]):[C:57]([H:111]):[C:58]2:[C:59]([N:60]([C:61]([H:112])([H:113])[H:114])[C:62]([H:115])([H:116])[H:117]):[C:63]([H:118]):[C:64]([H:119]):[C:65]([H:120]):[C:66]:1:2)[H:121])([H:122])[H:123])[H:124])[H:125])([H:107])[H:108]>>[C:1]([C:2](=[C:3]([C:4]([S:45][C:44]([C@@:43]([C:41]([N:40]([C@:39]([C:37]([N:36]([C@@:35]([C:34]([C:32]([C:31]([H:146])([H:147])[H:148])([C:33]([H:103])([H:104])[H:105])[H:145])([H:143])[H:144])([C:70](=[O:71])[N:72]([C@@:73]([C:74]([O:75][H:136])([H:137])[H:138])([C:76](=[O:77])[O:78][H:139])[H:140])[H:141])[H:142])[H:135])=[O:38])([C:67]([C:68]([H:127])([H:128])[H:129])([C:69]([H:130])([H:131])[H:132])[H:133])[H:134])[H:126])=[O:42])([N:46]([C:47](=[O:48])[C:49]([N:50]([S:51](=[O:52])(=[O:53])[C:54]1:[C:55]([H:109]):[C:56]([H:110]):[C:57]([H:111]):[C:58]2:[C:59]([N:60]([C:61]([H:112])([H:113])[H:114])[C:62]([H:115])([H:116])[H:117]):[C:63]([H:118]):[C:64]([H:119]):[C:65]([H:120]):[C:66]:1:2)[H:121])([H:122])[H:123])[H:124])[H:125])([H:107])[H:108])([H:82])[H:83])[H:84])[C:14]([C:15]([C:16](=[C:17]([C:18]([H:85])([H:86])[H:87])[C:19]([N:20]([C:21]1:[C:22]([H:88]):[C:23]([H:89]):[C:24]([H:90]):[C:25]([H:91]):[C:26]:1[C:27]([F:28])([F:29])[F:30])[H:92])([H:93])[H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])([H:101])[H:102]
Derived Operators
EVODEX.1-F111 - Elemental Balance
| P | -2 |
| O | -7 |
| H | -4 |
EVODEX.1-M8 - Mass Difference
-177.94322
EVODEX.1-E716 - Reaction Operator E
[#6:19]-[#6:20](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])(-[H:90])-[H:91].[#6:32]-[#6@:34](-[#7:35]-[#6:36]-[#6@@:38](-[#7:39]-[#6:40]-[#6@:42](-[#6:43]-[#16:44]-[H])(-[#7:45])-[H:138])(-[#6:62])-[H:147])(-[#6:65])-[H:159]>>[#6:19]-[#6:20](-[#16:44]-[#6:43]-[#6@@:42](-[#6:40]-[#7:39]-[#6@:38](-[#6:36]-[#7:35]-[#6@@:34](-[#6:32])(-[#6:65])-[H:159])(-[#6:62])-[H:147])(-[#7:45])-[H:138])(-[H:90])-[H:91]
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-R3402
[C:1]([C:2](=[C:3]([C:4]([O:5][P:6](=[O:7])([O:8][H:79])[O:9][P:10](=[O:11])([O:12][H:80])[O:13][H:81])([H:82])[H:83])[H:84])[C:14]([C:15]([C:16](=[C:17]([C:18]([H:85])([H:86])[H:87])[C:19]([N:20]([C:21]1:[C:22]([H:88]):[C:23]([H:89]):[C:24]([H:90]):[C:25]([H:91]):[C:26]:1[C:27]([F:28])([F:29])[F:30])[H:92])([H:93])[H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])([H:101])[H:102].[H][S:45][C:44]([C@@:43]([C:41]([N:40]([C@:39]([C:37]([N:36]([C@@:35]([C:34]([C:32]([C:31]([H:146])([H:147])[H:148])([C:33]([H:103])([H:104])[H:105])[H:145])([H:143])[H:144])([C:70](=[O:71])[N:72]([C@@:73]([C:74]([O:75][H:136])([H:137])[H:138])([C:76](=[O:77])[O:78][H:139])[H:140])[H:141])[H:142])[H:135])=[O:38])([C:67]([C:68]([H:127])([H:128])[H:129])([C:69]([H:130])([H:131])[H:132])[H:133])[H:134])[H:126])=[O:42])([N:46]([C:47](=[O:48])[C:49]([N:50]([S:51](=[O:52])(=[O:53])[C:54]1:[C:55]([H:109]):[C:56]([H:110]):[C:57]([H:111]):[C:58]2:[C:59]([N:60]([C:61]([H:112])([H:113])[H:114])[C:62]([H:115])([H:116])[H:117]):[C:63]([H:118]):[C:64]([H:119]):[C:65]([H:120]):[C:66]:1:2)[H:121])([H:122])[H:123])[H:124])[H:125])([H:107])[H:108]>>[C:1]([C:2](=[C:3]([C:4]([S:45][C:44]([C@@:43]([C:41]([N:40]([C@:39]([C:37]([N:36]([C@@:35]([C:34]([C:32]([C:31]([H:146])([H:147])[H:148])([C:33]([H:103])([H:104])[H:105])[H:145])([H:143])[H:144])([C:70](=[O:71])[N:72]([C@@:73]([C:74]([O:75][H:136])([H:137])[H:138])([C:76](=[O:77])[O:78][H:139])[H:140])[H:141])[H:142])[H:135])=[O:38])([C:67]([C:68]([H:127])([H:128])[H:129])([C:69]([H:130])([H:131])[H:132])[H:133])[H:134])[H:126])=[O:42])([N:46]([C:47](=[O:48])[C:49]([N:50]([S:51](=[O:52])(=[O:53])[C:54]1:[C:55]([H:109]):[C:56]([H:110]):[C:57]([H:111]):[C:58]2:[C:59]([N:60]([C:61]([H:112])([H:113])[H:114])[C:62]([H:115])([H:116])[H:117]):[C:63]([H:118]):[C:64]([H:119]):[C:65]([H:120]):[C:66]:1:2)[H:121])([H:122])[H:123])[H:124])[H:125])([H:107])[H:108])([H:82])[H:83])[H:84])[C:14]([C:15]([C:16](=[C:17]([C:18]([H:85])([H:86])[H:87])[C:19]([N:20]([C:21]1:[C:22]([H:88]):[C:23]([H:89]):[C:24]([H:90]):[C:25]([H:91]):[C:26]:1[C:27]([F:28])([F:29])[F:30])[H:92])([H:93])[H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])([H:101])[H:102].[H][O:5][P:6](=[O:7])([O:8][H:79])[O:9][P:10](=[O:11])([O:12][H:80])[O:13][H:81]