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:80])([H:81])[H:82])[C:3]([H:55])([H:56])[H:57])[H:79])([H:77])[H:78])([H:75])[H:76])[C:8]([H:58])([H:59])[H:60])[H:74])([H:72])[H:73])([H:70])[H:71])[C:13]([H:61])([H:62])[H:63])[H:69])([H:67])[H:68].[H][S:39][C:38]([C@@:36]([C:34]([N:33]([C@:32]([C:30]([N:29]([C@@:28]([C@@:26]([C:25]([H:109])([H:110])[H:111])([O:27][H:83])[H:108])([C:43](=[O:44])[N:45]([C@@:46]([C:47]([C:48]([C:49]([N:50]([H:98])[H:99])=[O:51])([H:100])[H:101])([H:102])[H:103])([C:52](=[O:53])[O:54][H:104])[H:105])[H:106])[H:107])[H:97])=[O:31])([C@@:40]([C:41]([H:91])([H:92])[H:93])([O:42][H:94])[H:95])[H:96])[H:90])=[O:35])([N:37]([H:84])[H:85])[H:89])([H:87])[H:88]>>[C:1]([C:2]([C:3]([H:55])([H:56])[H:57])=[C:4]([C:5]([C:6]([C:7]([C:8]([H:58])([H:59])[H:60])=[C:9]([C:10]([C:11]([C:12]([C:13]([H:61])([H:62])[H:63])=[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:109])([H:110])[H:111])([O:27][H:83])[H:108])([C:43](=[O:44])[N:45]([C@@:46]([C:47]([C:48]([C:49]([N:50]([H:98])[H:99])=[O:51])([H:100])[H:101])([H:102])[H:103])([C:52](=[O:53])[O:54][H:104])[H:105])[H:106])[H:107])[H:97])=[O:31])([C@@:40]([C:41]([H:91])([H:92])[H:93])([O:42][H:94])[H:95])[H:96])[H:90])=[O:35])([N:37]([H:84])[H:85])[H:89])([H:87])[H:88])([H:67])[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]
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-R3439
[C:1]([C:2]([C:3]([H:55])([H:56])[H:57])=[C:4]([C:5]([C:6]([C:7]([C:8]([H:58])([H:59])[H:60])=[C:9]([C:10]([C:11]([C:12]([C:13]([H:61])([H:62])[H:63])=[C:14]([C:15]([O:16][P:17](=[O:18])([O:19][H:64])[O:20][P:21](=[O:22])([O:23][H:65])[O:24][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:78])[H:79])([H:80])([H:81])[H:82].[H][S:39][C:38]([C@@:36]([C:34]([N:33]([C@:32]([C:30]([N:29]([C@@:28]([C@@:26]([C:25]([H:109])([H:110])[H:111])([O:27][H:83])[H:108])([C:43](=[O:44])[N:45]([C@@:46]([C:47]([C:48]([C:49]([N:50]([H:98])[H:99])=[O:51])([H:100])[H:101])([H:102])[H:103])([C:52](=[O:53])[O:54][H:104])[H:105])[H:106])[H:107])[H:97])=[O:31])([C@@:40]([C:41]([H:91])([H:92])[H:93])([O:42][H:94])[H:95])[H:96])[H:90])=[O:35])([N:37]([H:84])[H:85])[H:89])([H:87])[H:88]>>[C:1]([C:2]([C:3]([H:55])([H:56])[H:57])=[C:4]([C:5]([C:6]([C:7]([C:8]([H:58])([H:59])[H:60])=[C:9]([C:10]([C:11]([C:12]([C:13]([H:61])([H:62])[H:63])=[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:109])([H:110])[H:111])([O:27][H:83])[H:108])([C:43](=[O:44])[N:45]([C@@:46]([C:47]([C:48]([C:49]([N:50]([H:98])[H:99])=[O:51])([H:100])[H:101])([H:102])[H:103])([C:52](=[O:53])[O:54][H:104])[H:105])[H:106])[H:107])[H:97])=[O:31])([C@@:40]([C:41]([H:91])([H:92])[H:93])([O:42][H:94])[H:95])[H:96])[H:90])=[O:35])([N:37]([H:84])[H:85])[H:89])([H:87])[H:88])([H:67])[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][O:16][P:17](=[O:18])([O:19][H:64])[O:20][P:21](=[O:22])([O:23][H:65])[O:24][H:66]