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:42][C:41]([C@@:39]([C:37]([N:36]([C@:33]([C:31]([N:30]([C@@:29]([C:28]([C:26]([C:25]([H:101])([H:102])[H:103])([C:27]([H:78])([H:79])[H:80])[H:100])([H:98])[H:99])([C:43](=[O:44])[N:45]([C:46]([C:47](=[O:48])[O:49][H:93])([H:94])[H:95])[H:96])[H:97])[H:92])=[O:32])([C:34]([O:35][H:81])([H:82])[H:83])[H:91])[H:90])=[O:38])([N:40]([H:84])[H:85])[H:89])([H:87])[H:88]>>[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:42][C:41]([C@@:39]([C:37]([N:36]([C@:33]([C:31]([N:30]([C@@:29]([C:28]([C:26]([C:25]([H:101])([H:102])[H:103])([C:27]([H:78])([H:79])[H:80])[H:100])([H:98])[H:99])([C:43](=[O:44])[N:45]([C:46]([C:47](=[O:48])[O:49][H:93])([H:94])[H:95])[H:96])[H:97])[H:92])=[O:32])([C:34]([O:35][H:81])([H:82])[H:83])[H:91])[H:90])=[O:38])([N:40]([H:84])[H:85])[H:89])([H:87])[H:88])([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-E705 - Reaction Operator E
[#6:19]-[#6:20](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])(-[H:94])-[H:95].([#6:31]-[#6@:33](-[#7:34])(-[#6:76])-[H:156].[#6:74]-[#16:75]-[H])>>([#6:19]-[#6:20](-[#16:75]-[#6:74])(-[H:94])-[H:95].[#7:34]-[#6@@:33](-[#6:31])(-[#6:76])-[H:156])
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-R3434
[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:42][C:41]([C@@:39]([C:37]([N:36]([C@:33]([C:31]([N:30]([C@@:29]([C:28]([C:26]([C:25]([H:101])([H:102])[H:103])([C:27]([H:78])([H:79])[H:80])[H:100])([H:98])[H:99])([C:43](=[O:44])[N:45]([C:46]([C:47](=[O:48])[O:49][H:93])([H:94])[H:95])[H:96])[H:97])[H:92])=[O:32])([C:34]([O:35][H:81])([H:82])[H:83])[H:91])[H:90])=[O:38])([N:40]([H:84])[H:85])[H:89])([H:87])[H:88]>>[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:42][C:41]([C@@:39]([C:37]([N:36]([C@:33]([C:31]([N:30]([C@@:29]([C:28]([C:26]([C:25]([H:101])([H:102])[H:103])([C:27]([H:78])([H:79])[H:80])[H:100])([H:98])[H:99])([C:43](=[O:44])[N:45]([C:46]([C:47](=[O:48])[O:49][H:93])([H:94])[H:95])[H:96])[H:97])[H:92])=[O:32])([C:34]([O:35][H:81])([H:82])[H:83])[H:91])[H:90])=[O:38])([N:40]([H:84])[H:85])[H:89])([H:87])[H:88])([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]