SMIRKS
[H][N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:64])([H:65])[H:66])([H:62])[H:63])([H:60])[H:61])([C:7](=[O:8])[O:9][H:58])[H:59])[H:56].[N:25]([C:26]1:[N:27]:[C:28]([H:79]):[N:29]:[C:30]2:[C:31]:1:[N:32]:[C:33]([H:80]):[N:34]:2[C@:35]1([H:81])[O:36][C@@:37]([C:38]([O:39][P:40](=[O:41])([O:42][H:82])[O:43][P:44](=[O:45])([O:46][H:83])[O:47][P:48](=[O:49])([O:50][H:84])[O:51][H:85])([H:86])[H:87])([H:88])[C@:52]([O:53][H:89])([H:90])[C@:54]1([O:55][H:91])[H:92])([H:93])[H:94]>>[H]C1:C([H]):C([H]):C2:C(:C:1[H]):C(C([H])([H])[C@@]([H])(C(=O)[N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:64])([H:65])[H:66])([H:62])[H:63])([H:60])[H:61])([C:7](=[O:8])[O:9][H:58])[H:59])[H:56])N([H])[H]):C([H]):N:2[H].[H]O[P:44]([O:43][P:40]([O:39][C:38]([C@@:37]1([H:88])[O:36][C@:35]([N:34]2:[C:30]3:[N:29]:[C:28]([H:79]):[N:27]:[C:26]([N:25]([H:93])[H:94]):[C:31]:3:[N:32]:[C:33]:2[H:80])([H:81])[C@@:54]([O:55][H:91])([H:92])[C@@:52]1([O:53][H:89])[H:90])([H:86])[H:87])(=[O:41])[O:42][H:82])(=[O:45])[O:46][H:83].[H][O:47][P:48](=[O:49])([O:50][H:84])[O:51][H:85]
Derived Operators
EVODEX.1-F89 - Elemental Balance
| O | 2 |
| C | 11 |
| N | 2 |
| H | 12 |
EVODEX.1-M107 - Mass Difference
204.08996
EVODEX.1-E660 - Reaction Operator E
[#7:1](-[#6@@:2])(-[H:59])-[H].([#8:41]-[#15:42](=[#8:43])(-[#8:44])-[#8:45]-[#15:46].[#8:51]-[#6@@:50](-[#6@@:35])(-[H:72])-[#6@:52](-[#6@:33])(-[#8:53])-[H:74])>>[#7:1](-[#6@@:2])(-[#6](-[#6@@](-[#7](-[H])-[H])(-[#6](-[#6]1:[#6](-[H]):[#7](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)(-[H])-[H])-[H])=[#8])-[H:59].([#8](-[#15:42](-[#8:41])(=[#8:43])-[#8:44])-[H].[#8:53]-[#6@:52](-[#6@:33])(-[H:74])-[#6@@:50](-[#6@@:35])(-[#8:51])-[H:72]).[#8:45](-[#15:46])-[H]
EVODEX.1-C848 - Reaction Operator C
[H]-[#7:1].([#15:42]-[#8:45].[#6@:50]-[#6@:52])>>[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](:[#6]:1-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:1])-[#7](-[H])-[H]):[#6](-[H]):[#7]:2-[H].([H]-[#8]-[#15:42].[#6@@:52]-[#6@@:50]).[H]-[#8:45]
EVODEX.1-N1059 - Reaction Operator N
[H]-[#7:1](-[#6@@:2])-[H:59].([#8:41]-[#15:42](=[#8:43])(-[#8:44])-[#8:45]-[#15:46].[#8:51]-[#6@@:50](-[#6@@:35])(-[H:72])-[#6@:52](-[#6@:33])(-[#8:53])-[H:74])>>[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](:[#6]:1-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:1](-[#6@@:2])-[H:59])-[#7](-[H])-[H]):[#6](-[H]):[#7]:2-[H].([H]-[#8]-[#15:42](-[#8:41])(=[#8:43])-[#8:44].[#8:53]-[#6@:52](-[#6@:33])(-[H:74])-[#6@@:50](-[#6@@:35])(-[#8:51])-[H:72]).[H]-[#8:45]-[#15:46]
EVODEX.1-Em22 - Reaction Operator Em
[H]-[#7:47]-[#6:46].[#8:73]-[#15:74](=[#8:75])(-[#8:76])-[#8:77]-[#15:78]>>[#6]-[#6](=[#8])-[#7:47]-[#6:46].[H]-[#8]-[#15:74](-[#8:73])(=[#8:75])-[#8:76].[H]-[#8:77]-[#15:78]
EVODEX.1-Cm36 - Reaction Operator Cm
[H]-[#7:47].[#15:74]-[#8:77]>>[#6]-[#7:47].[#8]-[#15:74].[H]-[#8:77]
EVODEX.1-Nm22 - Reaction Operator Nm
[H]-[#7:47]-[#6:46].[#8:73]-[#15:74](=[#8:75])(-[#8:76])-[#8:77]-[#15:78]>>[#6]-[#6](=[#8])-[#7:47]-[#6:46].[H]-[#8]-[#15:74](-[#8:73])(=[#8:75])-[#8:76].[H]-[#8:77]-[#15:78]
Source Full Reactions
EVODEX.1-R7811
[H][N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:64])([H:65])[H:66])([H:62])[H:63])([H:60])[H:61])([C:7](=[O:8])[O:9][H:58])[H:59])[H:56].[N:10]([C@@:11]([C:12]([C:13]1:[C:14]([H:67]):[N:15]([H:68]):[C:16]2:[C:17]([H:69]):[C:18]([H:70]):[C:19]([H:71]):[C:20]([H:72]):[C:21]:1:2)([H:73])[H:74])([C:22](=[O:23])[O:24][H:75])[H:76])([H:77])[H:78].[N:25]([C:26]1:[N:27]:[C:28]([H:79]):[N:29]:[C:30]2:[C:31]:1:[N:32]:[C:33]([H:80]):[N:34]:2[C@:35]1([H:81])[O:36][C@@:37]([C:38]([O:39][P:40](=[O:41])([O:42][H:82])[O:43][P:44](=[O:45])([O:46][H:83])[O:47][P:48](=[O:49])([O:50][H:84])[O:51][H:85])([H:86])[H:87])([H:88])[C@:52]([O:53][H:89])([H:90])[C@:54]1([O:55][H:91])[H:92])([H:93])[H:94]>>[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([C:22]([C@@:11]([N:10]([H:77])[H:78])([C:12]([C:13]1:[C:14]([H:67]):[N:15]([H:68]):[C:16]2:[C:17]([H:69]):[C:18]([H:70]):[C:19]([H:71]):[C:20]([H:72]):[C:21]:1:2)([H:73])[H:74])[H:76])=[O:23])[H:56])([C:7](=[O:8])[O:9][H:58])[H:59])([H:60])[H:61])([H:62])[H:63])([H:64])([H:65])[H:66].[O:24]([P:44]([O:43][P:40]([O:39][C:38]([C@@:37]1([H:88])[O:36][C@:35]([N:34]2:[C:30]3:[N:29]:[C:28]([H:79]):[N:27]:[C:26]([N:25]([H:93])[H:94]):[C:31]:3:[N:32]:[C:33]:2[H:80])([H:81])[C@@:54]([O:55][H:91])([H:92])[C@@:52]1([O:53][H:89])[H:90])([H:86])[H:87])(=[O:41])[O:42][H:82])(=[O:45])[O:46][H:83])[H:75].[H][O:47][P:48](=[O:49])([O:50][H:84])[O:51][H:85]