SMIRKS
[H]C([H])([H])C(=O)C([H])([H])C(=O)[O:7][H:61].[H]O[C@]1([H])[C@]([H])(OP(=O)(O[H])O[H])[C@@]([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])S[C:56](=[O:57])[C:58]([C:59]([S:60][H:88])([H:89])[H:90])([H:91])[H:92])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1>>[O:7]([C:56](=[O:57])[C:58]([C:59]([S:60][H:88])([H:89])[H:90])([H:91])[H:92])[H:61]
Derived Operators
EVODEX.1-F344 - Elemental Balance
| P | -3 |
| O | -18 |
| C | -25 |
| S | -1 |
| N | -7 |
| H | -40 |
EVODEX.1-M350 - Mass Difference
-851.1366
EVODEX.1-E1133 - Reaction Operator E
[#6](-[#6](=[#8])-[#6](-[#6](=[#8])-[#8:7]-[H:62])(-[H])-[H])(-[H])(-[H])-[H].[#6:10]-[#6:12](=[#8:13])-[#16]-[#6](-[#6](-[#7](-[#6](=[#8])-[#6](-[#6](-[#7](-[#6](=[#8])-[#6@](-[#8]-[H])(-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[#6@@]1(-[H])-[#8]-[#6@](-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H]>>[#8:7](-[#6:12](-[#6:10])=[#8:13])-[H:62]
EVODEX.1-C490 - Reaction Operator C
[H]-[#6](-[H])(-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#6](=[#8])-[#8:7].[H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6:13])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[#8:7]-[#6:13]
EVODEX.1-N600 - Reaction Operator N
[H]-[#6](-[H])(-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#6](=[#8])-[#8:7]-[H:63].[H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6:13](-[#6:11])=[#8:14])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[#8:7](-[#6:13](-[#6:11])=[#8:14])-[H:63]
EVODEX.1-Em581 - Reaction Operator Em
[#6]-[#6](=[#8])-[#8:7].[#6]-[#16]-[#6:13](-[#6:11])=[#8:14]>>[#8:7]-[#6:13](-[#6:11])=[#8:14]
EVODEX.1-Nm521 - Reaction Operator Nm
[#6]-[#6](=[#8])-[#8:7].[#6]-[#16]-[#6:13](-[#6:11])=[#8:14]>>[#8:7]-[#6:13](-[#6:11])=[#8:14]
Source Full Reactions
EVODEX.1-R4696
[C:1]([C:2](=[O:3])[C:4]([C:5](=[O:6])[O:7][H:61])([H:62])[H:63])([H:64])([H:65])[H:66].[C:8]([C:9]([C:10]([H:67])([H:68])[H:69])([C:11]([O:12][P:13](=[O:14])([O:15][H:70])[O:16][P:17](=[O:18])([O:19][H:71])[O:20][C:21]([C@@:22]1([H:72])[O:23][C@:24]([N:25]2:[C:26]([H:73]):[N:27]:[C:28]3:[C:29]([N:30]([H:74])[H:75]):[N:31]:[C:32]([H:76]):[N:33]:[C:34]:2:3)([H:77])[C@@:35]([O:36][H:78])([H:79])[C@@:37]1([O:38][P:39](=[O:40])([O:41][H:80])[O:42][H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[C@@:43]([O:44][H:87])([C:45](=[O:46])[N:47]([C:48]([C:49]([C:50](=[O:51])[N:52]([C:53]([C:54]([S:55][C:56](=[O:57])[C:58]([C:59]([S:60][H:88])([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])[H:97])([H:98])[H:99])([H:100])[H:101])[H:102])[H:103])([H:104])([H:105])[H:106]>>[C:1]([C:2](=[O:3])[C:4]([C:5](=[O:6])[S:55][C:54]([C:53]([N:52]([C:50]([C:49]([C:48]([N:47]([C:45]([C@@:43]([C:9]([C:8]([H:104])([H:105])[H:106])([C:10]([H:67])([H:68])[H:69])[C:11]([O:12][P:13](=[O:14])([O:15][H:70])[O:16][P:17](=[O:18])([O:19][H:71])[O:20][C:21]([C@@:22]1([H:72])[O:23][C@:24]([N:25]2:[C:26]([H:73]):[N:27]:[C:28]3:[C:29]([N:30]([H:74])[H:75]):[N:31]:[C:32]([H:76]):[N:33]:[C:34]:2:3)([H:77])[C@@:35]([O:36][H:78])([H:79])[C@@:37]1([O:38][P:39](=[O:40])([O:41][H:80])[O:42][H:81])[H:82])([H:83])[H:84])([H:85])[H:86])([O:44][H:87])[H:103])=[O:46])[H:102])([H:100])[H:101])([H:98])[H:99])=[O:51])[H:97])([H:95])[H:96])([H:93])[H:94])([H:62])[H:63])([H:64])([H:65])[H:66].[O:7]([C:56](=[O:57])[C:58]([C:59]([S:60][H:88])([H:89])[H:90])([H:91])[H:92])[H:61]