SMIRKS
[O:55]=[C:56]([O:57][H:102])[C:58]([C:59]([C:60]([O:61][H:103])([H:104])[H:105])([H:106])[H:107])([H:108])[H:109]>>[H]C([H])([H])C(=O)C([H])([H])C(=O)[O:57][H:102].[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:55])[C:58]([C:59]([C:60]([O:61][H:103])([H:104])[H:105])([H:106])[H:107])([H:108])[H:109])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1
Derived Operators
EVODEX.1-F298 - Elemental Balance
| P | 3 |
| O | 18 |
| C | 25 |
| S | 1 |
| N | 7 |
| H | 40 |
EVODEX.1-M321 - Mass Difference
851.1366
EVODEX.1-E1066 - Reaction Operator E
[#6:57]-[#6:59](=[#8:60])-[#8:61]-[H:103]>>[#6](-[#6](=[#8])-[#6](-[#6](=[#8])-[#8:61]-[H:103])(-[H])-[H])(-[H])(-[H])-[H].[#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])-[#6:59](-[#6:57])=[#8:60]
EVODEX.1-C489 - Reaction Operator C
[#6:56]-[#8:57]>>[H]-[#6](-[H])(-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#6](=[#8])-[#8:57].[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]-[#6:56])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2
EVODEX.1-N599 - Reaction Operator N
[#8:55]=[#6:56](-[#8:57]-[H:102])-[#6:58]>>[H]-[#6](-[H])(-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#6](=[#8])-[#8:57]-[H:102].[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]-[#6:56](=[#8:55])-[#6:58])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2
EVODEX.1-Em114 - Reaction Operator Em
[#8:55]=[#6:56](-[#8:57])-[#6:58]>>[#6]-[#6](=[#8])-[#8:57].[#6]-[#16]-[#6:56](=[#8:55])-[#6:58]
EVODEX.1-Nm146 - Reaction Operator Nm
[#8:55]=[#6:56](-[#8:57])-[#6:58]>>[#6]-[#6](=[#8])-[#8:57].[#6]-[#16]-[#6:56](=[#8:55])-[#6:58]
Source Full Reactions
EVODEX.1-R4707
[C:1]([C:2](=[O:3])[C:4]([C:5](=[O:6])[S:7][C:8]([C:9]([N:10]([C:11](=[O:12])[C:13]([C:14]([N:15]([C:16](=[O:17])[C@:18]([O:19][H:62])([C:20]([C:21]([H:63])([H:64])[H:65])([C:22]([H:66])([H:67])[H:68])[C:23]([O:24][P:25](=[O:26])([O:27][H:69])[O:28][P:29](=[O:30])([O:31][H:70])[O:32][C:33]([C@@:34]1([H:71])[O:35][C@:36]([N:37]2:[C:38]([H:72]):[N:39]:[C:40]3:[C:41]([N:42]([H:73])[H:74]):[N:43]:[C:44]([H:75]):[N:45]:[C:46]:2:3)([H:76])[C@@:47]([O:48][H:77])([H:78])[C@@:49]1([O:50][P:51](=[O:52])([O:53][H:79])[O:54][H:80])[H:81])([H:82])[H:83])([H:84])[H:85])[H:86])[H:87])([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].[O:55]=[C:56]([O:57][H:102])[C:58]([C:59]([C:60]([O:61][H:103])([H:104])[H:105])([H:106])[H:107])([H:108])[H:109]>>[C:1]([C:2](=[O:3])[C:4]([C:5](=[O:6])[O:57][H:102])([H:97])[H:98])([H:99])([H:100])[H:101].[S:7]([C:8]([C:9]([N:10]([C:11](=[O:12])[C:13]([C:14]([N:15]([C:16](=[O:17])[C@:18]([O:19][H:62])([C:20]([C:21]([H:63])([H:64])[H:65])([C:22]([H:66])([H:67])[H:68])[C:23]([O:24][P:25](=[O:26])([O:27][H:69])[O:28][P:29](=[O:30])([O:31][H:70])[O:32][C:33]([C@@:34]1([H:71])[O:35][C@:36]([N:37]2:[C:38]([H:72]):[N:39]:[C:40]3:[C:41]([N:42]([H:73])[H:74]):[N:43]:[C:44]([H:75]):[N:45]:[C:46]:2:3)([H:76])[C@@:47]([O:48][H:77])([H:78])[C@@:49]1([O:50][P:51](=[O:52])([O:53][H:79])[O:54][H:80])[H:81])([H:82])[H:83])([H:84])[H:85])[H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:92])([H:93])[H:94])([H:95])[H:96])[C:56](=[O:55])[C:58]([C:59]([C:60]([O:61][H:103])([H:104])[H:105])([H:106])[H:107])([H:108])[H:109]