SMIRKS
[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])[S+](C([H])([H])[C@@]1([H])O[C@@]([H])(N2:C([H]):N:C3:C(N([H])[H]):N:C([H]):N:C:3:2)[C@]([H])(O[H])[C@]1([H])O[H])[C:15]([H:62])([H:63])[H:64].[H][O:14][C:13]1:[C:3]([O:2][C:1]([H:76])([H:77])[H:78]):[C:4]([H:65]):[C:5]([C:6]([C:7]([C:8]([C:9]([H:66])([H:67])[H:68])=[O:10])([H:69])[H:70])([H:71])[H:72]):[C:11]([H:73]):[C:12]:1[H:74]>>[C:1]([O:2][C:3]1:[C:4]([H:65]):[C:5]([C:6]([C:7]([C:8]([C:9]([H:66])([H:67])[H:68])=[O:10])([H:69])[H:70])([H:71])[H:72]):[C:11]([H:73]):[C:12]([H:74]):[C:13]:1[O:14][C:15]([H:62])([H:63])[H:64])([H:76])([H:77])[H:78]
Derived Operators
EVODEX.1-F289 - Elemental Balance
| O | -5 |
| C | -14 |
| S | -1 |
| N | -6 |
| H | -21 |
EVODEX.1-M38 - Mass Difference
-385.12963
EVODEX.1-E1050 - Reaction Operator E
[#6:21]-[#8:22]-[H].[#6:27](-[#16](-[#6](-[#6](-[#6@](-[#7](-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])(-[H])-[H])(-[H])-[H])-[#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]-[H])-[H])(-[H])-[H])(-[H:98])(-[H:99])-[H:100]>>[#6:21]-[#8:22]-[#6:27](-[H:98])(-[H:99])-[H:100]
EVODEX.1-C254 - Reaction Operator C
[H]-[#8:12].[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16](-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#6@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H])-[#6:23]>>[#8:12]-[#6:23]
EVODEX.1-N270 - Reaction Operator N
[H]-[#8:12]-[#6:11].[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16](-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#6@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H])-[#6:23](-[H:82])(-[H:83])-[H:84]>>[#6:11]-[#8:12]-[#6:23](-[H:82])(-[H:83])-[H:84]
EVODEX.1-Em392 - Reaction Operator Em
[H]-[#8:12]-[#6:11].[#6]-[#16](-[#6])-[#6:23]>>[#6:11]-[#8:12]-[#6:23]
EVODEX.1-Nm352 - Reaction Operator Nm
[H]-[#8:12]-[#6:11].[#6]-[#16](-[#6])-[#6:23]>>[#6:11]-[#8:12]-[#6:23]
Source Full Reactions
EVODEX.1-R1342
[C:15]([S+:16]([C:17]([C:18]([C@:19]([N:20]([H:42])[H:43])([C:21](=[O:22])[O:23][H:44])[H:45])([H:46])[H:47])([H:48])[H:49])[C:24]([C@@:25]1([H:50])[O:26][C@:27]([N:28]2:[C:29]([H:51]):[N:30]:[C:31]3:[C:32]([N:33]([H:52])[H:53]):[N:34]:[C:35]([H:54]):[N:36]:[C:37]:2:3)([H:55])[C@@:38]([O:39][H:56])([H:57])[C@@:40]1([O:41][H:58])[H:59])([H:60])[H:61])([H:62])([H:63])[H:64].[H][O:14][C:13]1:[C:3]([O:2][C:1]([H:76])([H:77])[H:78]):[C:4]([H:65]):[C:5]([C:6]([C:7]([C:8]([C:9]([H:66])([H:67])[H:68])=[O:10])([H:69])[H:70])([H:71])[H:72]):[C:11]([H:73]):[C:12]:1[H:74]>>[C:1]([O:2][C:3]1:[C:4]([H:65]):[C:5]([C:6]([C:7]([C:8]([C:9]([H:66])([H:67])[H:68])=[O:10])([H:69])[H:70])([H:71])[H:72]):[C:11]([H:73]):[C:12]([H:74]):[C:13]:1[O:14][C:15]([H:62])([H:63])[H:64])([H:76])([H:77])[H:78].[HH].[S:16]([C:17]([C:18]([C@:19]([N:20]([H:42])[H:43])([C:21](=[O:22])[O:23][H:44])[H:45])([H:46])[H:47])([H:48])[H:49])[C:24]([C@@:25]1([H:50])[O:26][C@:27]([N:28]2:[C:29]([H:51]):[N:30]:[C:31]3:[C:32]([N:33]([H:52])[H:53]):[N:34]:[C:35]([H:54]):[N:36]:[C:37]:2:3)([H:55])[C@@:38]([O:39][H:56])([H:57])[C@@:40]1([O:41][H:58])[H:59])([H:60])[H:61]