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:1]([H:59])([H:60])[H:61].[H][N:28]([C@@:29]([C:30]([C:31]1:[C:32]([H:62]):[N:33]:[C:34]([H:63]):[N:35]:1[H:64])([H:65])[H:66])([C:36](=[O:37])[O:38][H:67])[H:68])[H:69]>>[C:1]([N:28]([C@@:29]([C:30]([C:31]1:[C:32]([H:62]):[N:33]:[C:34]([H:63]):[N:35]:1[H:64])([H:65])[H:66])([C:36](=[O:37])[O:38][H:67])[H:68])[H:69])([H:59])([H:60])[H:61]
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-E1052 - Reaction Operator E
[#6:1](-[#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:56])(-[H:57])-[H:58].[#7:28](-[#6:29])(-[H:66])-[H]>>[#6:1](-[#7:28](-[#6:29])-[H:66])(-[H:56])(-[H:57])-[H:58]
EVODEX.1-C156 - Reaction Operator C
[H]-[#7:2].[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])-[#6:9]>>[#7:2]-[#6:9]
EVODEX.1-N269 - Reaction Operator N
[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])-[#6:1](-[H:59])(-[H:60])-[H:61].[H]-[#7:28](-[#6@@:29])-[H:69]>>[#6:1](-[#7:28](-[#6@@:29])-[H:69])(-[H:59])(-[H:60])-[H:61]
EVODEX.1-Em391 - Reaction Operator Em
[#6]-[#16](-[#6])-[#6:1].[H]-[#7:28]-[#6:29]>>[#6:1]-[#7:28]-[#6:29]
EVODEX.1-Nm351 - Reaction Operator Nm
[#6]-[#16](-[#6])-[#6:1].[H]-[#7:28]-[#6:29]>>[#6:1]-[#7:28]-[#6:29]
Source Full Reactions
EVODEX.1-R1640
[C:1]([S+:2]([C:3]([C:4]([C@:5]([N:6]([H:39])[H:40])([C:7](=[O:8])[O:9][H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[C:10]([C@@:11]1([H:47])[O:12][C@:13]([N:14]2:[C:15]([H:48]):[N:16]:[C:17]3:[C:18]([N:19]([H:49])[H:50]):[N:20]:[C:21]([H:51]):[N:22]:[C:23]:2:3)([H:52])[C@@:24]([O:25][H:53])([H:54])[C@@:26]1([O:27][H:55])[H:56])([H:57])[H:58])([H:59])([H:60])[H:61].[H][N:28]([C@@:29]([C:30]([C:31]1:[C:32]([H:62]):[N:33]:[C:34]([H:63]):[N:35]:1[H:64])([H:65])[H:66])([C:36](=[O:37])[O:38][H:67])[H:68])[H:69]>>[C:1]([N:28]([C@@:29]([C:30]([C:31]1:[C:32]([H:62]):[N:33]:[C:34]([H:63]):[N:35]:1[H:64])([H:65])[H:66])([C:36](=[O:37])[O:38][H:67])[H:68])[H:69])([H:59])([H:60])[H:61].[HH].[S:2]([C:3]([C:4]([C@:5]([N:6]([H:39])[H:40])([C:7](=[O:8])[O:9][H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[C:10]([C@@:11]1([H:47])[O:12][C@:13]([N:14]2:[C:15]([H:48]):[N:16]:[C:17]3:[C:18]([N:19]([H:49])[H:50]):[N:20]:[C:21]([H:51]):[N:22]:[C:23]:2:3)([H:52])[C@@:24]([O:25][H:53])([H:54])[C@@:26]1([O:27][H:55])[H:56])([H:57])[H:58]