SMIRKS
[C:1]([C:2](=[C:3]([C:4]([S:5][C:6]([C:7]([C@:8]([N:9]([H:45])[H:46])([C:10](=[O:11])[O:12][H:47])[H:48])([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])[H:55])[H:56])([H:57])([H:58])[H:59]>>[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):N:C3:C(N([H])[H]):N:C([H]):N:C:3:2)O[C@]1([H])C([H])([H])[S+:5]([C:4]([C:3](=[C:2]([C:1]([H:57])([H:58])[H:59])[H:56])[H:55])([H:53])[H:54])[C:6]([C:7]([C@:8]([N:9]([H:45])[H:46])([C:10](=[O:11])[O:12][H:47])[H:48])([H:49])[H:50])([H:51])[H:52]
Derived Operators
EVODEX.1-F424 - Elemental Balance
| O | 3 |
| C | 10 |
| N | 5 |
| H | 12 |
EVODEX.1-M412 - Mass Difference
250.09416
EVODEX.1-E1233 - Reaction Operator E
[#6:40]-[#16:41]-[#6:42]>>[#7](-[#6]1:[#7]:[#6](-[H]):[#7]:[#6]2:[#6]:1:[#7]:[#6](-[H]):[#7]:2-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#16:41](-[#6:40])-[#6:42])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]
EVODEX.1-C419 - Reaction Operator C
[#16:4]>>[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#16:4]
EVODEX.1-N500 - Reaction Operator N
[#6:3]-[#16:4]-[#6:5]>>[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#16:4](-[#6:3])-[#6:5]
EVODEX.1-Em532 - Reaction Operator Em
[#6:3]-[#16:4]-[#6:5]>>[#6]-[#6](-[H])(-[H])-[#16:4](-[#6:3])-[#6:5]
EVODEX.1-Nm483 - Reaction Operator Nm
[#6:3]-[#16:4]-[#6:5]>>[#6]-[#6](-[H])(-[H])-[#16:4](-[#6:3])-[#6:5]
Source Full Reactions
EVODEX.1-R3492
[C:1]([C:2](=[C:3]([C:4]([S:5][C:6]([C:7]([C@:8]([N:9]([H:45])[H:46])([C:10](=[O:11])[O:12][H:47])[H:48])([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])[H:55])[H:56])([H:57])([H:58])[H:59].[HH].[N:13]([C:14]1:[N:15]:[C:16]([H:60]):[N:17]:[C:18]2:[C:19]:1:[N:20]:[C:21]([H:61]):[N:22]:2[C@:23]1([H:62])[O:24][C@@:25]([C:26]([O:27][P:28](=[O:29])([O:30][H:63])[O:31][P:32](=[O:33])([O:34][H:64])[O:35][P:36](=[O:37])([O:38][H:65])[O:39][H:66])([H:67])[H:68])([H:69])[C@:40]([O:41][H:70])([H:71])[C@:42]1([O:43][H:72])[H:73])([H:74])[H:75].[H][O:44][H:76]>>[C:1]([C:2](=[C:3]([C:4]([S+:5]([C:6]([C:7]([C@:8]([N:9]([H:45])[H:46])([C:10](=[O:11])[O:12][H:47])[H:48])([H:49])[H:50])([H:51])[H:52])[C:26]([C@@:25]1([H:69])[O:24][C@:23]([N:22]2:[C:18]3:[N:17]:[C:16]([H:60]):[N:15]:[C:14]([N:13]([H:74])[H:75]):[C:19]:3:[N:20]:[C:21]:2[H:61])([H:62])[C@@:42]([O:43][H:72])([H:73])[C@@:40]1([O:41][H:70])[H:71])([H:67])[H:68])([H:53])[H:54])[H:55])[H:56])([H:57])([H:58])[H:59].[H][O:27][P:28](=[O:29])([O:30][H:63])[O:44][H:76].[H][O:31][P:32](=[O:33])([O:34][H:64])[O:35][P:36](=[O:37])([O:38][H:65])[O:39][H:66]