SMIRKS
[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([H:42])[H:43])([C:7](=[O:8])[O:9][H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])([H:51])[H:52].[H]OP(=O)(O[H])OP(=O)(O[H])O[P:25]([O:24][C:23]([C@@:22]1([H:62])[O:21][C@:20]([N:19]2:[C:15]3:[N:14]:[C:13]([H:53]):[N:12]:[C:11]([N:10]([H:67])[H:68]):[C:16]:3:[N:17]:[C:18]:2[H:54])([H:55])[C@@:39]([O:40][H:65])([H:66])[C@@:37]1([O:38][H:63])[H:64])([H:60])[H:61])(=[O:26])[O:27][H:56].[H][O:41][H:69]>>[C:1]([S+:2]([C:3]([C:4]([C@:5]([N:6]([H:42])[H:43])([C:7](=[O:8])[O:9][H:44])[H:45])([H:46])[H:47])([H:48])[H:49])[C:23]([C@@:22]1([H:62])[O:21][C@:20]([N:19]2:[C:15]3:[N:14]:[C:13]([H:53]):[N:12]:[C:11]([N:10]([H:67])[H:68]):[C:16]:3:[N:17]:[C:18]:2[H:54])([H:55])[C@@:39]([O:40][H:65])([H:66])[C@@:37]1([O:38][H:63])[H:64])([H:60])[H:61])([H:50])([H:51])[H:52].[H][O:24][P:25](=[O:26])([O:27][H:56])[O:41][H:69]
Derived Operators
EVODEX.1-F218 - Elemental Balance
| P | -2 |
| O | -7 |
| H | -3 |
EVODEX.1-M286 - Mass Difference
-176.93539
EVODEX.1-E927 - Reaction Operator E
[#6:3]-[#16:4]-[#6:5].[#6:25](-[#6@@:24]-[#6@:39](-[#8:40])(-[H:65])-[#6@:41](-[#6@:22])(-[#8:42])-[H:67])(-[#8:26]-[#15:27](=[#8:28])(-[#8:29])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])(-[H:61])-[H:62].[#8:43](-[H:70])-[H]>>[#6:3]-[#16:4](-[#6:5])-[#6:25](-[#6@@:24]-[#6@:39](-[#6@:41](-[#6@:22])(-[#8:42])-[H:67])(-[#8:40])-[H:65])(-[H:61])-[H:62].[#8:26](-[#15:27](=[#8:28])(-[#8:29])-[#8:43]-[H:70])-[H]
EVODEX.1-C414 - Reaction Operator C
[#16:6].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:29]-[#8:28]-[#6:27].[H]-[#8:45]>>[#16:6]-[#6:27].[H]-[#8:28]-[#15:29]-[#8:45]
EVODEX.1-N495 - Reaction Operator N
[#6:5]-[#16:6]-[#6:7].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:29](-[#8:28]-[#6:27](-[#6@@:26])(-[H:70])-[H:71])(=[#8:30])-[#8:31].[H]-[#8:45]-[H:79]>>[#6:5]-[#16:6](-[#6:7])-[#6:27](-[#6@@:26])(-[H:70])-[H:71].[H]-[#8:28]-[#15:29](=[#8:30])(-[#8:31])-[#8:45]-[H:79]
EVODEX.1-Em528 - Reaction Operator Em
[#6:5]-[#16:6]-[#6:7].[#15]-[#8]-[#15:29](-[#8:28]-[#6:27]-[#6:26])(=[#8:30])-[#8:31].[H]-[#8:45]>>[#6:5]-[#16:6](-[#6:7])-[#6:27]-[#6:26].[H]-[#8:28]-[#15:29](=[#8:30])(-[#8:31])-[#8:45]
EVODEX.1-Cm246 - Reaction Operator Cm
[#16:6].[#8]-[#15:29]-[#8:28]-[#6:27].[H]-[#8:45]>>[#16:6]-[#6:27].[H]-[#8:28]-[#15:29]-[#8:45]
EVODEX.1-Nm479 - Reaction Operator Nm
[#6:5]-[#16:6]-[#6:7].[#15]-[#8]-[#15:29](-[#8:28]-[#6:27]-[#6:26])(=[#8:30])-[#8:31].[H]-[#8:45]>>[#6:5]-[#16:6](-[#6:7])-[#6:27]-[#6:26].[H]-[#8:28]-[#15:29](=[#8:30])(-[#8:31])-[#8:45]
Source Full Reactions
EVODEX.1-R3481
[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([H:42])[H:43])([C:7](=[O:8])[O:9][H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])([H:51])[H:52].[HH].[N:10]([C:11]1:[N:12]:[C:13]([H:53]):[N:14]:[C:15]2:[C:16]:1:[N:17]:[C:18]([H:54]):[N:19]:2[C@:20]1([H:55])[O:21][C@@:22]([C:23]([O:24][P:25](=[O:26])([O:27][H:56])[O:28][P:29](=[O:30])([O:31][H:57])[O:32][P:33](=[O:34])([O:35][H:58])[O:36][H:59])([H:60])[H:61])([H:62])[C@:37]([O:38][H:63])([H:64])[C@:39]1([O:40][H:65])[H:66])([H:67])[H:68].[H][O:41][H:69]>>[C:1]([S+:2]([C:3]([C:4]([C@:5]([N:6]([H:42])[H:43])([C:7](=[O:8])[O:9][H:44])[H:45])([H:46])[H:47])([H:48])[H:49])[C:23]([C@@:22]1([H:62])[O:21][C@:20]([N:19]2:[C:15]3:[N:14]:[C:13]([H:53]):[N:12]:[C:11]([N:10]([H:67])[H:68]):[C:16]:3:[N:17]:[C:18]:2[H:54])([H:55])[C@@:39]([O:40][H:65])([H:66])[C@@:37]1([O:38][H:63])[H:64])([H:60])[H:61])([H:50])([H:51])[H:52].[H][O:24][P:25](=[O:26])([O:27][H:56])[O:41][H:69].[H][O:28][P:29](=[O:30])([O:31][H:57])[O:32][P:33](=[O:34])([O:35][H:58])[O:36][H:59]