SMIRKS
[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([H:48])[H:49])([C:7](=[O:8])[O:9][H:50])[H:51])([H:52])[H:53])([H:54])[H:55])([H:56])([H:57])[H:58]>>[H]OC(=O)[C@@]([H])(N([H])[C:7]([C@:5]([C:4]([C:3]([S:2][C:1]([H:56])([H:57])[H:58])([H:54])[H:55])([H:52])[H:53])([N:6]([H:48])[H:49])[H:51])=[O:8])C([H])([H])S[H].[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])OP(=O)(O[H])OP(=O)(O[H])[O:9][H:50]
Derived Operators
EVODEX.1-F563 - Elemental Balance
| P | 2 |
| O | 11 |
| C | 13 |
| S | 1 |
| N | 6 |
| H | 20 |
EVODEX.1-M531 - Mass Difference
530.0387999999999
EVODEX.1-E1386 - Reaction Operator E
[#6:42](-[#6@:40])(=[#8:43])-[#8:44]-[H:107]>>[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6@@](-[#6](-[#16]-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].[#8:44](-[#15](-[#8]-[#15](-[#8]-[#6](-[#6@@]1(-[H])-[#8]-[#6@](-[#7]2:[#6]3:[#7]:[#6](-[H]):[#7]:[#6](-[#7](-[H])-[H]):[#6]:3:[#7]:[#6]:2-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[H])-[H])(-[H])-[H])(=[#8])-[#8]-[H])(=[#8])-[#8]-[H])-[H:107]
EVODEX.1-C939 - Reaction Operator C
[#6:16]-[#8:18]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:16])-[#6](-[H])(-[H])-[#16]-[H].[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])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:18]
EVODEX.1-N1174 - Reaction Operator N
[#6:16](-[#6@@:9])(=[#8:17])-[#8:18]-[H:78]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:16](-[#6@@:9])=[#8:17])-[#6](-[H])(-[H])-[#16]-[H].[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])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:18]-[H:78]
EVODEX.1-Em21 - Reaction Operator Em
[#6:40]-[#6:42](=[#8:43])-[#8:44]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8]-[#15](=[#8])(-[#8])-[#8:44]
EVODEX.1-Nm21 - Reaction Operator Nm
[#6:40]-[#6:42](=[#8:43])-[#8:44]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8]-[#15](=[#8])(-[#8])-[#8:44]
Source Full Reactions
EVODEX.1-R7828
[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([H:48])[H:49])([C:7](=[O:8])[O:9][H:50])[H:51])([H:52])[H:53])([H:54])[H:55])([H:56])([H:57])[H:58].[H][N:10]([C@@:11]([C:12]([S:13][H:59])([H:60])[H:61])([C:14](=[O:15])[O:16][H:62])[H:63])[H:64].[N:17]([C:18]1:[N:19]:[C:20]([H:66]):[N:21]:[C:22]2:[C:23]:1:[N:24]:[C:25]([H:67]):[N:26]:2[C@:27]1([H:68])[O:28][C@@:29]([C:30]([O:31][P:32](=[O:33])([O:34][H:69])[O:35][P:36](=[O:37])([O:38][H:70])[O:39][P:40](=[O:41])([O:42][H:71])[O:43][H:72])([H:73])[H:74])([H:75])[C@:44]([O:45][H:76])([H:77])[C@:46]1([O:47][H:78])[H:79])([H:80])[H:81]>>[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([H:48])[H:49])([C:7](=[O:8])[N:10]([C@@:11]([C:12]([S:13][H:59])([H:60])[H:61])([C:14](=[O:15])[O:16][H:62])[H:63])[H:64])[H:51])([H:52])[H:53])([H:54])[H:55])([H:56])([H:57])[H:58].[H][O:39][P:40](=[O:41])([O:42][H:71])[O:43][H:72].[O:9]([P:36]([O:35][P:32]([O:31][C:30]([C@@:29]1([H:75])[O:28][C@:27]([N:26]2:[C:22]3:[N:21]:[C:20]([H:66]):[N:19]:[C:18]([N:17]([H:80])[H:81]):[C:23]:3:[N:24]:[C:25]:2[H:67])([H:68])[C@@:46]([O:47][H:78])([H:79])[C@@:44]1([O:45][H:76])[H:77])([H:73])[H:74])(=[O:33])[O:34][H:69])(=[O:37])[O:38][H:70])[H:50]