SMIRKS
[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([H:54])[H:55])([C:7](=[O:8])[O:9][H:56])[H:57])([H:58])[H:59])([H:60])[H:61])([H:62])([H:63])[H:64].[N:16]([C:17]1:[N:18]:[C:19]([H:65]):[N:20]:[C:21]2:[C:22]:1:[N:23]:[C:24]([H:66]):[N:25]:2[C@:26]1([H:67])[O:27][C@@:28]([C:29]([O:30][P:31](=[O:32])([O:33][H:68])[O:34][P:35](=[O:36])([O:37][H:69])[O:38][P:39](=[O:40])([O:41][H:70])[O:42][H:71])([H:72])[H:73])([H:74])[C@:43]([O:44][H:75])([H:76])[C@:45]1([O:46][H:77])[H:78])([H:79])[H:80]>>[H]OC(=O)[C@@]([H])(N([H])[C:7]([C@:5]([C:4]([C:3]([S:2][C:1]([H:62])([H:63])[H:64])([H:60])[H:61])([H:58])[H:59])([N:6]([H:54])[H:55])[H:57])=[O:8])C([H])([H])[H].[H][O:38][P:39](=[O:40])([O:41][H:70])[O:42][H:71].[O:9]([P:35]([O:34][P:31]([O:30][C:29]([C@@:28]1([H:74])[O:27][C@:26]([N:25]2:[C:21]3:[N:20]:[C:19]([H:65]):[N:18]:[C:17]([N:16]([H:79])[H:80]):[C:22]:3:[N:23]:[C:24]:2[H:66])([H:67])[C@@:45]([O:46][H:77])([H:78])[C@@:43]1([O:44][H:75])[H:76])([H:72])[H:73])(=[O:32])[O:33][H:68])(=[O:36])[O:37][H:69])[H:56]
Derived Operators
EVODEX.1-F147 - Elemental Balance
| O | 2 |
| C | 3 |
| N | 1 |
| H | 7 |
EVODEX.1-M46 - Mass Difference
89.04771000000001
EVODEX.1-E808 - Reaction Operator E
[#6:42](-[#6@:40])(=[#8:43])-[#8:44]-[H:108].([#8:69]-[#15:70](=[#8:71])(-[#8:72])-[#8:73]-[#15:74].[#8:79]-[#6@@:78](-[#6@@:63])(-[H:133])-[#6@:80](-[#6@:61])(-[#8:81])-[H:135])>>[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6@@](-[#6](-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].([#8:44](-[#15:70](-[#8:69])(=[#8:71])-[#8:72])-[H:108].[#8:81]-[#6@:80](-[#6@:61])(-[H:135])-[#6@@:78](-[#6@@:63])(-[#8:79])-[H:133]).[#8:73](-[#15:74])-[H]
EVODEX.1-C941 - Reaction Operator C
([#15:39]-[#8:42].[#6@:47]-[#6@:49]).[#6:17]-[#8:19]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:17])-[#6](-[H])(-[H])-[H].([#8:19]-[#15:39].[#6@@:49]-[#6@@:47]).[H]-[#8:42]
EVODEX.1-N1178 - Reaction Operator N
([#8:38]-[#15:39](=[#8:40])(-[#8:41])-[#8:42]-[#15:43].[#8:48]-[#6@@:47](-[#6@@:32])(-[H:69])-[#6@:49](-[#6@:30])(-[#8:50])-[H:71]).[#6:17](-[#6@@:8])(=[#8:18])-[#8:19]-[H:81]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:17](-[#6@@:8])=[#8:18])-[#6](-[H])(-[H])-[H].([#8:19](-[#15:39](-[#8:38])(=[#8:40])-[#8:41])-[H:81].[#8:50]-[#6@:49](-[#6@:30])(-[H:71])-[#6@@:47](-[#6@@:32])(-[#8:48])-[H:69]).[H]-[#8:42]-[#15:43]
EVODEX.1-Em24 - Reaction Operator Em
[#6:40]-[#6:42](=[#8:43])-[#8:44].[#8:71]-[#15:72](=[#8:73])(-[#8:74])-[#8:75]-[#15:76]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74].[H]-[#8:75]-[#15:76]
EVODEX.1-Cm38 - Reaction Operator Cm
[#6:42]-[#8:44].[#15:72]-[#8:75]>>[#7]-[#6:42].[#8:44]-[#15:72].[H]-[#8:75]
EVODEX.1-Nm24 - Reaction Operator Nm
[#6:40]-[#6:42](=[#8:43])-[#8:44].[#8:71]-[#15:72](=[#8:73])(-[#8:74])-[#8:75]-[#15:76]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74].[H]-[#8:75]-[#15:76]
Source Full Reactions
EVODEX.1-R7827
[H][N:12]([C@@:11]([C:10]([H:51])([H:52])[H:53])([C:13](=[O:14])[O:15][H:49])[H:50])[H:47].[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([H:54])[H:55])([C:7](=[O:8])[O:9][H:56])[H:57])([H:58])[H:59])([H:60])[H:61])([H:62])([H:63])[H:64].[N:16]([C:17]1:[N:18]:[C:19]([H:65]):[N:20]:[C:21]2:[C:22]:1:[N:23]:[C:24]([H:66]):[N:25]:2[C@:26]1([H:67])[O:27][C@@:28]([C:29]([O:30][P:31](=[O:32])([O:33][H:68])[O:34][P:35](=[O:36])([O:37][H:69])[O:38][P:39](=[O:40])([O:41][H:70])[O:42][H:71])([H:72])[H:73])([H:74])[C@:43]([O:44][H:75])([H:76])[C@:45]1([O:46][H:77])[H:78])([H:79])[H:80]>>[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([H:54])[H:55])([C:7](=[O:8])[N:12]([C@@:11]([C:10]([H:51])([H:52])[H:53])([C:13](=[O:14])[O:15][H:49])[H:50])[H:47])[H:57])([H:58])[H:59])([H:60])[H:61])([H:62])([H:63])[H:64].[H][O:38][P:39](=[O:40])([O:41][H:70])[O:42][H:71].[O:9]([P:35]([O:34][P:31]([O:30][C:29]([C@@:28]1([H:74])[O:27][C@:26]([N:25]2:[C:21]3:[N:20]:[C:19]([H:65]):[N:18]:[C:17]([N:16]([H:79])[H:80]):[C:22]:3:[N:23]:[C:24]:2[H:66])([H:67])[C@@:45]([O:46][H:77])([H:78])[C@@:43]1([O:44][H:75])[H:76])([H:72])[H:73])(=[O:32])[O:33][H:68])(=[O:36])[O:37][H:69])[H:56]