SMIRKS
[C:1]([C:2]([C:3]([C:4](=[O:5])[O:6][H:50])([H:51])[H:52])([C@:7]([N:8]([H:53])[H:54])([C:9](=[O:10])[O:11][H:55])[H:56])[H:57])([H:58])([H:59])[H:60].[N:19]([C:20]1:[N:21]:[C:22]([H:68]):[N:23]:[C:24]2:[C:25]:1:[N:26]:[C:27]([H:69]):[N:28]:2[C@:29]1([H:70])[O:30][C@@:31]([C:32]([O:33][P:34](=[O:35])([O:36][H:71])[O:37][P:38](=[O:39])([O:40][H:72])[O:41][P:42](=[O:43])([O:44][H:73])[O:45][H:74])([H:75])[H:76])([H:77])[C@:46]([O:47][H:78])([H:79])[C@:48]1([O:49][H:80])[H:81])([H:82])[H:83]>>[H]OC(=O)[C@@]([H])(N([H])[C:9]([C@:7]([C:2]([C:1]([H:58])([H:59])[H:60])([C:3]([C:4](=[O:5])[O:6][H:50])([H:51])[H:52])[H:57])([N:8]([H:53])[H:54])[H:56])=[O:10])C([H])([H])S[H].[O:11]([P:38]([O:37][P:34]([O:33][C:32]([C@@:31]1([H:77])[O:30][C@:29]([N:28]2:[C:24]3:[N:23]:[C:22]([H:68]):[N:21]:[C:20]([N:19]([H:82])[H:83]):[C:25]:3:[N:26]:[C:27]:2[H:69])([H:70])[C@@:48]([O:49][H:80])([H:81])[C@@:46]1([O:47][H:78])[H:79])([H:75])[H:76])(=[O:35])[O:36][H:71])(=[O:39])[O:40][H:72])[H:55].[H][O:41][P:42](=[O:43])([O:44][H:73])[O:45][H:74]
Derived Operators
EVODEX.1-F90 - Elemental Balance
| O | 2 |
| C | 3 |
| S | 1 |
| N | 1 |
| H | 7 |
EVODEX.1-M227 - Mass Difference
121.01981
EVODEX.1-E662 - Reaction Operator E
[#6:42](-[#6@:40])(=[#8:43])-[#8:44]-[H:107].([#8:70]-[#15:71](=[#8:72])(-[#8:73])-[#8:74]-[#15:75].[#8:80]-[#6@@:79](-[#6@@:64])(-[H:132])-[#6@:81](-[#6@:62])(-[#8:82])-[H:134])>>[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6@@](-[#6](-[#16]-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].([#8:44](-[#15:71](-[#8:70])(=[#8:72])-[#8:73])-[H:107].[#8:82]-[#6@:81](-[#6@:62])(-[H:134])-[#6@@:79](-[#6@@:64])(-[#8:80])-[H:132]).[#8:74](-[#15:75])-[H]
EVODEX.1-C808 - Reaction Operator C
[#6:17]-[#8:19].([#15:41]-[#8:44].[#6@:49]-[#6@:51])>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:17])-[#6](-[H])(-[H])-[#16]-[H].([#8:19]-[#15:41].[#6@@:51]-[#6@@:49]).[H]-[#8:44]
EVODEX.1-N1019 - Reaction Operator N
[#6:16]-[#6:17](=[#8:18])-[#8:19]-[H:64].([#8:40]-[#15:41](=[#8:42])(-[#8:43])-[#8:44]-[#15:45].[#8:50]-[#6@@:49](-[#6@@:34])(-[H:92])-[#6@:51](-[#6@:32])(-[#8:52])-[H:94])>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:17](-[#6:16])=[#8:18])-[#6](-[H])(-[H])-[#16]-[H].([#8:19](-[#15:41](-[#8:40])(=[#8:42])-[#8:43])-[H:64].[#8:52]-[#6@:51](-[#6@:32])(-[H:94])-[#6@@:49](-[#6@@:34])(-[#8:50])-[H:92]).[H]-[#8:44]-[#15:45]
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-R7679
[C:1]([C:2]([C:3]([C:4](=[O:5])[O:6][H:50])([H:51])[H:52])([C@:7]([N:8]([H:53])[H:54])([C:9](=[O:10])[O:11][H:55])[H:56])[H:57])([H:58])([H:59])[H:60].[H][N:12]([C@@:13]([C:14]([S:15][H:61])([H:62])[H:63])([C:16](=[O:17])[O:18][H:64])[H:65])[H:66].[N:19]([C:20]1:[N:21]:[C:22]([H:68]):[N:23]:[C:24]2:[C:25]:1:[N:26]:[C:27]([H:69]):[N:28]:2[C@:29]1([H:70])[O:30][C@@:31]([C:32]([O:33][P:34](=[O:35])([O:36][H:71])[O:37][P:38](=[O:39])([O:40][H:72])[O:41][P:42](=[O:43])([O:44][H:73])[O:45][H:74])([H:75])[H:76])([H:77])[C@:46]([O:47][H:78])([H:79])[C@:48]1([O:49][H:80])[H:81])([H:82])[H:83]>>[C:1]([C:2]([C:3]([C:4](=[O:5])[O:6][H:50])([H:51])[H:52])([C@:7]([N:8]([H:53])[H:54])([C:9](=[O:10])[N:12]([C@@:13]([C:14]([S:15][H:61])([H:62])[H:63])([C:16](=[O:17])[O:18][H:64])[H:65])[H:66])[H:56])[H:57])([H:58])([H:59])[H:60].[O:11]([P:38]([O:37][P:34]([O:33][C:32]([C@@:31]1([H:77])[O:30][C@:29]([N:28]2:[C:24]3:[N:23]:[C:22]([H:68]):[N:21]:[C:20]([N:19]([H:82])[H:83]):[C:25]:3:[N:26]:[C:27]:2[H:69])([H:70])[C@@:48]([O:49][H:80])([H:81])[C@@:46]1([O:47][H:78])[H:79])([H:75])[H:76])(=[O:35])[O:36][H:71])(=[O:39])[O:40][H:72])[H:55].[H][O:41][P:42](=[O:43])([O:44][H:73])[O:45][H:74]