SMIRKS
[C:1]([C:2]([C@:3]([C:4]([H:48])([H:49])[H:50])([C@:5]([N:6]([H:51])[H:52])([C:7](=[O:8])[O:9][H:53])[H:54])[H:55])([H:56])[H:57])([H:58])([H:59])[H:60].[N:17]([C:18]1:[N:19]:[C:20]([H:68]):[N:21]:[C:22]2:[C:23]:1:[N:24]:[C:25]([H:69]):[N:26]:2[C@:27]1([H:70])[O:28][C@@:29]([C:30]([O:31][P:32](=[O:33])([O:34][H:71])[O:35][P:36](=[O:37])([O:38][H:72])[O:39][P:40](=[O:41])([O:42][H:73])[O:43][H:74])([H:75])[H:76])([H:77])[C@:44]([O:45][H:78])([H:79])[C@:46]1([O:47][H:80])[H:81])([H:82])[H:83]>>[H]OC(=O)[C@@]([H])(N([H])[C:7]([C@:5]([C@:3]([C:2]([C:1]([H:58])([H:59])[H:60])([H:56])[H:57])([C:4]([H:48])([H:49])[H:50])[H:55])([N:6]([H:51])[H:52])[H:54])=[O:8])C([H])([H])S[H].[H][O:39][P:40](=[O:41])([O:42][H:73])[O:43][H:74].[O:9]([P:36]([O:35][P:32]([O:31][C:30]([C@@:29]1([H:77])[O:28][C@:27]([N:26]2:[C:22]3:[N:21]:[C:20]([H:68]):[N:19]:[C:18]([N:17]([H:82])[H:83]):[C:23]:3:[N:24]:[C:25]:2[H:69])([H:70])[C@@:46]([O:47][H:80])([H:81])[C@@:44]1([O:45][H:78])[H:79])([H:75])[H:76])(=[O:33])[O:34][H:71])(=[O:37])[O:38][H:72])[H:53]
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-R7837
[C:1]([C:2]([C@:3]([C:4]([H:48])([H:49])[H:50])([C@:5]([N:6]([H:51])[H:52])([C:7](=[O:8])[O:9][H:53])[H:54])[H:55])([H:56])[H:57])([H:58])([H:59])[H:60].[H][N:10]([C@@:11]([C:12]([S:13][H:61])([H:62])[H:63])([C:14](=[O:15])[O:16][H:64])[H:65])[H:66].[N:17]([C:18]1:[N:19]:[C:20]([H:68]):[N:21]:[C:22]2:[C:23]:1:[N:24]:[C:25]([H:69]):[N:26]:2[C@:27]1([H:70])[O:28][C@@:29]([C:30]([O:31][P:32](=[O:33])([O:34][H:71])[O:35][P:36](=[O:37])([O:38][H:72])[O:39][P:40](=[O:41])([O:42][H:73])[O:43][H:74])([H:75])[H:76])([H:77])[C@:44]([O:45][H:78])([H:79])[C@:46]1([O:47][H:80])[H:81])([H:82])[H:83]>>[C:1]([C:2]([C@:3]([C:4]([H:48])([H:49])[H:50])([C@:5]([N:6]([H:51])[H:52])([C:7](=[O:8])[N:10]([C@@:11]([C:12]([S:13][H:61])([H:62])[H:63])([C:14](=[O:15])[O:16][H:64])[H:65])[H:66])[H:54])[H:55])([H:56])[H:57])([H:58])([H:59])[H:60].[H][O:39][P:40](=[O:41])([O:42][H:73])[O:43][H:74].[O:9]([P:36]([O:35][P:32]([O:31][C:30]([C@@:29]1([H:77])[O:28][C@:27]([N:26]2:[C:22]3:[N:21]:[C:20]([H:68]):[N:19]:[C:18]([N:17]([H:82])[H:83]):[C:23]:3:[N:24]:[C:25]:2[H:69])([H:70])[C@@:46]([O:47][H:80])([H:81])[C@@:44]1([O:45][H:78])[H:79])([H:75])[H:76])(=[O:33])[O:34][H:71])(=[O:37])[O:38][H:72])[H:53]