SMIRKS
[N:10]([C@@:11]([C:12]([C:13](=[O:14])[O:15][H:61])([H:62])[H:63])([C:16](=[O:17])[O:18][H:64])[H:65])([H:66])[H:67].[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:16]([C@@:11]([N:10]([H:66])[H:67])([C:12]([C:13](=[O:14])[O:15][H:61])([H:62])[H:63])[H:65])=[O:17])C([H])([H])C([H])([H])SC([H])([H])[H].[O:18]([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:64].[H][O:41][P:42](=[O:43])([O:44][H:73])[O:45][H:74]
Derived Operators
EVODEX.1-F174 - Elemental Balance
| O | 2 |
| C | 5 |
| S | 1 |
| N | 1 |
| H | 11 |
EVODEX.1-M265 - Mass Difference
149.05113
EVODEX.1-E844 - Reaction Operator E
[#6:17](-[#6@:15])(=[#8:18])-[#8:19]-[H:64].([#8:38]-[#15:39](=[#8:40])(-[#8:41])-[#8:42]-[#15:43].[#8:48]-[#6@@:47](-[#6@@:32])(-[H:83])-[#6@:49](-[#6@:30])(-[#8:50])-[H:85])>>[#6](-[#16]-[#6](-[#6](-[#6@](-[#7](-[#6:17](-[#6@:15])=[#8:18])-[H])(-[#6](=[#8])-[#8]-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])(-[H])-[H].([#8:19](-[#15:39](-[#8:38])(=[#8:40])-[#8:41])-[H:64].[#8:50]-[#6@:49](-[#6@:30])(-[H:85])-[#6@@:47](-[#6@@:32])(-[#8:48])-[H:83]).[#8:42](-[#15:43])-[H]
EVODEX.1-C839 - Reaction Operator C
[#6:15]-[#8:17].([#15:37]-[#8:40].[#6@:45]-[#6@:47])>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:15])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6](-[H])(-[H])-[H].([#8:17]-[#15:37].[#6@@:47]-[#6@@:45]).[H]-[#8:40]
EVODEX.1-N1050 - Reaction Operator N
[#6:15](-[#6@:13])(=[#8:16])-[#8:17]-[H:52].([#8:36]-[#15:37](=[#8:38])(-[#8:39])-[#8:40]-[#15:41].[#8:46]-[#6@@:45](-[#6@@:30])(-[H:80])-[#6@:47](-[#6@:28])(-[#8:48])-[H:82])>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:15](-[#6@:13])=[#8:16])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6](-[H])(-[H])-[H].([#8:17](-[#15:37](-[#8:36])(=[#8:38])-[#8:39])-[H:52].[#8:48]-[#6@:47](-[#6@:28])(-[H:82])-[#6@@:45](-[#6@@:30])(-[#8:46])-[H:80]).[H]-[#8:40]-[#15:41]
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-R7760
[H][N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:58])([H:59])[H:60])([H:56])[H:57])([H:54])[H:55])([C:7](=[O:8])[O:9][H:52])[H:53])[H:50].[N:10]([C@@:11]([C:12]([C:13](=[O:14])[O:15][H:61])([H:62])[H:63])([C:16](=[O:17])[O:18][H:64])[H:65])([H:66])[H:67].[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]([S:2][C:3]([C:4]([C@:5]([N:6]([C:16]([C@@:11]([N:10]([H:66])[H:67])([C:12]([C:13](=[O:14])[O:15][H:61])([H:62])[H:63])[H:65])=[O:17])[H:50])([C:7](=[O:8])[O:9][H:52])[H:53])([H:54])[H:55])([H:56])[H:57])([H:58])([H:59])[H:60].[O:18]([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:64].[H][O:41][P:42](=[O:43])([O:44][H:73])[O:45][H:74]