SMIRKS
[N:10]([C:11](=[O:12])[C:13]([C@:14]([N:15]([H:61])[H:62])([C:16](=[O:17])[O:18][H:63])[H:64])([H:65])[H:66])([H:67])[H:68].[H]OP(=O)(O[H])O[P:38]([O:37][P:34]([O:33][C:32]([C@@:31]1([H:78])[O:30][C@:29]([N:28]2:[C:24]3:[N:23]:[C:22]([H:69]):[N:21]:[C:20]([N:19]([H:83])[H:84]):[C:25]:3:[N:26]:[C:27]:2[H:70])([H:71])[C@@:48]([O:49][H:81])([H:82])[C@@:46]1([O:47][H:79])[H:80])([H:76])[H:77])(=[O:35])[O:36][H:72])(=[O:39])[O:40][H:73]>>[H]OC(=O)[C@@]([H])(N([H])[C:16]([C@:14]([C:13]([C:11]([N:10]([H:67])[H:68])=[O:12])([H:65])[H:66])([N:15]([H:61])[H:62])[H:64])=[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:78])[O:30][C@:29]([N:28]2:[C:24]3:[N:23]:[C:22]([H:69]):[N:21]:[C:20]([N:19]([H:83])[H:84]):[C:25]:3:[N:26]:[C:27]:2[H:70])([H:71])[C@@:48]([O:49][H:81])([H:82])[C@@:46]1([O:47][H:79])[H:80])([H:76])[H:77])(=[O:35])[O:36][H:72])(=[O:39])[O:40][H:73])[H:63]
Derived Operators
EVODEX.1-F421 - Elemental Balance
| P | -1 |
| O | -2 |
| C | 5 |
| S | 1 |
| N | 1 |
| H | 8 |
EVODEX.1-M409 - Mass Difference
51.07424
EVODEX.1-E1230 - Reaction Operator E
[#6:17](-[#6@:15])(=[#8:18])-[#8:19]-[H:64].([#8:38]-[#15:39](=[#8:40])(-[#8:41])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#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])
EVODEX.1-C824 - Reaction Operator C
[#6:17]-[#8:19].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:39]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:17])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6](-[H])(-[H])-[H].[#8:19]-[#15:39]
EVODEX.1-N1035 - Reaction Operator N
[#6:17](-[#6@:15])(=[#8:18])-[#8:19]-[H:64].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:39](-[#8:38])(=[#8:40])-[#8:41]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:17](-[#6@:15])=[#8:18])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6](-[H])(-[H])-[H].[#8:19](-[#15:39](-[#8:38])(=[#8:40])-[#8:41])-[H:64]
EVODEX.1-Em25 - Reaction Operator Em
[#6:40]-[#6:42](=[#8:43])-[#8:44].[#15]-[#8]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]
EVODEX.1-Nm25 - Reaction Operator Nm
[#6:40]-[#6:42](=[#8:43])-[#8:44].[#15]-[#8]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]
Source Full Reactions
EVODEX.1-R7825
[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](=[O:12])[C:13]([C@:14]([N:15]([H:61])[H:62])([C:16](=[O:17])[O:18][H:63])[H:64])([H:65])[H:66])([H:67])[H:68].[N:19]([C:20]1:[N:21]:[C:22]([H:69]):[N:23]:[C:24]2:[C:25]:1:[N:26]:[C:27]([H:70]):[N:28]:2[C@:29]1([H:71])[O:30][C@@:31]([C:32]([O:33][P:34](=[O:35])([O:36][H:72])[O:37][P:38](=[O:39])([O:40][H:73])[O:41][P:42](=[O:43])([O:44][H:74])[O:45][H:75])([H:76])[H:77])([H:78])[C@:46]([O:47][H:79])([H:80])[C@:48]1([O:49][H:81])[H:82])([H:83])[H:84]>>[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([C:16]([C@:14]([C:13]([C:11]([N:10]([H:67])[H:68])=[O:12])([H:65])[H:66])([N:15]([H:61])[H:62])[H:64])=[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:78])[O:30][C@:29]([N:28]2:[C:24]3:[N:23]:[C:22]([H:69]):[N:21]:[C:20]([N:19]([H:83])[H:84]):[C:25]:3:[N:26]:[C:27]:2[H:70])([H:71])[C@@:48]([O:49][H:81])([H:82])[C@@:46]1([O:47][H:79])[H:80])([H:76])[H:77])(=[O:35])[O:36][H:72])(=[O:39])[O:40][H:73])[H:63].[H][O:41][P:42](=[O:43])([O:44][H:74])[O:45][H:75]