SMIRKS
[H][N:5]([C@@:4]([C@@:2]([C:1]([H:55])([H:56])[H:57])([O:3][H:49])[H:54])([C:6](=[O:7])[O:8][H:52])[H:53])[H:50].[H]OP(=O)(O[H])O[P:28]([O:27][P:24]([O:23][C:22]([C@@:21]1([H:67])[O:20][C@:19]([N:18]2:[C:14]3:[N:13]:[C:12]([H:58]):[N:11]:[C:10]([N:9]([H:72])[H:73]):[C:15]:3:[N:16]:[C:17]:2[H:59])([H:60])[C@@:38]([O:39][H:70])([H:71])[C@@:36]1([O:37][H:68])[H:69])([H:65])[H:66])(=[O:25])[O:26][H:61])(=[O:29])[O:30][H:62].[O:40]=[C:41]([O:42][H:74])[C@:43]1([H:75])[C:44]([H:76])([H:77])[C@@:45]([O:46][H:78])([H:79])[C:47]([H:80])([H:81])[N:48]1[H:82]>>[C:1]([C@@:2]([O:3][H:49])([C@:4]([N:5]([C:41](=[O:40])[C@:43]1([H:75])[C:44]([H:76])([H:77])[C@@:45]([O:46][H:78])([H:79])[C:47]([H:80])([H:81])[N:48]1[H:82])[H:50])([C:6](=[O:7])[O:8][H:52])[H:53])[H:54])([H:55])([H:56])[H:57].[N:9]([C:10]1:[N:11]:[C:12]([H:58]):[N:13]:[C:14]2:[C:15]:1:[N:16]:[C:17]([H:59]):[N:18]:2[C@:19]1([H:60])[O:20][C@@:21]([C:22]([O:23][P:24](=[O:25])([O:26][H:61])[O:27][P:28](=[O:29])([O:30][H:62])[O:42][H:74])([H:65])[H:66])([H:67])[C@:36]([O:37][H:68])([H:69])[C@:38]1([O:39][H:70])[H:71])([H:72])[H:73]
Derived Operators
EVODEX.1-F175 - Elemental Balance
| P | -1 |
| O | -4 |
| H | -3 |
EVODEX.1-M10 - Mass Difference
-97.97689
EVODEX.1-E848 - Reaction Operator E
[#7:5](-[#6@:4])(-[H:51])-[H].[#8:27]-[#15:28](=[#8:29])(-[#8:30])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:40]=[#6:41](-[#8:42]-[H:75])-[#6@:43]>>[#7:5](-[#6@:4])(-[#6:41](=[#8:40])-[#6@:43])-[H:51].[#8:27]-[#15:28](=[#8:29])(-[#8:30])-[#8:42]-[H:75]
EVODEX.1-C1032 - Reaction Operator C
[H]-[#7:6]-[#6@@:5].([H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:29].[#6@@:39]-[#6@@:37]).[#6:42]-[#8:43]>>[#7:6](-[#6@:5])-[#6:42].([#15:29]-[#8:43].[#6@:37]-[#6@:39])
EVODEX.1-N1286 - Reaction Operator N
[H]-[#7:6](-[#6@@:5](-[#6@:3])(-[#6:7])-[H:55])-[H:52].([H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:29](-[#8:28])(=[#8:30])-[#8:31].[#8:40]-[#6@:39](-[#6@:20])(-[H:75])-[#6@@:37](-[#6@@:22])(-[#8:38])-[H:73]).[#8:41]=[#6:42](-[#8:43]-[H:78])-[#6@:44]>>[#7:6](-[#6@@:5](-[#6@:3])(-[#6:7])-[H:55])(-[#6:42](=[#8:41])-[#6@:44])-[H:52].([#8:28]-[#15:29](=[#8:30])(-[#8:31])-[#8:43]-[H:78].[#8:38]-[#6@@:37](-[#6@@:22])(-[H:73])-[#6@:39](-[#6@:20])(-[#8:40])-[H:75])
EVODEX.1-Em34 - Reaction Operator Em
[#6:40]-[#6:42](=[#8:43])-[#8:44].[H]-[#7:47]-[#6:46].[#15]-[#8]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]>>[#6:40]-[#6:42](=[#8:43])-[#7:47]-[#6:46].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]
EVODEX.1-Cm50 - Reaction Operator Cm
[#6:42]-[#8:44].[H]-[#7:47].[#8]-[#15:72]>>[#6:42]-[#7:47].[#8:44]-[#15:72]
EVODEX.1-Nm35 - Reaction Operator Nm
[#6:40]-[#6:42](=[#8:43])-[#8:44].[H]-[#7:47]-[#6:46].[#15]-[#8]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]>>[#6:40]-[#6:42](=[#8:43])-[#7:47]-[#6:46].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]
Source Full Reactions
EVODEX.1-R7750
[H][N:5]([C@@:4]([C@@:2]([C:1]([H:55])([H:56])[H:57])([O:3][H:49])[H:54])([C:6](=[O:7])[O:8][H:52])[H:53])[H:50].[N:9]([C:10]1:[N:11]:[C:12]([H:58]):[N:13]:[C:14]2:[C:15]:1:[N:16]:[C:17]([H:59]):[N:18]:2[C@:19]1([H:60])[O:20][C@@:21]([C:22]([O:23][P:24](=[O:25])([O:26][H:61])[O:27][P:28](=[O:29])([O:30][H:62])[O:31][P:32](=[O:33])([O:34][H:63])[O:35][H:64])([H:65])[H:66])([H:67])[C@:36]([O:37][H:68])([H:69])[C@:38]1([O:39][H:70])[H:71])([H:72])[H:73].[O:40]=[C:41]([O:42][H:74])[C@:43]1([H:75])[C:44]([H:76])([H:77])[C@@:45]([O:46][H:78])([H:79])[C:47]([H:80])([H:81])[N:48]1[H:82]>>[C:1]([C@@:2]([O:3][H:49])([C@:4]([N:5]([C:41](=[O:40])[C@:43]1([H:75])[C:44]([H:76])([H:77])[C@@:45]([O:46][H:78])([H:79])[C:47]([H:80])([H:81])[N:48]1[H:82])[H:50])([C:6](=[O:7])[O:8][H:52])[H:53])[H:54])([H:55])([H:56])[H:57].[N:9]([C:10]1:[N:11]:[C:12]([H:58]):[N:13]:[C:14]2:[C:15]:1:[N:16]:[C:17]([H:59]):[N:18]:2[C@:19]1([H:60])[O:20][C@@:21]([C:22]([O:23][P:24](=[O:25])([O:26][H:61])[O:27][P:28](=[O:29])([O:30][H:62])[O:42][H:74])([H:65])[H:66])([H:67])[C@:36]([O:37][H:68])([H:69])[C@:38]1([O:39][H:70])[H:71])([H:72])[H:73].[H][O:31][P:32](=[O:33])([O:34][H:63])[O:35][H:64]