SMIRKS
[H][N:5]([C@@:4]([C:2]([C:1]([H:63])([H:64])[H:65])([C:3]([H:55])([H:56])[H:57])[H:62])([C:6](=[O:7])[O:8][H:60])[H:61])[H:58].[H]OP(=O)(O[H])O[P:43]([O:42][P:39]([O:38][C:37]([C@@:36]1([H:75])[O:35][C@:34]([N:33]2:[C:29]3:[N:28]:[C:27]([H:66]):[N:26]:[C:25]([N:24]([H:80])[H:81]):[C:30]:3:[N:31]:[C:32]:2[H:67])([H:68])[C@@:53]([O:54][H:78])([H:79])[C@@:51]1([O:52][H:76])[H:77])([H:73])[H:74])(=[O:40])[O:41][H:69])(=[O:44])[O:45][H:70].[N:9]([C@@:10]([C:11]([N:12]([C:13](=[O:14])[C@:15]1([H:82])[O:16][C@:17]1([C:18](=[O:19])[O:20][H:83])[H:84])[H:85])([H:86])[H:87])([C:21](=[O:22])[O:23][H:88])[H:89])([H:90])[H:91]>>[C:1]([C:2]([C:3]([H:55])([H:56])[H:57])([C@:4]([N:5]([C:21]([C@@:10]([N:9]([H:90])[H:91])([C:11]([N:12]([C:13](=[O:14])[C@:15]1([H:82])[O:16][C@:17]1([C:18](=[O:19])[O:20][H:83])[H:84])[H:85])([H:86])[H:87])[H:89])=[O:22])[H:58])([C:6](=[O:7])[O:8][H:60])[H:61])[H:62])([H:63])([H:64])[H:65].[O:23]([P:43]([O:42][P:39]([O:38][C:37]([C@@:36]1([H:75])[O:35][C@:34]([N:33]2:[C:29]3:[N:28]:[C:27]([H:66]):[N:26]:[C:25]([N:24]([H:80])[H:81]):[C:30]:3:[N:31]:[C:32]:2[H:67])([H:68])[C@@:53]([O:54][H:78])([H:79])[C@@:51]1([O:52][H:76])[H:77])([H:73])[H:74])(=[O:40])[O:41][H:69])(=[O:44])[O:45][H:70])[H:88]
Derived Operators
EVODEX.1-F175 - Elemental Balance
| P | -1 |
| O | -4 |
| H | -3 |
EVODEX.1-M10 - Mass Difference
-97.97689
EVODEX.1-E846 - Reaction Operator E
[#6:2]-[#6:3](=[#8:4])-[#8:5]-[H:51].([#8:38]-[#15:39](=[#8:40])(-[#8:41])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:48]-[#6@@:47](-[#6@@:32])(-[H:67])-[#6@:49](-[#6@:30])(-[#8:50])-[H:69]).[#7:6](-[#6@:7])(-[H:84])-[H]>>[#6:2]-[#6:3](=[#8:4])-[#7:6](-[#6@:7])-[H:84].([#8:5](-[#15:39](-[#8:38])(=[#8:40])-[#8:41])-[H:51].[#8:50]-[#6@:49](-[#6@:30])(-[H:69])-[#6@@:47](-[#6@@:32])(-[#8:48])-[H:67])
EVODEX.1-C1160 - Reaction Operator C
[#6:42]-[#8:44].[H]-[#7:47]-[#6:46].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:72]>>[#6:42]-[#7:47]-[#6@@:46].[#8:44]-[#15:72]
EVODEX.1-N1435 - Reaction Operator N
[#6:42](-[#6@:40])(=[#8:43])-[#8:44]-[H:108].[H]-[#7:47](-[#6:46](-[#6:45])(-[#6:48])-[H:121])-[H:115].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]>>[#6:42](-[#6@:40])(=[#8:43])-[#7:47](-[#6@@:46](-[#6:45])(-[#6:48])-[H:121])-[H:115].[#8:44](-[#15:72](-[#8:71])(=[#8:73])-[#8:74])-[H:108]
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-R7744
[H][N:5]([C@@:4]([C:2]([C:1]([H:63])([H:64])[H:65])([C:3]([H:55])([H:56])[H:57])[H:62])([C:6](=[O:7])[O:8][H:60])[H:61])[H:58].[N:24]([C:25]1:[N:26]:[C:27]([H:66]):[N:28]:[C:29]2:[C:30]:1:[N:31]:[C:32]([H:67]):[N:33]:2[C@:34]1([H:68])[O:35][C@@:36]([C:37]([O:38][P:39](=[O:40])([O:41][H:69])[O:42][P:43](=[O:44])([O:45][H:70])[O:46][P:47](=[O:48])([O:49][H:71])[O:50][H:72])([H:73])[H:74])([H:75])[C@:51]([O:52][H:76])([H:77])[C@:53]1([O:54][H:78])[H:79])([H:80])[H:81].[N:9]([C@@:10]([C:11]([N:12]([C:13](=[O:14])[C@:15]1([H:82])[O:16][C@:17]1([C:18](=[O:19])[O:20][H:83])[H:84])[H:85])([H:86])[H:87])([C:21](=[O:22])[O:23][H:88])[H:89])([H:90])[H:91]>>[C:1]([C:2]([C:3]([H:55])([H:56])[H:57])([C@:4]([N:5]([C:21]([C@@:10]([N:9]([H:90])[H:91])([C:11]([N:12]([C:13](=[O:14])[C@:15]1([H:82])[O:16][C@:17]1([C:18](=[O:19])[O:20][H:83])[H:84])[H:85])([H:86])[H:87])[H:89])=[O:22])[H:58])([C:6](=[O:7])[O:8][H:60])[H:61])[H:62])([H:63])([H:64])[H:65].[O:23]([P:43]([O:42][P:39]([O:38][C:37]([C@@:36]1([H:75])[O:35][C@:34]([N:33]2:[C:29]3:[N:28]:[C:27]([H:66]):[N:26]:[C:25]([N:24]([H:80])[H:81]):[C:30]:3:[N:31]:[C:32]:2[H:67])([H:68])[C@@:53]([O:54][H:78])([H:79])[C@@:51]1([O:52][H:76])[H:77])([H:73])[H:74])(=[O:40])[O:41][H:69])(=[O:44])[O:45][H:70])[H:88].[H][O:46][P:47](=[O:48])([O:49][H:71])[O:50][H:72]