SMIRKS
[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):C([H]):C(=O):N([H]):C:2=O)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[C@@:19]1([H:63])[O:20][C@@:21]([C:22]([O:23][H:64])([H:65])[H:66])([H:67])[C@:24]([O:25][H:68])([H:69])[C@@:26]([O:27][H:70])([H:71])[C@:28]1([O:29][H:72])[H:73].[H][O:56][C@@:55]1([H:92])[C@:46]([C:47]2:[C:48]([H:85]):[C:49]([H:86]):[C:50]([O:51][H:87]):[C:52]([O:53][H:88]):[C:54]:2[H:89])([H:90])[O:45][C:43]2:[C:42](:[C:40]([O:41][H:83]):[C:39]([H:82]):[C:38]([O:37][H:95]):[C:44]:2[H:84])[C:57]1([H:93])[H:94]>>[C@@:19]1([O:56][C:55]2([H:92])[C:46]([C:47]3:[C:48]([H:85]):[C:49]([H:86]):[C:50]([O:51][H:87]):[C:52]([O:53][H:88]):[C:54]:3[H:89])([H:90])[O:45][C:43]3:[C:42](:[C:40]([O:41][H:83]):[C:39]([H:82]):[C:38]([O:37][H:95]):[C:44]:3[H:84])[C:57]2([H:93])[H:94])([H:63])[O:20][C@@:21]([C:22]([O:23][H:64])([H:65])[H:66])([H:67])[C@:24]([O:25][H:68])([H:69])[C@@:26]([O:27][H:70])([H:71])[C@:28]1([O:29][H:72])[H:73]
Derived Operators
EVODEX.1-F328 - Elemental Balance
| P | -2 |
| O | -12 |
| C | -9 |
| N | -2 |
| H | -14 |
EVODEX.1-M18 - Mass Difference
-404.00222
EVODEX.1-E1115 - Reaction Operator E
[#8]=[#6]1:[#6](-[H]):[#6](-[H]):[#7](-[#6@]2(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6@@:19](-[H:72])(-[#8:20])-[#6@:26])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-2(-[#8]-[H])-[H]):[#6](=[#8]):[#7]:1-[H].[#6:36]-[#6@@:37](-[H:89])(-[#8:38])-[#6@:65](-[#6@:63])(-[#8:66]-[H])-[H:106]>>[#8:66](-[#6@@:19](-[H:72])(-[#8:20])-[#6@:26])-[#6@:65](-[H:106])(-[#6@:37](-[#6:36])(-[H:89])-[#8:38])-[#6@:63]
EVODEX.1-C1266 - Reaction Operator C
[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#6](-[H]):[#6](=[#8]):[#7](-[H]):[#6]:2=[#8])-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6@@:19].[H]-[#8:56]-[#6@@:55]-[#6@:46]>>[#8:56](-[#6@:19])-[#6:55]-[#6:46]
EVODEX.1-N1579 - Reaction Operator N
[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#6](-[H]):[#6](=[#8]):[#7](-[H]):[#6]:2=[#8])-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6@@:19](-[H:63])(-[#8:20])-[#6@:28].[H]-[#8:56]-[#6@@:55](-[H:92])(-[#6@:46](-[#6:47])(-[H:90])-[#8:45])-[#6:57]>>[#8:56](-[#6@:19](-[H:63])(-[#8:20])-[#6@:28])-[#6:55](-[H:92])(-[#6:46](-[#6:47])(-[H:90])-[#8:45])-[#6:57]
EVODEX.1-Em13 - Reaction Operator Em
[#15]-[#8]-[#6:19](-[#8:20])-[#6:26].[H]-[#8:53]-[#6:52]>>[#6:19](-[#8:53]-[#6:52])(-[#8:20])-[#6:26]
EVODEX.1-Nm17 - Reaction Operator Nm
[#15]-[#8]-[#6:19](-[#8:20])-[#6:26].[H]-[#8:53]-[#6:52]>>[#6:19](-[#8:53]-[#6:52])(-[#8:20])-[#6:26]
Source Full Reactions
EVODEX.1-R3247
[O:1]=[C:2]1:[C:3]([H:58]):[C:4]([H:59]):[N:5]([C@:6]2([H:60])[O:7][C@@:8]([C:9]([O:10][P:11](=[O:12])([O:13][H:61])[O:14][P:15](=[O:16])([O:17][H:62])[O:18][C@@:19]3([H:63])[O:20][C@@:21]([C:22]([O:23][H:64])([H:65])[H:66])([H:67])[C@:24]([O:25][H:68])([H:69])[C@@:26]([O:27][H:70])([H:71])[C@:28]3([O:29][H:72])[H:73])([H:74])[H:75])([H:76])[C@:30]([O:31][H:77])([H:78])[C@:32]2([O:33][H:79])[H:80]):[C:34](=[O:35]):[N:36]:1[H:81].[H][O:56][C@@:55]1([H:92])[C@:46]([C:47]2:[C:48]([H:85]):[C:49]([H:86]):[C:50]([O:51][H:87]):[C:52]([O:53][H:88]):[C:54]:2[H:89])([H:90])[O:45][C:43]2:[C:42](:[C:40]([O:41][H:83]):[C:39]([H:82]):[C:38]([O:37][H:95]):[C:44]:2[H:84])[C:57]1([H:93])[H:94]>>[C@@:19]1([O:56][C:55]2([H:92])[C:46]([C:47]3:[C:48]([H:85]):[C:49]([H:86]):[C:50]([O:51][H:87]):[C:52]([O:53][H:88]):[C:54]:3[H:89])([H:90])[O:45][C:43]3:[C:42](:[C:40]([O:41][H:83]):[C:39]([H:82]):[C:38]([O:37][H:95]):[C:44]:3[H:84])[C:57]2([H:93])[H:94])([H:63])[O:20][C@@:21]([C:22]([O:23][H:64])([H:65])[H:66])([H:67])[C@:24]([O:25][H:68])([H:69])[C@@:26]([O:27][H:70])([H:71])[C@:28]1([O:29][H:72])[H:73].[H][O:18][P:15]([O:14][P:11]([O:10][C:9]([C@@:8]1([H:76])[O:7][C@:6]([N:5]2:[C:4]([H:59]):[C:3]([H:58]):[C:2](=[O:1]):[N:36]([H:81]):[C:34]:2=[O:35])([H:60])[C@@:32]([O:33][H:79])([H:80])[C@@:30]1([O:31][H:77])[H:78])([H:74])[H:75])(=[O:12])[O:13][H:61])(=[O:16])[O:17][H:62]