SMIRKS
[H][N:1]([C@@:2]([C:3]([C:4]1:[C:5]([H:70]):[N:6]([H:71]):[C:7]2:[C:8]([H:72]):[C:9]([H:73]):[C:10]([H:74]):[C:11]([H:75]):[C:12]:1:2)([H:76])[H:77])([C:13](=[O:14])[O:15][H:78])[H:79])[H:80].[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):N:C3:C(N([H])[H]):N:C([H]):N:C:3:2)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])[O:50][P:51](=[O:52])([O:53][H:87])[O:54][H:88]>>[H]C1:C([H]):C([H]):C(C([H])([H])[C@@]([H])(C(=O)[N:1]([C@@:2]([C:3]([C:4]2:[C:5]([H:70]):[N:6]([H:71]):[C:7]3:[C:8]([H:72]):[C:9]([H:73]):[C:10]([H:74]):[C:11]([H:75]):[C:12]:2:3)([H:76])[H:77])([C:13](=[O:14])[O:15][H:78])[H:79])[H:80])N([H])[H]):C([H]):C:1[H].[H][O:50][P:51](=[O:52])([O:53][H:87])[O:54][H:88]
Derived Operators
EVODEX.1-F572 - Elemental Balance
| P | -2 |
| O | -8 |
| C | -1 |
| N | -4 |
| H | -4 |
EVODEX.1-M540 - Mass Difference
-261.95052
EVODEX.1-E1395 - Reaction Operator E
[#7:1](-[#6@@:2])(-[H:56])-[H].[#7](-[#6]1:[#7]:[#6](-[H]):[#7]:[#6]2:[#6]:1:[#7]:[#6](-[H]):[#7]:2-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:42]-[#15:43])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]>>[#7:1](-[#6@@:2])(-[#6](-[#6@@](-[#7](-[H])-[H])(-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])-[H])=[#8])-[H:56].[#8:42](-[#15:43])-[H]
EVODEX.1-C845 - Reaction Operator C
[H]-[#7:5].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:43]>>[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:5])-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H].[H]-[#8:43]
EVODEX.1-N1056 - Reaction Operator N
[H]-[#7:5](-[#6@@:4])-[H:55].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:43]-[#15:44]>>[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:5](-[#6@@:4])-[H:55])-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H].[H]-[#8:43]-[#15:44]
EVODEX.1-Em27 - Reaction Operator Em
[H]-[#7:1]-[#6:2].[#8]-[#15](=[#8])(-[#8])-[#8:43]-[#15:44]>>[#6]-[#6](=[#8])-[#7:1]-[#6:2].[H]-[#8:43]-[#15:44]
EVODEX.1-Nm27 - Reaction Operator Nm
[H]-[#7:1]-[#6:2].[#8]-[#15](=[#8])(-[#8])-[#8:43]-[#15:44]>>[#6]-[#6](=[#8])-[#7:1]-[#6:2].[H]-[#8:43]-[#15:44]
Source Full Reactions
EVODEX.1-R7786
[N:16]([C@@:17]([C:18]([C:19]1:[C:20]([H:59]):[C:21]([H:60]):[C:22]([H:61]):[C:23]([H:62]):[C:24]:1[H:63])([H:64])[H:65])([C:25](=[O:26])[O:27][H:66])[H:67])([H:68])[H:69].[H][N:1]([C@@:2]([C:3]([C:4]1:[C:5]([H:70]):[N:6]([H:71]):[C:7]2:[C:8]([H:72]):[C:9]([H:73]):[C:10]([H:74]):[C:11]([H:75]):[C:12]:1:2)([H:76])[H:77])([C:13](=[O:14])[O:15][H:78])[H:79])[H:80].[N:28]([C:29]1:[N:30]:[C:31]([H:82]):[N:32]:[C:33]2:[C:34]:1:[N:35]:[C:36]([H:83]):[N:37]:2[C@:38]1([H:84])[O:39][C@@:40]([C:41]([O:42][P:43](=[O:44])([O:45][H:85])[O:46][P:47](=[O:48])([O:49][H:86])[O:50][P:51](=[O:52])([O:53][H:87])[O:54][H:88])([H:89])[H:90])([H:91])[C@:55]([O:56][H:92])([H:93])[C@:57]1([O:58][H:94])[H:95])([H:96])[H:97]>>[N:1]([C@@:2]([C:3]([C:4]1:[C:5]([H:70]):[N:6]([H:71]):[C:7]2:[C:8]([H:72]):[C:9]([H:73]):[C:10]([H:74]):[C:11]([H:75]):[C:12]:1:2)([H:76])[H:77])([C:13](=[O:14])[O:15][H:78])[H:79])([C:25]([C@@:17]([N:16]([H:68])[H:69])([C:18]([C:19]1:[C:20]([H:59]):[C:21]([H:60]):[C:22]([H:61]):[C:23]([H:62]):[C:24]:1[H:63])([H:64])[H:65])[H:67])=[O:26])[H:80].[O:27]([P:47]([O:46][P:43]([O:42][C:41]([C@@:40]1([H:91])[O:39][C@:38]([N:37]2:[C:33]3:[N:32]:[C:31]([H:82]):[N:30]:[C:29]([N:28]([H:96])[H:97]):[C:34]:3:[N:35]:[C:36]:2[H:83])([H:84])[C@@:57]([O:58][H:94])([H:95])[C@@:55]1([O:56][H:92])[H:93])([H:89])[H:90])(=[O:44])[O:45][H:85])(=[O:48])[O:49][H:86])[H:66].[H][O:50][P:51](=[O:52])([O:53][H:87])[O:54][H:88]