SMIRKS
[H]O[C@@]1([H])C([H])([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])O[P:62](=[O:63])([O:64][H:79])[O:65][P:66](=[O:67])([O:68][H:80])[O:69][H:81].[H][O:36][C@:35]1([H:106])[C@:12]([C:13]([O:14][P:15](=[O:16])([O:17][H:90])[O:18][C@@:19]2([H:91])[C@:20]([O:21][H:92])([H:93])[C@@:22]([N:23]3:[C:24]([H:94]):[C:25]([H:95]):[C:26](=[O:27]):[N:28]([H:96]):[C:29]:3=[O:30])([H:97])[O:31][C@@:32]2([C:33]([O:34][H:98])([H:99])[H:100])[H:101])([H:102])[H:103])([H:104])[O:11][C@:10]([N:9]2:[C:8]([H:88]):[N:7]:[C:6]3:[C:4](=[O:5]):[N:3]([H:87]):[C:2](=[N:1][H:110]):[N:40]([H:109]):[C:39]:3:2)([H:89])[C@@:37]1([O:38][H:107])[H:108]>>[N:1](=[C:2]1:[N:3]([H:87]):[C:4](=[O:5]):[C:6]2:[N:7]:[C:8]([H:88]):[N:9]([C@:10]3([H:89])[O:11][C@@:12]([C:13]([O:14][P:15](=[O:16])([O:17][H:90])[O:18][C@@:19]4([H:91])[C@:20]([O:21][H:92])([H:93])[C@@:22]([N:23]5:[C:24]([H:94]):[C:25]([H:95]):[C:26](=[O:27]):[N:28]([H:96]):[C:29]:5=[O:30])([H:97])[O:31][C@@:32]4([C:33]([O:34][H:98])([H:99])[H:100])[H:101])([H:102])[H:103])([H:104])[C@:35]([O:36][P:62](=[O:63])([O:64][H:79])[O:65][P:66](=[O:67])([O:68][H:80])[O:69][H:81])([H:106])[C@:37]3([O:38][H:107])[H:108]):[C:39]:2:[N:40]:1[H:109])[H:110]
Derived Operators
EVODEX.1-F163 - Elemental Balance
| P | -1 |
| O | -6 |
| C | -10 |
| N | -5 |
| H | -14 |
EVODEX.1-M259 - Mass Difference
-331.06832
EVODEX.1-E830 - Reaction Operator E
[#7](-[#6]1:[#7]:[#6](-[H]):[#7]:[#6]2:[#6]:1:[#7]:[#6](-[H]):[#7]:2-[#6@@]1(-[H])-[#6](-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:50](=[#8:51])(-[#8:52])-[#8:53])(-[H])-[H])(-[H])-[#8]-1)(-[H])-[H].[#8:24](-[#6@:23])-[H]>>[#8:24](-[#6@:23])-[#15:50](=[#8:51])(-[#8:52])-[#8:53]
EVODEX.1-C1103 - Reaction Operator C
([H]-[#8:27].[#6@:11].[#6@@:28]).[H]-[#8]-[#6@@]1(-[H])-[#6](-[H])(-[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]-[#15:54]>>([#8:27]-[#15:54].[#6@@:11].[#6@:28])
EVODEX.1-N1355 - Reaction Operator N
[H]-[#8:27]-[#6@@:26]1-[#6@:11](-[#6:12])(-[H:71])-[#8:10]-[#6@:9]-[#6@@:28]-1(-[#8:29])-[H:75].[H]-[#8]-[#6@@]1(-[H])-[#6](-[H])(-[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]-[#15:54](=[#8:55])(-[#8:56])-[#8:57]>>[#8:10]1-[#6@:9]-[#6@@:28](-[#6@:26](-[#6@:11]-1(-[#6:12])-[H:71])-[#8:27]-[#15:54](=[#8:55])(-[#8:56])-[#8:57])(-[#8:29])-[H:75]
EVODEX.1-Em5 - Reaction Operator Em
[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]
EVODEX.1-Nm6 - Reaction Operator Nm
[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]
Source Full Reactions
EVODEX.1-R4346
[N:41]([C:42]1:[N:43]:[C:44]([H:71]):[N:45]:[C:46]2:[C:47]:1:[N:48]:[C:49]([H:72]):[N:50]:2[C@@:51]1([H:73])[C:52]([H:74])([H:75])[C@@:53]([O:54][H:76])([H:77])[C@:55]([C:56]([O:57][P:58](=[O:59])([O:60][H:78])[O:61][P:62](=[O:63])([O:64][H:79])[O:65][P:66](=[O:67])([O:68][H:80])[O:69][H:81])([H:82])[H:83])([H:84])[O:70]1)([H:85])[H:86].[H][O:36][C@:35]1([H:106])[C@:12]([C:13]([O:14][P:15](=[O:16])([O:17][H:90])[O:18][C@@:19]2([H:91])[C@:20]([O:21][H:92])([H:93])[C@@:22]([N:23]3:[C:24]([H:94]):[C:25]([H:95]):[C:26](=[O:27]):[N:28]([H:96]):[C:29]:3=[O:30])([H:97])[O:31][C@@:32]2([C:33]([O:34][H:98])([H:99])[H:100])[H:101])([H:102])[H:103])([H:104])[O:11][C@:10]([N:9]2:[C:8]([H:88]):[N:7]:[C:6]3:[C:4](=[O:5]):[N:3]([H:87]):[C:2](=[N:1][H:110]):[N:40]([H:109]):[C:39]:3:2)([H:89])[C@@:37]1([O:38][H:107])[H:108]>>[H][O:61][P:58]([O:57][C:56]([C@:55]1([H:84])[C@:53]([O:54][H:76])([H:77])[C:52]([H:74])([H:75])[C@@:51]([N:50]2:[C:46]3:[N:45]:[C:44]([H:71]):[N:43]:[C:42]([N:41]([H:85])[H:86]):[C:47]:3:[N:48]:[C:49]:2[H:72])([H:73])[O:70]1)([H:82])[H:83])(=[O:59])[O:60][H:78].[N:1](=[C:2]1:[N:3]([H:87]):[C:4](=[O:5]):[C:6]2:[N:7]:[C:8]([H:88]):[N:9]([C@:10]3([H:89])[O:11][C@@:12]([C:13]([O:14][P:15](=[O:16])([O:17][H:90])[O:18][C@@:19]4([H:91])[C@:20]([O:21][H:92])([H:93])[C@@:22]([N:23]5:[C:24]([H:94]):[C:25]([H:95]):[C:26](=[O:27]):[N:28]([H:96]):[C:29]:5=[O:30])([H:97])[O:31][C@@:32]4([C:33]([O:34][H:98])([H:99])[H:100])[H:101])([H:102])[H:103])([H:104])[C@:35]([O:36][P:62](=[O:63])([O:64][H:79])[O:65][P:66](=[O:67])([O:68][H:80])[O:69][H:81])([H:106])[C@:37]3([O:38][H:107])[H:108]):[C:39]:2:[N:40]:1[H:109])[H:110]