SMIRKS
[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])O[P:13]([O:12][P:9]([C:8]1:[C:7]([H:67]):[C:6]([N:3]([C:2]([C:1]([H:97])([H:98])[H:99])([H:95])[H:96])[C:4]([C:5]([H:62])([H:63])[H:64])([H:65])[H:66]):[C:60]([H:94]):[C:59]2:[C:39]:1:[C:40]([C:41]([H:83])([H:84])[H:85]):[C:42]([C:43]1:[C:44]([H:86]):[C:45]([H:87]):[C:46]([N:47]3[C:48](=[O:49])[C:50]([H:88])([H:89])[C:51]([H:90])([H:91])[C:52]3=[O:53]):[C:54]([H:92]):[C:55]:1[H:93]):[C:56](=[O:57]):[O:58]:2)(=[O:10])[O:11][H:68])(=[O:14])[O:15][H:69].[H][O:61][H:100]>>[C:1]([C:2]([N:3]([C:4]([C:5]([H:62])([H:63])[H:64])([H:65])[H:66])[C:6]1:[C:7]([H:67]):[C:8]([P:9](=[O:10])([O:11][H:68])[O:12][P:13](=[O:14])([O:15][H:69])[O:61][H:100]):[C:39]2:[C:40]([C:41]([H:83])([H:84])[H:85]):[C:42]([C:43]3:[C:44]([H:86]):[C:45]([H:87]):[C:46]([N:47]4[C:48](=[O:49])[C:50]([H:88])([H:89])[C:51]([H:90])([H:91])[C:52]4=[O:53]):[C:54]([H:92]):[C:55]:3[H:93]):[C:56](=[O:57]):[O:58]:[C:59]:2:[C:60]:1[H:94])([H:95])[H:96])([H:97])([H:98])[H:99]
Derived Operators
EVODEX.1-F113 - Elemental Balance
| P | -1 |
| O | -7 |
| C | -10 |
| N | -5 |
| H | -14 |
EVODEX.1-M24 - Mass Difference
-347.06321999999994
EVODEX.1-E721 - Reaction Operator E
[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[#6]1(-[H])-[#8]-[#6](-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)(-[H])-[#6](-[#8]-[H])(-[H])-[#6]-1(-[#8]-[H])-[H])(-[H])-[H].[#8:45](-[H:74])-[H]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:45]-[H:74]
EVODEX.1-C879 - Reaction Operator C
[H]-[#8]-[#6]1(-[H])-[#6](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:16])-[#6]-1(-[H])-[#8]-[H].[H]-[#8:45]>>[#15:16]-[#8:45]
EVODEX.1-N1245 - Reaction Operator N
[H]-[#8]-[#6]1(-[H])-[#6](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18])-[#6]-1(-[H])-[#8]-[H].[H]-[#8:45]-[H:74]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:45]-[H:74]
EVODEX.1-Em62 - Reaction Operator Em
[#15]-[#8]-[#15:19](-[#8:18])(=[#8:20])-[#8:21].[H]-[#8:33]>>[#8:18]-[#15:19](=[#8:20])(-[#8:21])-[#8:33]
EVODEX.1-Nm74 - Reaction Operator Nm
[#15]-[#8]-[#15:19](-[#8:18])(=[#8:20])-[#8:21].[H]-[#8:33]>>[#8:18]-[#15:19](=[#8:20])(-[#8:21])-[#8:33]
Source Full Reactions
EVODEX.1-R6623
[C:1]([C:2]([N:3]([C:4]([C:5]([H:62])([H:63])[H:64])([H:65])[H:66])[C:6]1:[C:7]([H:67]):[C:8]([P:9](=[O:10])([O:11][H:68])[O:12][P:13](=[O:14])([O:15][H:69])[O:16][P:17](=[O:18])([O:19][H:70])[O:20][C:21]([C@@:22]2([H:71])[O:23][C@:24]([N:25]3:[C:26]([H:72]):[N:27]:[C:28]4:[C:29]([N:30]([H:73])[H:74]):[N:31]:[C:32]([H:75]):[N:33]:[C:34]:3:4)([H:76])[C@@:35]([O:36][H:77])([H:78])[C@@:37]2([O:38][H:79])[H:80])([H:81])[H:82]):[C:39]2:[C:40]([C:41]([H:83])([H:84])[H:85]):[C:42]([C:43]3:[C:44]([H:86]):[C:45]([H:87]):[C:46]([N:47]4[C:48](=[O:49])[C:50]([H:88])([H:89])[C:51]([H:90])([H:91])[C:52]4=[O:53]):[C:54]([H:92]):[C:55]:3[H:93]):[C:56](=[O:57]):[O:58]:[C:59]:2:[C:60]:1[H:94])([H:95])[H:96])([H:97])([H:98])[H:99].[H][O:61][H:100]>>[C:1]([C:2]([N:3]([C:4]([C:5]([H:62])([H:63])[H:64])([H:65])[H:66])[C:6]1:[C:7]([H:67]):[C:8]([P:9](=[O:10])([O:11][H:68])[O:12][P:13](=[O:14])([O:15][H:69])[O:61][H:100]):[C:39]2:[C:40]([C:41]([H:83])([H:84])[H:85]):[C:42]([C:43]3:[C:44]([H:86]):[C:45]([H:87]):[C:46]([N:47]4[C:48](=[O:49])[C:50]([H:88])([H:89])[C:51]([H:90])([H:91])[C:52]4=[O:53]):[C:54]([H:92]):[C:55]:3[H:93]):[C:56](=[O:57]):[O:58]:[C:59]:2:[C:60]:1[H:94])([H:95])[H:96])([H:97])([H:98])[H:99].[H][O:16][P:17](=[O:18])([O:19][H:70])[O:20][C:21]([C@@:22]1([H:71])[O:23][C@:24]([N:25]2:[C:26]([H:72]):[N:27]:[C:28]3:[C:29]([N:30]([H:73])[H:74]):[N:31]:[C:32]([H:75]):[N:33]:[C:34]:2:3)([H:76])[C@@:35]([O:36][H:77])([H:78])[C@@:37]1([O:38][H:79])[H:80])([H:81])[H:82]