SMIRKS
[H]C1:C(N([H])[C:37]([C@@:32]([N:31]([C:29]([C@@:22]([N:21]([C:19]([C@@:13]([N:12]([C:10]([C@@:5]([N:4]([C:2]([C:1]([H:91])([H:92])[H:93])=[O:3])[H:90])([C:6]([C:7]([C:8]([H:56])([H:57])[H:58])([C:9]([H:59])([H:60])[H:61])[H:62])([H:63])[H:64])[H:89])=[O:11])[H:88])([C:14]([C:15]([C:16](=[O:17])[O:18][H:65])([H:66])[H:67])([H:68])[H:69])[H:87])=[O:20])[H:86])([C:23]([C:24]2:[C:25]([H:70]):[N:26]:[C:27]([H:71]):[N:28]:2[H:72])([H:73])[H:74])[H:85])=[O:30])[H:84])([C:33]([C:34](=[O:35])[O:36][H:75])([H:76])[H:77])[H:83])=[O:38]):C([H]):C2:O:C(=O):C([H]):C(C(F)(F)F):C:2:C:1[H]>>[H]O[C:37]([C@@:32]([N:31]([C:29]([C@@:22]([N:21]([C:19]([C@@:13]([N:12]([C:10]([C@@:5]([N:4]([C:2]([C:1]([H:91])([H:92])[H:93])=[O:3])[H:90])([C:6]([C:7]([C:8]([H:56])([H:57])[H:58])([C:9]([H:59])([H:60])[H:61])[H:62])([H:63])[H:64])[H:89])=[O:11])[H:88])([C:14]([C:15]([C:16](=[O:17])[O:18][H:65])([H:66])[H:67])([H:68])[H:69])[H:87])=[O:20])[H:86])([C:23]([C:24]1:[C:25]([H:70]):[N:26]:[C:27]([H:71]):[N:28]:1[H:72])([H:73])[H:74])[H:85])=[O:30])[H:84])([C:33]([C:34](=[O:35])[O:36][H:75])([H:76])[H:77])[H:83])=[O:38]
Derived Operators
EVODEX.1-F479 - Elemental Balance
| O | -1 |
| C | -10 |
| N | -1 |
| F | -3 |
| H | -4 |
EVODEX.1-M458 - Mass Difference
-211.02452
EVODEX.1-E1293 - Reaction Operator E
[#6:28](-[#6@@:23])(=[#8:29])-[#7](-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#6](-[#9])(-[#9])-[#9]):[#6](-[H]):[#6](=[#8]):[#8]:[#6]:2:[#6]:1-[H])-[H]>>[#6:28](-[#6@@:23])(=[#8:29])-[#8]-[H]
EVODEX.1-C652 - Reaction Operator C
[H]-[#6]1:[#6](-[#7](-[H])-[#6:37]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[#9])(-[#9])-[#9]):[#6]:2:[#6]:1-[H]>>[H]-[#8]-[#6:37]
EVODEX.1-N807 - Reaction Operator N
[H]-[#6]1:[#6](-[#7](-[H])-[#6:37](-[#6@@:32])=[#8:38]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[#9])(-[#9])-[#9]):[#6]:2:[#6]:1-[H]>>[H]-[#8]-[#6:37](-[#6@@:32])=[#8:38]
EVODEX.1-Em3 - Reaction Operator Em
[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]
EVODEX.1-Nm3 - Reaction Operator Nm
[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]
Source Full Reactions
EVODEX.1-R5998
[C:1]([C:2](=[O:3])[N:4]([C@@:5]([C:6]([C:7]([C:8]([H:56])([H:57])[H:58])([C:9]([H:59])([H:60])[H:61])[H:62])([H:63])[H:64])([C:10](=[O:11])[N:12]([C@@:13]([C:14]([C:15]([C:16](=[O:17])[O:18][H:65])([H:66])[H:67])([H:68])[H:69])([C:19](=[O:20])[N:21]([C@@:22]([C:23]([C:24]1:[C:25]([H:70]):[N:26]:[C:27]([H:71]):[N:28]:1[H:72])([H:73])[H:74])([C:29](=[O:30])[N:31]([C@@:32]([C:33]([C:34](=[O:35])[O:36][H:75])([H:76])[H:77])([C:37](=[O:38])[N:39]([C:40]1:[C:41]([H:78]):[C:42]([H:79]):[C:43]2:[C:44]([C:45]([F:46])([F:47])[F:48]):[C:49]([H:80]):[C:50](=[O:51]):[O:52]:[C:53]:2:[C:54]:1[H:81])[H:82])[H:83])[H:84])[H:85])[H:86])[H:87])[H:88])[H:89])[H:90])([H:91])([H:92])[H:93].[H][O:55][H:94]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]([C:6]([C:7]([C:8]([H:56])([H:57])[H:58])([C:9]([H:59])([H:60])[H:61])[H:62])([H:63])[H:64])([C:10](=[O:11])[N:12]([C@@:13]([C:14]([C:15]([C:16](=[O:17])[O:18][H:65])([H:66])[H:67])([H:68])[H:69])([C:19](=[O:20])[N:21]([C@@:22]([C:23]([C:24]1:[C:25]([H:70]):[N:26]:[C:27]([H:71]):[N:28]:1[H:72])([H:73])[H:74])([C:29](=[O:30])[N:31]([C@@:32]([C:33]([C:34](=[O:35])[O:36][H:75])([H:76])[H:77])([C:37](=[O:38])[O:55][H:94])[H:83])[H:84])[H:85])[H:86])[H:87])[H:88])[H:89])[H:90])([H:91])([H:92])[H:93].[H][N:39]([C:40]1:[C:41]([H:78]):[C:42]([H:79]):[C:43]2:[C:44]([C:45]([F:46])([F:47])[F:48]):[C:49]([H:80]):[C:50](=[O:51]):[O:52]:[C:53]:2:[C:54]:1[H:81])[H:82]