SMIRKS
[H]C1:C(N([H])[C:43]([C@@:38]([N:37]([C:35]([C@@:28]([N:27]([C:25]([C@@:19]([N:18]([C:16]([C@@:5]([N:4]([C:2]([C:1]([H:96])([H:97])[H:98])=[O:3])[H:95])([C:6]([C:7]2:[C:8]([H:62]):[N:9]([H:63]):[C:10]3:[C:11]([H:64]):[C:12]([H:65]):[C:13]([H:66]):[C:14]([H:67]):[C:15]:2:3)([H:68])[H:69])[H:94])=[O:17])[H:93])([C:20]([C:21]([C:22](=[O:23])[O:24][H:70])([H:71])[H:72])([H:73])[H:74])[H:92])=[O:26])[H:91])([C:29]([C:30]2:[C:31]([H:75]):[N:32]:[C:33]([H:76]):[N:34]:2[H:77])([H:78])[H:79])[H:90])=[O:36])[H:89])([C:39]([C:40](=[O:41])[O:42][H:80])([H:81])[H:82])[H:88])=[O:44]):C([H]):C2:O:C(=O):C([H]):C(C(F)(F)F):C:2:C:1[H]>>[H]O[C:43]([C@@:38]([N:37]([C:35]([C@@:28]([N:27]([C:25]([C@@:19]([N:18]([C:16]([C@@:5]([N:4]([C:2]([C:1]([H:96])([H:97])[H:98])=[O:3])[H:95])([C:6]([C:7]1:[C:8]([H:62]):[N:9]([H:63]):[C:10]2:[C:11]([H:64]):[C:12]([H:65]):[C:13]([H:66]):[C:14]([H:67]):[C:15]:1:2)([H:68])[H:69])[H:94])=[O:17])[H:93])([C:20]([C:21]([C:22](=[O:23])[O:24][H:70])([H:71])[H:72])([H:73])[H:74])[H:92])=[O:26])[H:91])([C:29]([C:30]1:[C:31]([H:75]):[N:32]:[C:33]([H:76]):[N:34]:1[H:77])([H:78])[H:79])[H:90])=[O:36])[H:89])([C:39]([C:40](=[O:41])[O:42][H:80])([H:81])[H:82])[H:88])=[O:44]
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-R5981
[C:1]([C:2](=[O:3])[N:4]([C@@:5]([C:6]([C:7]1:[C:8]([H:62]):[N:9]([H:63]):[C:10]2:[C:11]([H:64]):[C:12]([H:65]):[C:13]([H:66]):[C:14]([H:67]):[C:15]:1:2)([H:68])[H:69])([C:16](=[O:17])[N:18]([C@@:19]([C:20]([C:21]([C:22](=[O:23])[O:24][H:70])([H:71])[H:72])([H:73])[H:74])([C:25](=[O:26])[N:27]([C@@:28]([C:29]([C:30]1:[C:31]([H:75]):[N:32]:[C:33]([H:76]):[N:34]:1[H:77])([H:78])[H:79])([C:35](=[O:36])[N:37]([C@@:38]([C:39]([C:40](=[O:41])[O:42][H:80])([H:81])[H:82])([C:43](=[O:44])[N:45]([C:46]1:[C:47]([H:83]):[C:48]([H:84]):[C:49]2:[C:50]([C:51]([F:52])([F:53])[F:54]):[C:55]([H:85]):[C:56](=[O:57]):[O:58]:[C:59]:2:[C:60]:1[H:86])[H:87])[H:88])[H:89])[H:90])[H:91])[H:92])[H:93])[H:94])[H:95])([H:96])([H:97])[H:98].[H][O:61][H:99]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]([C:6]([C:7]1:[C:8]([H:62]):[N:9]([H:63]):[C:10]2:[C:11]([H:64]):[C:12]([H:65]):[C:13]([H:66]):[C:14]([H:67]):[C:15]:1:2)([H:68])[H:69])([C:16](=[O:17])[N:18]([C@@:19]([C:20]([C:21]([C:22](=[O:23])[O:24][H:70])([H:71])[H:72])([H:73])[H:74])([C:25](=[O:26])[N:27]([C@@:28]([C:29]([C:30]1:[C:31]([H:75]):[N:32]:[C:33]([H:76]):[N:34]:1[H:77])([H:78])[H:79])([C:35](=[O:36])[N:37]([C@@:38]([C:39]([C:40](=[O:41])[O:42][H:80])([H:81])[H:82])([C:43](=[O:44])[O:61][H:99])[H:88])[H:89])[H:90])[H:91])[H:92])[H:93])[H:94])[H:95])([H:96])([H:97])[H:98].[H][N:45]([C:46]1:[C:47]([H:83]):[C:48]([H:84]):[C:49]2:[C:50]([C:51]([F:52])([F:53])[F:54]):[C:55]([H:85]):[C:56](=[O:57]):[O:58]:[C:59]:2:[C:60]:1[H:86])[H:87]