SMIRKS
[H]OC1:C([H]):C([H]):C(C([H])([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)[N:40]([C:41]2:[C:42]([H:91]):[C:43]([H:92]):[C:44]([N+:45](=[O:46])[O-:47]):[C:48]([C:49](=[O:50])[N:51]([C@@:52]([C:53]([C:54]3:[C:55]([H:93]):[C:56]([H:94]):[C:57]([O:58][H:95]):[C:59]([H:96]):[C:60]:3[H:97])([H:98])[H:99])([C:61]([N:62]([H:100])[H:101])=[O:63])[H:102])[H:103]):[C:64]:2[H:104])[H:105])C([H])([H])C([H])([H])[H])C([H])([H])C2:C([H]):C([H]):C(O[H]):C([H]):C:2[H])N([H])C(=O)C2:C([H]):C([H]):C([H]):C([H]):C:2N([H])[H]):C([H]):C:1[H]>>[H][N:40]([C:41]1:[C:42]([H:91]):[C:43]([H:92]):[C:44]([N+:45](=[O:46])[O-:47]):[C:48]([C:49](=[O:50])[N:51]([C@@:52]([C:53]([C:54]2:[C:55]([H:93]):[C:56]([H:94]):[C:57]([O:58][H:95]):[C:59]([H:96]):[C:60]:2[H:97])([H:98])[H:99])([C:61]([N:62]([H:100])[H:101])=[O:63])[H:102])[H:103]):[C:64]:1[H:104])[H:105]
Derived Operators
EVODEX.1-F522 - Elemental Balance
| O | -6 |
| C | -29 |
| N | -4 |
| H | -30 |
EVODEX.1-M495 - Mass Difference
-530.2167000000001
EVODEX.1-E1340 - Reaction Operator E
[#6](-[#6](-[#6@](-[#7](-[#6](=[#8])-[#6@](-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6@](-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#7](-[H])-[H])-[H])-[H])-[H])-[H])-[H])(-[#6](=[#8])-[#7:40](-[#6:41])-[H:100])-[H])(-[H])-[H])(-[H])(-[H])-[H]>>[#7:40](-[#6:41])(-[H:100])-[H]
EVODEX.1-C643 - Reaction Operator C
[H]-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:40])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:2-[H])-[#7](-[H])-[#6](=[#8])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:40]
EVODEX.1-N798 - Reaction Operator N
[H]-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:40](-[#6:41])-[H:100])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:2-[H])-[#7](-[H])-[#6](=[#8])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:40](-[#6:41])-[H:100]
Source Full Reactions
EVODEX.1-R5907
[C:1]([C:2]([C@:3]([N:4]([C:5](=[O:6])[C@:7]([C:8]([C:9]1:[C:10]([H:66]):[C:11]([H:67]):[C:12]([O:13][H:68]):[C:14]([H:69]):[C:15]:1[H:70])([H:71])[H:72])([N:16]([C:17](=[O:18])[C@:19]([C:20]([C:21]1:[C:22]([H:73]):[C:23]([H:74]):[C:24]([O:25][H:75]):[C:26]([H:76]):[C:27]:1[H:77])([H:78])[H:79])([N:28]([C:29](=[O:30])[C:31]1:[C:32]([H:80]):[C:33]([H:81]):[C:34]([H:82]):[C:35]([H:83]):[C:36]:1[N:37]([H:84])[H:85])[H:86])[H:87])[H:88])[H:89])[H:90])([C:38](=[O:39])[N:40]([C:41]1:[C:42]([H:91]):[C:43]([H:92]):[C:44]([N+:45](=[O:46])[O-:47]):[C:48]([C:49](=[O:50])[N:51]([C@@:52]([C:53]([C:54]2:[C:55]([H:93]):[C:56]([H:94]):[C:57]([O:58][H:95]):[C:59]([H:96]):[C:60]:2[H:97])([H:98])[H:99])([C:61]([N:62]([H:100])[H:101])=[O:63])[H:102])[H:103]):[C:64]:1[H:104])[H:105])[H:106])([H:107])[H:108])([H:109])([H:110])[H:111].[H][O:65][H:112]>>[C:1]([C:2]([C@:3]([N:4]([C:5](=[O:6])[C@:7]([C:8]([C:9]1:[C:10]([H:66]):[C:11]([H:67]):[C:12]([O:13][H:68]):[C:14]([H:69]):[C:15]:1[H:70])([H:71])[H:72])([N:16]([C:17](=[O:18])[C@:19]([C:20]([C:21]1:[C:22]([H:73]):[C:23]([H:74]):[C:24]([O:25][H:75]):[C:26]([H:76]):[C:27]:1[H:77])([H:78])[H:79])([N:28]([C:29](=[O:30])[C:31]1:[C:32]([H:80]):[C:33]([H:81]):[C:34]([H:82]):[C:35]([H:83]):[C:36]:1[N:37]([H:84])[H:85])[H:86])[H:87])[H:88])[H:89])[H:90])([C:38](=[O:39])[O:65][H:112])[H:106])([H:107])[H:108])([H:109])([H:110])[H:111].[H][N:40]([C:41]1:[C:42]([H:91]):[C:43]([H:92]):[C:44]([N+:45](=[O:46])[O-:47]):[C:48]([C:49](=[O:50])[N:51]([C@@:52]([C:53]([C:54]2:[C:55]([H:93]):[C:56]([H:94]):[C:57]([O:58][H:95]):[C:59]([H:96]):[C:60]:2[H:97])([H:98])[H:99])([C:61]([N:62]([H:100])[H:101])=[O:63])[H:102])[H:103]):[C:64]:1[H:104])[H:105]