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:86]):[C:43]([H:87]):[C:44]([N+:45](=[O:46])[O-:47]):[C:48]([C:49](=[O:50])[N:51]([C@:52]([C:53]([N:54]([H:88])[H:89])=[O:55])([C:56]([C:57]([H:90])([H:91])[H:92])([C:58]([H:93])([H:94])[H:95])[H:96])[H:97])[H:98]):[C:59]:2[H:99])[H:100])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:86]):[C:43]([H:87]):[C:44]([N+:45](=[O:46])[O-:47]):[C:48]([C:49](=[O:50])[N:51]([C@:52]([C:53]([N:54]([H:88])[H:89])=[O:55])([C:56]([C:57]([H:90])([H:91])[H:92])([C:58]([H:93])([H:94])[H:95])[H:96])[H:97])[H:98]):[C:59]:1[H:99])[H:100]
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-R5908
[C:1]([C:2]([C@:3]([N:4]([C:5](=[O:6])[C@:7]([C:8]([C:9]1:[C:10]([H:61]):[C:11]([H:62]):[C:12]([O:13][H:63]):[C:14]([H:64]):[C:15]:1[H:65])([H:66])[H:67])([N:16]([C:17](=[O:18])[C@:19]([C:20]([C:21]1:[C:22]([H:68]):[C:23]([H:69]):[C:24]([O:25][H:70]):[C:26]([H:71]):[C:27]:1[H:72])([H:73])[H:74])([N:28]([C:29](=[O:30])[C:31]1:[C:32]([H:75]):[C:33]([H:76]):[C:34]([H:77]):[C:35]([H:78]):[C:36]:1[N:37]([H:79])[H:80])[H:81])[H:82])[H:83])[H:84])[H:85])([C:38](=[O:39])[N:40]([C:41]1:[C:42]([H:86]):[C:43]([H:87]):[C:44]([N+:45](=[O:46])[O-:47]):[C:48]([C:49](=[O:50])[N:51]([C@:52]([C:53]([N:54]([H:88])[H:89])=[O:55])([C:56]([C:57]([H:90])([H:91])[H:92])([C:58]([H:93])([H:94])[H:95])[H:96])[H:97])[H:98]):[C:59]:1[H:99])[H:100])[H:101])([H:102])[H:103])([H:104])([H:105])[H:106].[H][O:60][H:107]>>[C:1]([C:2]([C@:3]([N:4]([C:5](=[O:6])[C@:7]([C:8]([C:9]1:[C:10]([H:61]):[C:11]([H:62]):[C:12]([O:13][H:63]):[C:14]([H:64]):[C:15]:1[H:65])([H:66])[H:67])([N:16]([C:17](=[O:18])[C@:19]([C:20]([C:21]1:[C:22]([H:68]):[C:23]([H:69]):[C:24]([O:25][H:70]):[C:26]([H:71]):[C:27]:1[H:72])([H:73])[H:74])([N:28]([C:29](=[O:30])[C:31]1:[C:32]([H:75]):[C:33]([H:76]):[C:34]([H:77]):[C:35]([H:78]):[C:36]:1[N:37]([H:79])[H:80])[H:81])[H:82])[H:83])[H:84])[H:85])([C:38](=[O:39])[O:60][H:107])[H:101])([H:102])[H:103])([H:104])([H:105])[H:106].[H][N:40]([C:41]1:[C:42]([H:86]):[C:43]([H:87]):[C:44]([N+:45](=[O:46])[O-:47]):[C:48]([C:49](=[O:50])[N:51]([C@:52]([C:53]([N:54]([H:88])[H:89])=[O:55])([C:56]([C:57]([H:90])([H:91])[H:92])([C:58]([H:93])([H:94])[H:95])[H:96])[H:97])[H:98]):[C:59]:1[H:99])[H:100]