SMIRKS
[H]C1=C(C([H])([H])[H])C2:C([H]):C([H]):C(N([H])[C:10](=[O:11])[C@:12]([C:13]([C:14]([C:15]([C:16]([N:17]([H:63])[H:64])([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([N:18]([C:19](=[O:20])[C@:21]([C:22]([C:23]([C:24]([C:25]([N:26]([H:73])[H:74])([H:75])[H:76])([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([N:27]([C:28](=[O:29])[C@:30]([C:31]([C:32]3:[C:33]([H:83]):[C:34]([H:84]):[C:35]([O:36][H:85]):[C:37]([H:86]):[C:38]:3[H:87])([H:88])[H:89])([N:39]([C:40](=[O:41])[C@:42]([C:43]([H:90])([H:91])[H:92])([N:44]([C:45](=[O:46])[O:47][C:48]([C:49]3:[C:50]([H:93]):[C:51]([H:94]):[C:52]([H:95]):[C:53]([H:96]):[C:54]:3[H:97])([H:98])[H:99])[H:100])[H:101])[H:102])[H:103])[H:104])[H:105])[H:106])[H:107]):C([H]):C:2OC1([H])[H]>>[H]O[C:10](=[O:11])[C@:12]([C:13]([C:14]([C:15]([C:16]([N:17]([H:63])[H:64])([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([N:18]([C:19](=[O:20])[C@:21]([C:22]([C:23]([C:24]([C:25]([N:26]([H:73])[H:74])([H:75])[H:76])([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([N:27]([C:28](=[O:29])[C@:30]([C:31]([C:32]1:[C:33]([H:83]):[C:34]([H:84]):[C:35]([O:36][H:85]):[C:37]([H:86]):[C:38]:1[H:87])([H:88])[H:89])([N:39]([C:40](=[O:41])[C@:42]([C:43]([H:90])([H:91])[H:92])([N:44]([C:45](=[O:46])[O:47][C:48]([C:49]1:[C:50]([H:93]):[C:51]([H:94]):[C:52]([H:95]):[C:53]([H:96]):[C:54]:1[H:97])([H:98])[H:99])[H:100])[H:101])[H:102])[H:103])[H:104])[H:105])[H:106])[H:107]
Derived Operators
EVODEX.1-F254 - Elemental Balance
| C | -10 |
| N | -1 |
| H | -9 |
EVODEX.1-M138 - Mass Difference
-143.07357
EVODEX.1-E982 - Reaction Operator E
[#6:31](-[#6@@:23])(=[#8:32])-[#7](-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](:[#6]:1-[H])-[#8]-[#6](-[H])(-[H])-[#6](-[H])=[#6]-2-[#6](-[H])(-[H])-[H])-[H]>>[#6:31](-[#6@@:23])(=[#8:32])-[#8]-[H]
EVODEX.1-C602 - Reaction Operator C
[H]-[#6]1=[#6](-[#6](-[H])(-[H])-[H])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[#7](-[H])-[#6:37]):[#6](-[H]):[#6]:2-[#8]-[#6]-1(-[H])-[H]>>[H]-[#8]-[#6:37]
EVODEX.1-N759 - Reaction Operator N
[H]-[#6]1=[#6](-[#6](-[H])(-[H])-[H])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[#7](-[H])-[#6:37](-[#6@@:32])=[#8:38]):[#6](-[H]):[#6]:2-[#8]-[#6]-1(-[H])-[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-R5890
[C:1]([C:2]1=[C:3]([H:59])[C:4]([H:60])([H:61])[O:5][C:6]2:[C:7]([H:62]):[C:8]([N:9]([C:10](=[O:11])[C@:12]([C:13]([C:14]([C:15]([C:16]([N:17]([H:63])[H:64])([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([N:18]([C:19](=[O:20])[C@:21]([C:22]([C:23]([C:24]([C:25]([N:26]([H:73])[H:74])([H:75])[H:76])([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([N:27]([C:28](=[O:29])[C@:30]([C:31]([C:32]3:[C:33]([H:83]):[C:34]([H:84]):[C:35]([O:36][H:85]):[C:37]([H:86]):[C:38]:3[H:87])([H:88])[H:89])([N:39]([C:40](=[O:41])[C@:42]([C:43]([H:90])([H:91])[H:92])([N:44]([C:45](=[O:46])[O:47][C:48]([C:49]3:[C:50]([H:93]):[C:51]([H:94]):[C:52]([H:95]):[C:53]([H:96]):[C:54]:3[H:97])([H:98])[H:99])[H:100])[H:101])[H:102])[H:103])[H:104])[H:105])[H:106])[H:107])[H:108]):[C:55]([H:109]):[C:56]([H:110]):[C:57]:21)([H:111])([H:112])[H:113].[H][O:58][H:114]>>[C:10](=[O:11])([C@:12]([C:13]([C:14]([C:15]([C:16]([N:17]([H:63])[H:64])([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([N:18]([C:19](=[O:20])[C@:21]([C:22]([C:23]([C:24]([C:25]([N:26]([H:73])[H:74])([H:75])[H:76])([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])([N:27]([C:28](=[O:29])[C@:30]([C:31]([C:32]1:[C:33]([H:83]):[C:34]([H:84]):[C:35]([O:36][H:85]):[C:37]([H:86]):[C:38]:1[H:87])([H:88])[H:89])([N:39]([C:40](=[O:41])[C@:42]([C:43]([H:90])([H:91])[H:92])([N:44]([C:45](=[O:46])[O:47][C:48]([C:49]1:[C:50]([H:93]):[C:51]([H:94]):[C:52]([H:95]):[C:53]([H:96]):[C:54]:1[H:97])([H:98])[H:99])[H:100])[H:101])[H:102])[H:103])[H:104])[H:105])[H:106])[H:107])[O:58][H:114].[H][N:9]([C:8]1:[C:7]([H:62]):[C:6]2:[C:57](:[C:56]([H:110]):[C:55]:1[H:109])[C:2]([C:1]([H:111])([H:112])[H:113])=[C:3]([H:59])[C:4]([H:60])([H:61])[O:5]2)[H:108]