SMIRKS
[H]N=C(N([H])[H])N([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[C:33]([C@@:25]([N:24]([C:22]([C@@:14]([N:13]([S:10]([C:9]1:[C:8]2:[C:7]([H:57]):[C:6]([H:56]):[C:5]([H:55]):[C:4]([N:2]([C:1]([H:92])([H:93])[H:94])[C:3]([H:52])([H:53])[H:54]):[C:50]:2:[C:49]([H:91]):[C:48]([H:90]):[C:47]:1[H:89])(=[O:11])=[O:12])[H:88])([C:15]([C:16]1:[C:17]([H:58]):[C:18]([H:59]):[C:19]([H:60]):[C:20]([H:61]):[C:21]:1[H:62])([H:63])[H:64])[H:87])=[O:23])[H:86])([C:26]([C:27]1:[C:28]([H:65]):[C:29]([H:66]):[C:30]([H:67]):[C:31]([H:68]):[C:32]:1[H:69])([H:70])[H:71])[H:85])=[O:34].[H][O:51][H:95]>>[C:1]([N:2]([C:3]([H:52])([H:53])[H:54])[C:4]1:[C:5]([H:55]):[C:6]([H:56]):[C:7]([H:57]):[C:8]2:[C:9]([S:10](=[O:11])(=[O:12])[N:13]([C@@:14]([C:15]([C:16]3:[C:17]([H:58]):[C:18]([H:59]):[C:19]([H:60]):[C:20]([H:61]):[C:21]:3[H:62])([H:63])[H:64])([C:22](=[O:23])[N:24]([C@@:25]([C:26]([C:27]3:[C:28]([H:65]):[C:29]([H:66]):[C:30]([H:67]):[C:31]([H:68]):[C:32]:3[H:69])([H:70])[H:71])([C:33](=[O:34])[O:51][H:95])[H:85])[H:86])[H:87])[H:88]):[C:47]([H:89]):[C:48]([H:90]):[C:49]([H:91]):[C:50]:1:2)([H:92])([H:93])[H:94]
Derived Operators
EVODEX.1-F440 - Elemental Balance
| C | -6 |
| N | -4 |
| O | -2 |
| H | -14 |
EVODEX.1-M423 - Mass Difference
-174.11182000000002
EVODEX.1-E1249 - Reaction Operator E
[#6:1]-[#6:2](=[#8:3])-[#7](-[#6@@](-[#6](-[#6](-[#6](-[#7](-[#6](=[#7]-[H])-[#7](-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].[#8:16](-[H:33])-[H]>>[#6:1]-[#6:2](=[#8:3])-[#8:16]-[H:33]
EVODEX.1-C1010 - Reaction Operator C
[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:26].[H]-[#8:40]>>[#6:26]-[#8:40]
EVODEX.1-N1263 - Reaction Operator N
[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:26](-[#6@@:18])=[#8:27].[H]-[#8:40]-[H:88]>>[#6:26](-[#6@@:18])(=[#8:27])-[#8:40]-[H:88]
EVODEX.1-Em2 - Reaction Operator Em
[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]
EVODEX.1-Nm2 - Reaction Operator Nm
[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]
Source Full Reactions
EVODEX.1-R5713
[C:1]([N:2]([C:3]([H:52])([H:53])[H:54])[C:4]1:[C:5]([H:55]):[C:6]([H:56]):[C:7]([H:57]):[C:8]2:[C:9]([S:10](=[O:11])(=[O:12])[N:13]([C@@:14]([C:15]([C:16]3:[C:17]([H:58]):[C:18]([H:59]):[C:19]([H:60]):[C:20]([H:61]):[C:21]:3[H:62])([H:63])[H:64])([C:22](=[O:23])[N:24]([C@@:25]([C:26]([C:27]3:[C:28]([H:65]):[C:29]([H:66]):[C:30]([H:67]):[C:31]([H:68]):[C:32]:3[H:69])([H:70])[H:71])([C:33](=[O:34])[N:35]([C@@:36]([C:37]([C:38]([C:39]([N:40]([C:41](=[N:42][H:72])[N:43]([H:73])[H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([C:44](=[O:45])[O:46][H:82])[H:83])[H:84])[H:85])[H:86])[H:87])[H:88]):[C:47]([H:89]):[C:48]([H:90]):[C:49]([H:91]):[C:50]:1:2)([H:92])([H:93])[H:94].[H][O:51][H:95]>>[C:1]([N:2]([C:3]([H:52])([H:53])[H:54])[C:4]1:[C:5]([H:55]):[C:6]([H:56]):[C:7]([H:57]):[C:8]2:[C:9]([S:10](=[O:11])(=[O:12])[N:13]([C@@:14]([C:15]([C:16]3:[C:17]([H:58]):[C:18]([H:59]):[C:19]([H:60]):[C:20]([H:61]):[C:21]:3[H:62])([H:63])[H:64])([C:22](=[O:23])[N:24]([C@@:25]([C:26]([C:27]3:[C:28]([H:65]):[C:29]([H:66]):[C:30]([H:67]):[C:31]([H:68]):[C:32]:3[H:69])([H:70])[H:71])([C:33](=[O:34])[O:51][H:95])[H:85])[H:86])[H:87])[H:88]):[C:47]([H:89]):[C:48]([H:90]):[C:49]([H:91]):[C:50]:1:2)([H:92])([H:93])[H:94].[H][N:35]([C@@:36]([C:37]([C:38]([C:39]([N:40]([C:41](=[N:42][H:72])[N:43]([H:73])[H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([C:44](=[O:45])[O:46][H:82])[H:83])[H:84]