SMIRKS
[H]N=C(N([H])[H])N([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)[N:18]([C:17]1:[C:16]([H:55]):[C:15]2:[C:14]([H:54]):[C:13]([H:53]):[C:12]([H:52]):[C:11]([S:8]([N:7]([C:6]([C:5]([C:4]([C:3]([C:2]([C:1]([H:99])([H:100])[H:101])([H:97])[H:98])([H:95])[H:96])([H:93])[H:94])([H:91])[H:92])([H:89])[H:90])[H:88])(=[O:9])=[O:10]):[C:50]:2:[C:49]([H:87]):[C:48]:1[H:86])[H:85])N([H])C(=O)[C@@]1([H])N(C(=O)[C@]([H])(N([H])[H])C([H])([H])C2:C([H]):C([H]):C([H]):C([H]):C:2[H])C([H])([H])C([H])([H])C1([H])[H]>>[H][N:18]([C:17]1:[C:16]([H:55]):[C:15]2:[C:14]([H:54]):[C:13]([H:53]):[C:12]([H:52]):[C:11]([S:8]([N:7]([C:6]([C:5]([C:4]([C:3]([C:2]([C:1]([H:99])([H:100])[H:101])([H:97])[H:98])([H:95])[H:96])([H:93])[H:94])([H:91])[H:92])([H:89])[H:90])[H:88])(=[O:9])=[O:10]):[C:50]:2:[C:49]([H:87]):[C:48]:1[H:86])[H:85]
Derived Operators
EVODEX.1-F501 - Elemental Balance
| O | -3 |
| C | -20 |
| N | -6 |
| H | -28 |
EVODEX.1-M474 - Mass Difference
-400.22254
EVODEX.1-E1319 - Reaction Operator E
[#6:13]-[#7:14](-[#6](=[#8])-[#6@](-[#6](-[#6](-[#6](-[#7](-[#6](=[#7]-[H])-[#7](-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6@]1(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7]-1-[#6](=[#8])-[#6@](-[#7](-[H])-[H])(-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])-[H])-[H])-[H])-[H:84]>>[#6:13]-[#7:14](-[H:84])-[H]
EVODEX.1-C638 - Reaction Operator C
[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:14])-[#7](-[H])-[#6](=[#8])-[#6@@]1(-[H])-[#7](-[#6](=[#8])-[#6@](-[H])(-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6]-1(-[H])-[H]>>[H]-[#7:14]
EVODEX.1-N793 - Reaction Operator N
[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:14](-[#6:13])-[H:84])-[#7](-[H])-[#6](=[#8])-[#6@@]1(-[H])-[#7](-[#6](=[#8])-[#6@](-[H])(-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6]-1(-[H])-[H]>>[H]-[#7:14](-[#6:13])-[H:84]
Source Full Reactions
EVODEX.1-R5900
[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([N:7]([S:8](=[O:9])(=[O:10])[C:11]1:[C:12]([H:52]):[C:13]([H:53]):[C:14]([H:54]):[C:15]2:[C:16]([H:55]):[C:17]([N:18]([C:19](=[O:20])[C@:21]([C:22]([C:23]([C:24]([N:25]([C:26](=[N:27][H:56])[N:28]([H:57])[H:58])[H:59])([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([N:29]([C:30](=[O:31])[C@:32]3([H:66])[C:33]([H:67])([H:68])[C:34]([H:69])([H:70])[C:35]([H:71])([H:72])[N:36]3[C:37](=[O:38])[C@:39]([N:40]([H:73])[H:74])([C:41]([C:42]3:[C:43]([H:75]):[C:44]([H:76]):[C:45]([H:77]):[C:46]([H:78]):[C:47]:3[H:79])([H:80])[H:81])[H:82])[H:83])[H:84])[H:85]):[C:48]([H:86]):[C:49]([H:87]):[C:50]:1:2)[H:88])([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])([H:99])([H:100])[H:101].[H][O:51][H:102]>>[C:19](=[O:20])([C@:21]([C:22]([C:23]([C:24]([N:25]([C:26](=[N:27][H:56])[N:28]([H:57])[H:58])[H:59])([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([N:29]([C:30](=[O:31])[C@:32]1([H:66])[C:33]([H:67])([H:68])[C:34]([H:69])([H:70])[C:35]([H:71])([H:72])[N:36]1[C:37](=[O:38])[C@:39]([N:40]([H:73])[H:74])([C:41]([C:42]1:[C:43]([H:75]):[C:44]([H:76]):[C:45]([H:77]):[C:46]([H:78]):[C:47]:1[H:79])([H:80])[H:81])[H:82])[H:83])[H:84])[O:51][H:102].[H][N:18]([C:17]1:[C:16]([H:55]):[C:15]2:[C:14]([H:54]):[C:13]([H:53]):[C:12]([H:52]):[C:11]([S:8]([N:7]([C:6]([C:5]([C:4]([C:3]([C:2]([C:1]([H:99])([H:100])[H:101])([H:97])[H:98])([H:95])[H:96])([H:93])[H:94])([H:91])[H:92])([H:89])[H:90])[H:88])(=[O:9])=[O:10]):[C:50]:2:[C:49]([H:87]):[C:48]:1[H:86])[H:85]