SMIRKS
[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):N:C3:C(N([H])[H]):N:C([H]):N:C:3:2)O[C@]1([H])C([H])([H])[S+](C([H])([H])[H])[C:3]([C:4]([C@:5]([N:6]([H:55])[H:56])([C:7](=[O:8])[O:9][H:57])[H:58])([H:59])[H:60])([H:61])[H:62].[H][N:33]([C@@:32]([C:31]([C:30]([S+:29]([C:28]([H:98])([H:99])[H:100])[C:37]([C@@:38]1([H:86])[O:39][C@:40]([N:41]2:[C:42]([H:87]):[N:43]:[C:44]3:[C:45]([N:46]([H:88])[H:89]):[N:47]:[C:48]([H:90]):[N:49]:[C:50]:2:3)([H:91])[C@@:51]([O:52][H:92])([H:93])[C@@:53]1([O:54][H:94])[H:95])([H:96])[H:97])([H:84])[H:85])([H:82])[H:83])([C:34](=[O:35])[O:36][H:80])[H:81])[H:78]>>[C:3]([C:4]([C@:5]([N:6]([H:55])[H:56])([C:7](=[O:8])[O:9][H:57])[H:58])([H:59])[H:60])([N:33]([C@:32]([C:31]([C:30]([S+:29]([C:28]([H:98])([H:99])[H:100])[C:37]([C@@:38]1([H:86])[O:39][C@:40]([N:41]2:[C:42]([H:87]):[N:43]:[C:44]3:[C:45]([N:46]([H:88])[H:89]):[N:47]:[C:48]([H:90]):[N:49]:[C:50]:2:3)([H:91])[C@@:51]([O:52][H:92])([H:93])[C@@:53]1([O:54][H:94])[H:95])([H:96])[H:97])([H:84])[H:85])([H:82])[H:83])([C:34](=[O:35])[O:36][H:80])[H:81])[H:78])([H:61])[H:62]
Derived Operators
EVODEX.1-F414 - Elemental Balance
| O | -3 |
| C | -11 |
| S | -1 |
| N | -5 |
| H | -16 |
EVODEX.1-M403 - Mass Difference
-298.09758
EVODEX.1-E1222 - Reaction Operator E
[#6](-[#16](-[#6:3](-[#6:4])(-[H:51])-[H:52])-[#6](-[#6@@]1(-[H])-[#8]-[#6@](-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[H])-[H])(-[H])-[H])(-[H])(-[H])-[H].[#7:28](-[#6@@:29])(-[H:82])-[H]>>[#6:3](-[#6:4])(-[#7:28](-[#6@@:29])-[H:82])(-[H:51])-[H:52]
EVODEX.1-C1279 - Reaction Operator C
[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#16](-[#6](-[H])(-[H])-[H])-[#6:3].[H]-[#7:33]-[#6@@:32]>>[#6:3]-[#7:33]-[#6@:32]
EVODEX.1-N1594 - Reaction Operator N
[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#16](-[#6](-[H])(-[H])-[H])-[#6:3](-[#6:4])(-[H:61])-[H:62].[H]-[#7:33](-[#6@@:32](-[#6:31])(-[#6:34])-[H:81])-[H:78]>>[#6:3](-[#6:4])(-[#7:33](-[#6@:32](-[#6:31])(-[#6:34])-[H:81])-[H:78])(-[H:61])-[H:62]
EVODEX.1-Em517 - Reaction Operator Em
[#6]-[#16](-[#6])-[#6:3]-[#6:4].[H]-[#7:28]-[#6:29]>>[#6:3](-[#6:4])-[#7:28]-[#6:29]
EVODEX.1-Nm468 - Reaction Operator Nm
[#6]-[#16](-[#6])-[#6:3]-[#6:4].[H]-[#7:28]-[#6:29]>>[#6:3](-[#6:4])-[#7:28]-[#6:29]
Source Full Reactions
EVODEX.1-R3344
[C:1]([S+:2]([C:3]([C:4]([C@:5]([N:6]([H:55])[H:56])([C:7](=[O:8])[O:9][H:57])[H:58])([H:59])[H:60])([H:61])[H:62])[C:10]([C@@:11]1([H:63])[O:12][C@:13]([N:14]2:[C:15]([H:64]):[N:16]:[C:17]3:[C:18]([N:19]([H:65])[H:66]):[N:20]:[C:21]([H:67]):[N:22]:[C:23]:2:3)([H:68])[C@@:24]([O:25][H:69])([H:70])[C@@:26]1([O:27][H:71])[H:72])([H:73])[H:74])([H:75])([H:76])[H:77].[H][N:33]([C@@:32]([C:31]([C:30]([S+:29]([C:28]([H:98])([H:99])[H:100])[C:37]([C@@:38]1([H:86])[O:39][C@:40]([N:41]2:[C:42]([H:87]):[N:43]:[C:44]3:[C:45]([N:46]([H:88])[H:89]):[N:47]:[C:48]([H:90]):[N:49]:[C:50]:2:3)([H:91])[C@@:51]([O:52][H:92])([H:93])[C@@:53]1([O:54][H:94])[H:95])([H:96])[H:97])([H:84])[H:85])([H:82])[H:83])([C:34](=[O:35])[O:36][H:80])[H:81])[H:78]>>[C:3]([C:4]([C@:5]([N:6]([H:55])[H:56])([C:7](=[O:8])[O:9][H:57])[H:58])([H:59])[H:60])([N:33]([C@:32]([C:31]([C:30]([S+:29]([C:28]([H:98])([H:99])[H:100])[C:37]([C@@:38]1([H:86])[O:39][C@:40]([N:41]2:[C:42]([H:87]):[N:43]:[C:44]3:[C:45]([N:46]([H:88])[H:89]):[N:47]:[C:48]([H:90]):[N:49]:[C:50]:2:3)([H:91])[C@@:51]([O:52][H:92])([H:93])[C@@:53]1([O:54][H:94])[H:95])([H:96])[H:97])([H:84])[H:85])([H:82])[H:83])([C:34](=[O:35])[O:36][H:80])[H:81])[H:78])([H:61])[H:62].[C:1]([S:2][C:10]([C@@:11]1([H:63])[O:12][C@:13]([N:14]2:[C:15]([H:64]):[N:16]:[C:17]3:[C:18]([N:19]([H:65])[H:66]):[N:20]:[C:21]([H:67]):[N:22]:[C:23]:2:3)([H:68])[C@@:24]([O:25][H:69])([H:70])[C@@:26]1([O:27][H:71])[H:72])([H:73])[H:74])([H:75])([H:76])[H:77].[HH]