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:39])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46].[H][N:25]([C:26]([C:27]([C:28]([N:29]([C:30]([C:31]([C:32]([C:33]([N:34]([C:35]([C:36]([C:37]([N:38]([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])[H:70])([H:71])[H:72])([H:73])[H:74])([H:75])[H:76])([H:77])[H:78])[H:79])([H:80])[H:81])([H:82])[H:83])([H:84])[H:85])[H:86]>>[C:3]([C:4]([C:5]([N:6]([H:39])[H:40])([H:41])[H:42])([H:43])[H:44])([N:25]([C:26]([C:27]([C:28]([N:29]([C:30]([C:31]([C:32]([C:33]([N:34]([C:35]([C:36]([C:37]([N:38]([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])[H:70])([H:71])[H:72])([H:73])[H:74])([H:75])[H:76])([H:77])[H:78])[H:79])([H:80])[H:81])([H:82])[H:83])([H:84])[H:85])[H:86])([H:45])[H:46]
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-C872 - 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]-[#7:28]>>[#6:3]-[#7:28]
EVODEX.1-N1095 - 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:51])-[H:52].[H]-[#7:28](-[#6@@:29])-[H:82]>>[#6:3](-[#6:4])(-[#7:28](-[#6@@:29])-[H:82])(-[H:51])-[H:52]
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-R3314
[C:1]([S+:2]([C:3]([C:4]([C:5]([N:6]([H:39])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[C:7]([C@@:8]1([H:47])[O:9][C@:10]([N:11]2:[C:12]([H:48]):[N:13]:[C:14]3:[C:15]([N:16]([H:49])[H:50]):[N:17]:[C:18]([H:51]):[N:19]:[C:20]:2:3)([H:52])[C@@:21]([O:22][H:53])([H:54])[C@@:23]1([O:24][H:55])[H:56])([H:57])[H:58])([H:59])([H:60])[H:61].[H][N:25]([C:26]([C:27]([C:28]([N:29]([C:30]([C:31]([C:32]([C:33]([N:34]([C:35]([C:36]([C:37]([N:38]([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])[H:70])([H:71])[H:72])([H:73])[H:74])([H:75])[H:76])([H:77])[H:78])[H:79])([H:80])[H:81])([H:82])[H:83])([H:84])[H:85])[H:86]>>[C:3]([C:4]([C:5]([N:6]([H:39])[H:40])([H:41])[H:42])([H:43])[H:44])([N:25]([C:26]([C:27]([C:28]([N:29]([C:30]([C:31]([C:32]([C:33]([N:34]([C:35]([C:36]([C:37]([N:38]([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])[H:70])([H:71])[H:72])([H:73])[H:74])([H:75])[H:76])([H:77])[H:78])[H:79])([H:80])[H:81])([H:82])[H:83])([H:84])[H:85])[H:86])([H:45])[H:46].[C:1]([S:2][C:7]([C@@:8]1([H:47])[O:9][C@:10]([N:11]2:[C:12]([H:48]):[N:13]:[C:14]3:[C:15]([N:16]([H:49])[H:50]):[N:17]:[C:18]([H:51]):[N:19]:[C:20]:2:3)([H:52])[C@@:21]([O:22][H:53])([H:54])[C@@:23]1([O:24][H:55])[H:56])([H:57])[H:58])([H:59])([H:60])[H:61].[HH]