SMIRKS
[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([C:7](=[O:8])[C:9]([C:10]([N:11]([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:41])([C:12](=[O:13])[N:14]([C:15]([C:16]([C:17](=[O:18])[O:19][C:20]([C:21]1:[C:22]([H:42]):[C:23]([H:43]):[C:24]([H:44]):[C:25]([H:45]):[C:26]:1[H:46])([H:47])[H:48])([H:49])[H:50])([H:51])[H:52])[H:53])[H:54])([H:55])[H:56])([H:57])[H:58])([H:59])([H:60])[H:61]>>[H]C1:C([H]):C([H]):C(C([H])([H])O[C:7](=[O:8])[C:9]([C:10]([N:11]([H:35])[H:36])([H:37])[H:38])([H:39])[H:40]):C([H]):C:1[H].[H][N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:59])([H:60])[H:61])([H:57])[H:58])([H:55])[H:56])([C:12](=[O:13])[N:14]([C:15]([C:16]([C:17](=[O:18])[O:19][C:20]([C:21]1:[C:22]([H:42]):[C:23]([H:43]):[C:24]([H:44]):[C:25]([H:45]):[C:26]:1[H:46])([H:47])[H:48])([H:49])[H:50])([H:51])[H:52])[H:53])[H:54])[H:41]
Derived Operators
EVODEX.1-F76 - Elemental Balance
| O | 1 |
| C | 7 |
| H | 8 |
EVODEX.1-M219 - Mass Difference
108.05754
EVODEX.1-E643 - Reaction Operator E
[#7:6](-[#6@@:5])(-[#6:7](=[#8:8])-[#6:9])-[H:39]>>[#6:7](=[#8:8])(-[#6:9])-[#8]-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H].[#7:6](-[#6@@:5])(-[H:39])-[H]
EVODEX.1-C1008 - Reaction Operator C
[#7:6](-[#6@@:5])-[#6:7]>>[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#8]-[#6:7]):[#6](-[H]):[#6]:1-[H].[H]-[#7:6]-[#6@:5]
EVODEX.1-N1259 - Reaction Operator N
[#6:3]-[#6@@:5](-[#7:6](-[#6:7](=[#8:8])-[#6:9])-[H:39])(-[#6:17])-[H:47]>>[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#8]-[#6:7](=[#8:8])-[#6:9]):[#6](-[H]):[#6]:1-[H].[H]-[#7:6](-[#6@:5](-[#6:3])(-[#6:17])-[H:47])-[H:39]
EVODEX.1-Em70 - Reaction Operator Em
[#8:3]=[#6:4](-[#6:5])-[#7:12]-[#6:13]>>[#6]-[#8]-[#6:4](=[#8:3])-[#6:5].[H]-[#7:12]-[#6:13]
EVODEX.1-Nm84 - Reaction Operator Nm
[#8:3]=[#6:4](-[#6:5])-[#7:12]-[#6:13]>>[#6]-[#8]-[#6:4](=[#8:3])-[#6:5].[H]-[#7:12]-[#6:13]
Source Full Reactions
EVODEX.1-R5529
[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([C:7](=[O:8])[C:9]([C:10]([N:11]([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[H:41])([C:12](=[O:13])[N:14]([C:15]([C:16]([C:17](=[O:18])[O:19][C:20]([C:21]1:[C:22]([H:42]):[C:23]([H:43]):[C:24]([H:44]):[C:25]([H:45]):[C:26]:1[H:46])([H:47])[H:48])([H:49])[H:50])([H:51])[H:52])[H:53])[H:54])([H:55])[H:56])([H:57])[H:58])([H:59])([H:60])[H:61].[H][O:27][C:28]([C:29]1:[C:30]([H:62]):[C:31]([H:63]):[C:32]([H:64]):[C:33]([H:65]):[C:34]:1[H:66])([H:67])[H:68]>>[C:7](=[O:8])([C:9]([C:10]([N:11]([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])[O:27][C:28]([C:29]1:[C:30]([H:62]):[C:31]([H:63]):[C:32]([H:64]):[C:33]([H:65]):[C:34]:1[H:66])([H:67])[H:68].[H][N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:59])([H:60])[H:61])([H:57])[H:58])([H:55])[H:56])([C:12](=[O:13])[N:14]([C:15]([C:16]([C:17](=[O:18])[O:19][C:20]([C:21]1:[C:22]([H:42]):[C:23]([H:43]):[C:24]([H:44]):[C:25]([H:45]):[C:26]:1[H:46])([H:47])[H:48])([H:49])[H:50])([H:51])[H:52])[H:53])[H:54])[H:41]