SMIRKS
[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])[S+](C([H])([H])[C@@]1([H])O[C@@]([H])(N2:C([H]):N:C3:C(N([H])[H]):N:C([H]):N:C:3:2)[C@]([H])(O[H])[C@]1([H])O[H])[C:13]([H:60])([H:61])[H:62].[H][O:8][C:7]1:[C:6]([H:64]):[C:5]([H:63]):[C:4]([C:3](=[C:2]([C:1]([H:72])([H:73])[H:74])[H:71])[H:70]):[C:12]([H:69]):[C:9]:1[O:10][C:11]([H:66])([H:67])[H:68]>>[C:1]([C:2](=[C:3]([C:4]1:[C:5]([H:63]):[C:6]([H:64]):[C:7]([O:8][C:13]([H:60])([H:61])[H:62]):[C:9]([O:10][C:11]([H:66])([H:67])[H:68]):[C:12]:1[H:69])[H:70])[H:71])([H:72])([H:73])[H:74]
Derived Operators
EVODEX.1-F289 - Elemental Balance
| O | -5 |
| C | -14 |
| S | -1 |
| N | -6 |
| H | -21 |
EVODEX.1-M38 - Mass Difference
-385.12963
EVODEX.1-E1050 - Reaction Operator E
[#6:21]-[#8:22]-[H].[#6:27](-[#16](-[#6](-[#6](-[#6@](-[#7](-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])(-[H])-[H])(-[H])-[H])-[#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:98])(-[H:99])-[H:100]>>[#6:21]-[#8:22]-[#6:27](-[H:98])(-[H:99])-[H:100]
EVODEX.1-C254 - Reaction Operator C
[H]-[#8:12].[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16](-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#6@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H])-[#6:23]>>[#8:12]-[#6:23]
EVODEX.1-N270 - Reaction Operator N
[H]-[#8:12]-[#6:11].[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16](-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#6@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H])-[#6:23](-[H:82])(-[H:83])-[H:84]>>[#6:11]-[#8:12]-[#6:23](-[H:82])(-[H:83])-[H:84]
EVODEX.1-Em392 - Reaction Operator Em
[H]-[#8:12]-[#6:11].[#6]-[#16](-[#6])-[#6:23]>>[#6:11]-[#8:12]-[#6:23]
EVODEX.1-Nm352 - Reaction Operator Nm
[H]-[#8:12]-[#6:11].[#6]-[#16](-[#6])-[#6:23]>>[#6:11]-[#8:12]-[#6:23]
Source Full Reactions
EVODEX.1-R1329
[C:13]([S+:14]([C:15]([C:16]([C@:17]([N:18]([H:40])[H:41])([C:19](=[O:20])[O:21][H:42])[H:43])([H:44])[H:45])([H:46])[H:47])[C:22]([C@@:23]1([H:48])[O:24][C@:25]([N:26]2:[C:27]([H:49]):[N:28]:[C:29]3:[C:30]([N:31]([H:50])[H:51]):[N:32]:[C:33]([H:52]):[N:34]:[C:35]:2:3)([H:53])[C@@:36]([O:37][H:54])([H:55])[C@@:38]1([O:39][H:56])[H:57])([H:58])[H:59])([H:60])([H:61])[H:62].[H][O:8][C:7]1:[C:6]([H:64]):[C:5]([H:63]):[C:4]([C:3](=[C:2]([C:1]([H:72])([H:73])[H:74])[H:71])[H:70]):[C:12]([H:69]):[C:9]:1[O:10][C:11]([H:66])([H:67])[H:68]>>[C:1]([C:2](=[C:3]([C:4]1:[C:5]([H:63]):[C:6]([H:64]):[C:7]([O:8][C:13]([H:60])([H:61])[H:62]):[C:9]([O:10][C:11]([H:66])([H:67])[H:68]):[C:12]:1[H:69])[H:70])[H:71])([H:72])([H:73])[H:74].[HH].[S:14]([C:15]([C:16]([C@:17]([N:18]([H:40])[H:41])([C:19](=[O:20])[O:21][H:42])[H:43])([H:44])[H:45])([H:46])[H:47])[C:22]([C@@:23]1([H:48])[O:24][C@:25]([N:26]2:[C:27]([H:49]):[N:28]:[C:29]3:[C:30]([N:31]([H:50])[H:51]):[N:32]:[C:33]([H:52]):[N:34]:[C:35]:2:3)([H:53])[C@@:36]([O:37][H:54])([H:55])[C@@:38]1([O:39][H:56])[H:57])([H:58])[H:59]