SMIRKS
[H][O:7][C:6]1([H:44])[O:5][C@@:4]([C:3]([S:2][C:1]([H:51])([H:52])[H:53])([H:49])[H:50])([H:42])[C@:10]([O:11][H:47])([H:48])[C@:8]1([O:9][H:45])[H:46].[H]O[C@@]1([H])C([H])([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])OP(=O)(O[H])OP(=O)(O[H])O[P:37](=[O:38])([O:39][H:63])[O:40][H:64]>>[C:1]([S:2][C:3]([C@@:4]1([H:42])[O:5][C:6]([O:7][P:37](=[O:38])([O:39][H:63])[O:40][H:64])([H:44])[C@@:8]([O:9][H:45])([H:46])[C@@:10]1([O:11][H:47])[H:48])([H:49])[H:50])([H:51])([H:52])[H:53]
Derived Operators
EVODEX.1-F387 - Elemental Balance
| P | -2 |
| O | -9 |
| C | -10 |
| N | -5 |
| H | -15 |
EVODEX.1-M155 - Mass Difference
-411.03465
EVODEX.1-E1187 - Reaction Operator E
[#7](-[#6]1:[#7]:[#6](-[H]):[#7]:[#6]2:[#6]:1:[#7]:[#6](-[H]):[#7]:2-[#6@@]1(-[H])-[#6](-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:68](=[#8:69])(-[#8:70])-[#8:71])(-[H])-[H])(-[H])-[#8]-1)(-[H])-[H].[#6:14]-[#8:15]-[H]>>[#6:14]-[#8:15]-[#15:68](=[#8:69])(-[#8:70])-[#8:71]
EVODEX.1-C876 - Reaction Operator C
[H]-[#8]-[#6@@]1(-[H])-[#6](-[H])(-[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])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:50].([H]-[#8:17].[#6@@:21]-[#6@@:19])>>([#8:17]-[#15:50].[#6@:19]-[#6@:21])
EVODEX.1-N1610 - Reaction Operator N
[H]-[#8:7]-[#6:6]-[#6@@:8](-[#6@@:10](-[#6@@:4])(-[#8:11])-[H:48])(-[#8:9])-[H:46].[H]-[#8]-[#6@@]1(-[H])-[#6](-[H])(-[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])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:37](=[#8:38])(-[#8:39])-[#8:40]>>[#6:6](-[#8:7]-[#15:37](=[#8:38])(-[#8:39])-[#8:40])-[#6@@:8](-[#8:9])(-[H:46])-[#6@@:10](-[#6@@:4])(-[#8:11])-[H:48]
EVODEX.1-Em5 - Reaction Operator Em
[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]
EVODEX.1-Nm6 - Reaction Operator Nm
[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]
Source Full Reactions
EVODEX.1-R3868
[H][O:7][C:6]1([H:44])[O:5][C@@:4]([C:3]([S:2][C:1]([H:51])([H:52])[H:53])([H:49])[H:50])([H:42])[C@:10]([O:11][H:47])([H:48])[C@:8]1([O:9][H:45])[H:46].[N:12]([C:13]1:[N:14]:[C:15]([H:54]):[N:16]:[C:17]2:[C:18]:1:[N:19]:[C:20]([H:55]):[N:21]:2[C@@:22]1([H:56])[C:23]([H:57])([H:58])[C@@:24]([O:25][H:59])([H:60])[C@:26]([C:27]([O:28][P:29](=[O:30])([O:31][H:61])[O:32][P:33](=[O:34])([O:35][H:62])[O:36][P:37](=[O:38])([O:39][H:63])[O:40][H:64])([H:65])[H:66])([H:67])[O:41]1)([H:68])[H:69]>>[C:1]([S:2][C:3]([C@@:4]1([H:42])[O:5][C:6]([O:7][P:37](=[O:38])([O:39][H:63])[O:40][H:64])([H:44])[C@@:8]([O:9][H:45])([H:46])[C@@:10]1([O:11][H:47])[H:48])([H:49])[H:50])([H:51])([H:52])[H:53].[H][O:36][P:33]([O:32][P:29]([O:28][C:27]([C@:26]1([H:67])[C@:24]([O:25][H:59])([H:60])[C:23]([H:57])([H:58])[C@@:22]([N:21]2:[C:17]3:[N:16]:[C:15]([H:54]):[N:14]:[C:13]([N:12]([H:68])[H:69]):[C:18]:3:[N:19]:[C:20]:2[H:55])([H:56])[O:41]1)([H:65])[H:66])(=[O:30])[O:31][H:61])(=[O:34])[O:35][H:62]