SMIRKS
[H][O:8][C:7]([C@@:6]1([H:50])[O:5][C:3]([O:4][H:45])([H:46])[C@:2]([N:1]([H:55])[H:56])([H:44])[C@:11]([O:12][H:53])([H:54])[C@@:9]1([O:10][H:51])[H:52])([H:48])[H:49].[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):N:C3:C(=O):N([H]):C([H]):N:C:3:2)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[P:36](=[O:37])([O:38][H:63])[O:39][H:64]>>[N:1]([C@:2]1([H:44])[C:3]([O:4][H:45])([H:46])[O:5][C@@:6]([C:7]([O:8][P:36](=[O:37])([O:38][H:63])[O:39][H:64])([H:48])[H:49])([H:50])[C@:9]([O:10][H:51])([H:52])[C@@:11]1([O:12][H:53])[H:54])([H:55])[H:56]
Derived Operators
EVODEX.1-F284 - Elemental Balance
| P | -2 |
| O | -11 |
| C | -10 |
| N | -4 |
| H | -14 |
EVODEX.1-M313 - Mass Difference
-428.01352
EVODEX.1-E1041 - Reaction Operator E
[#8:3](-[#6@@:2])-[H].[#8]=[#6]1:[#7](-[H]):[#6](-[H]):[#7]:[#6]2:[#6]:1:[#7]:[#6](-[H]):[#7]:2-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:38](=[#8:39])(-[#8:40])-[#8:41])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H]>>[#8:3](-[#6@@:2])-[#15:38](=[#8:39])(-[#8:40])-[#8:41]
EVODEX.1-C1086 - Reaction Operator C
([H]-[#8:8].[#6@:11]-[#6@@:9]).[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](=[#8]):[#7](-[H]):[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:36]>>([#8:8]-[#15:36].[#6@:9]-[#6@@:11])
EVODEX.1-N1335 - Reaction Operator N
[H]-[#8:8]-[#6:7]-[#6@@:6]-[#6@:9](-[#6@@:11](-[#6@:2])(-[#8:12])-[H:54])(-[#8:10])-[H:52].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](=[#8]):[#7](-[H]):[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:36](=[#8:37])(-[#8:38])-[#8:39]>>[#6:7](-[#6@@:6]-[#6@:9](-[#8:10])(-[H:52])-[#6@@:11](-[#6@:2])(-[#8:12])-[H:54])-[#8:8]-[#15:36](=[#8:37])(-[#8:38])-[#8:39]
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-R4106
[H][O:8][C:7]([C@@:6]1([H:50])[O:5][C:3]([O:4][H:45])([H:46])[C@:2]([N:1]([H:55])[H:56])([H:44])[C@:11]([O:12][H:53])([H:54])[C@@:9]1([O:10][H:51])[H:52])([H:48])[H:49].[O:13]=[C:14]1:[N:15]([H:57]):[C:16]([H:58]):[N:17]:[C:18]2:[C:19]:1:[N:20]:[C:21]([H:59]):[N:22]:2[C@:23]1([H:60])[O:24][C@@:25]([C:26]([O:27][P:28](=[O:29])([O:30][H:61])[O:31][P:32](=[O:33])([O:34][H:62])[O:35][P:36](=[O:37])([O:38][H:63])[O:39][H:64])([H:65])[H:66])([H:67])[C@:40]([O:41][H:68])([H:69])[C@:42]1([O:43][H:70])[H:71]>>[N:1]([C@:2]1([H:44])[C:3]([O:4][H:45])([H:46])[O:5][C@@:6]([C:7]([O:8][P:36](=[O:37])([O:38][H:63])[O:39][H:64])([H:48])[H:49])([H:50])[C@:9]([O:10][H:51])([H:52])[C@@:11]1([O:12][H:53])[H:54])([H:55])[H:56].[H][O:35][P:32]([O:31][P:28]([O:27][C:26]([C@@:25]1([H:67])[O:24][C@:23]([N:22]2:[C:18]3:[N:17]:[C:16]([H:58]):[N:15]([H:57]):[C:14](=[O:13]):[C:19]:3:[N:20]:[C:21]:2[H:59])([H:60])[C@@:42]([O:43][H:70])([H:71])[C@@:40]1([O:41][H:68])[H:69])([H:65])[H:66])(=[O:29])[O:30][H:61])(=[O:33])[O:34][H:62]