EVODEX Logo

EVODEX.1-P3771

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H][O:12][C:11]1:[C:10]([H:52]):[C:9]2:[N:8]:[C:7]([C:6]3:[C:5]([H:51]):[C:4]([H:50]):[C:3]([N:2]([C:1]([H:59])([H:60])[H:61])[H:58]):[C:18]([H:57]):[C:17]:3[H:56]):[S:16]:[C:15]:2:[C:14]([H:55]):[C:13]:1[H:54].[H]O[C@]1([H])[C@]([H])(OP(=O)(O[H])O[H])[C@@]([H])(C([H])([H])OP(=O)(O[H])O[S:38](=[O:39])(=[O:40])[O:41][H:66])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1>>[C:1]([N:2]([C:3]1:[C:4]([H:50]):[C:5]([H:51]):[C:6]([C:7]2:[N:8]:[C:9]3:[C:10]([H:52]):[C:11]([O:12][S:38](=[O:39])(=[O:40])[O:41][H:66]):[C:13]([H:54]):[C:14]([H:55]):[C:15]:3:[S:16]:2):[C:17]([H:56]):[C:18]:1[H:57])[H:58])([H:59])([H:60])[H:61]

Derived Operators

EVODEX.1-F125 - Elemental Balance

P-2
O-10
C-10
N-5
H-15

EVODEX.1-M11 - Mass Difference

-427.02955

EVODEX.1-E755 - Reaction Operator E

Reaction Operator E SMIRKS

[#7](-[#6]1:[#7]:[#6](-[H]):[#7]:[#6]2:[#6]:1:[#7]:[#6](-[H]):[#7]:2-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#16:37](=[#8:38])(=[#8:39])-[#8:40])(-[H])-[H])(-[H])-[#6@](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H].[#6:7]-[#8:8]-[H]>>[#6:7]-[#8:8]-[#16:37](=[#8:38])(=[#8:39])-[#8:40]

EVODEX.1-C893 - Reaction Operator C

Reaction Operator C SMIRKS

[H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#16:20])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8:32]>>[#16:20]-[#8:32]

EVODEX.1-N1115 - Reaction Operator N

Reaction Operator N SMIRKS

[H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#16:20](=[#8:21])(=[#8:22])-[#8:23])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8:32]-[#6:33]>>[#16:20](=[#8:21])(=[#8:22])(-[#8:23])-[#8:32]-[#6:33]

EVODEX.1-Em571 - Reaction Operator Em

Reaction Operator Em SMIRKS

[#15]-[#8]-[#16:20](=[#8:21])(=[#8:22])-[#8:23].[H]-[#8:32]-[#6:33]>>[#16:20](=[#8:21])(=[#8:22])(-[#8:23])-[#8:32]-[#6:33]

EVODEX.1-Cm116 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[#8]-[#16:20].[H]-[#8:32]>>[#16:20]-[#8:32]

EVODEX.1-Nm517 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[#15]-[#8]-[#16:20](=[#8:21])(=[#8:22])-[#8:23].[H]-[#8:32]-[#6:33]>>[#16:20](=[#8:21])(=[#8:22])(-[#8:23])-[#8:32]-[#6:33]

Source Full Reactions

EVODEX.1-R4631

Full Reaction Rendering

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