EVODEX Logo

EVODEX.1-P1426

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H][N:55]([C:56]1:[C:57]([H:102]):[C:58]([H:103]):[C:59]([Cl:60]):[C:61]([Cl:62]):[C:63]:1[H:104])[H:105]>>[H]OC(=O)C([H])([H])C(=O)[N:55]([C:56]1:[C:57]([H:102]):[C:58]([H:103]):[C:59]([Cl:60]):[C:61]([Cl:62]):[C:63]:1[H:104])[H:105]

Derived Operators

EVODEX.1-F40 - Elemental Balance

C3
O3
H2

EVODEX.1-M99 - Mass Difference

86.00036

EVODEX.1-E515 - Reaction Operator E

Reaction Operator E SMIRKS

[#7:55](-[#6:56])(-[H:160])-[H]>>[#6](=[#8])(-[#6](-[#6](=[#8])-[#8]-[H])(-[H])-[H])-[#7:55](-[#6:56])-[H:160]

EVODEX.1-C276 - Reaction Operator C

Reaction Operator C SMIRKS

[H]-[#7:55]>>[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](=[#8])-[#7:55]

EVODEX.1-N308 - Reaction Operator N

Reaction Operator N SMIRKS

[H]-[#7:55](-[#6:56])-[H:160]>>[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](=[#8])-[#7:55](-[#6:56])-[H:160]

EVODEX.1-Em4 - Reaction Operator Em

Reaction Operator Em SMIRKS

[H]-[#7:6]-[#6:7]>>[#6]-[#6](=[#8])-[#7:6]-[#6:7]

EVODEX.1-Cm5 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[H]-[#7:6]>>[#6]-[#7:6]

EVODEX.1-Nm4 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[H]-[#7:6]-[#6:7]>>[#6]-[#6](=[#8])-[#7:6]-[#6:7]

Source Full Reactions

EVODEX.1-R1951

Full Reaction Rendering

[C:1]([C:2]([C:3]([H:64])([H:65])[H:66])([C:4]([O:5][P:6](=[O:7])([O:8][H:67])[O:9][P:10](=[O:11])([O:12][H:68])[O:13][C:14]([C@@:15]1([H:69])[O:16][C@:17]([N:18]2:[C:19]([H:70]):[N:20]:[C:21]3:[C:22]([N:23]([H:71])[H:72]):[N:24]:[C:25]([H:73]):[N:26]:[C:27]:2:3)([H:74])[C@@:28]([O:29][H:75])([H:76])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:77])[O:35][H:78])[H:79])([H:80])[H:81])([H:82])[H:83])[C@@:36]([O:37][H:84])([C:38](=[O:39])[N:40]([C:41]([C:42]([C:43](=[O:44])[N:45]([C:46]([C:47]([S:48][C:49](=[O:50])[C:51]([C:52](=[O:53])[O:54][H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:92])([H:93])[H:94])([H:95])[H:96])[H:97])[H:98])([H:99])([H:100])[H:101].[H][N:55]([C:56]1:[C:57]([H:102]):[C:58]([H:103]):[C:59]([Cl:60]):[C:61]([Cl:62]):[C:63]:1[H:104])[H:105]>>[C:49](=[O:50])([C:51]([C:52](=[O:53])[O:54][H:85])([H:86])[H:87])[N:55]([C:56]1:[C:57]([H:102]):[C:58]([H:103]):[C:59]([Cl:60]):[C:61]([Cl:62]):[C:63]:1[H:104])[H:105].[H][S:48][C:47]([C:46]([N:45]([C:43]([C:42]([C:41]([N:40]([C:38]([C@@:36]([C:2]([C:1]([H:99])([H:100])[H:101])([C:3]([H:64])([H:65])[H:66])[C:4]([O:5][P:6](=[O:7])([O:8][H:67])[O:9][P:10](=[O:11])([O:12][H:68])[O:13][C:14]([C@@:15]1([H:69])[O:16][C@:17]([N:18]2:[C:19]([H:70]):[N:20]:[C:21]3:[C:22]([N:23]([H:71])[H:72]):[N:24]:[C:25]([H:73]):[N:26]:[C:27]:2:3)([H:74])[C@@:28]([O:29][H:75])([H:76])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:77])[O:35][H:78])[H:79])([H:80])[H:81])([H:82])[H:83])([O:37][H:84])[H:98])=[O:39])[H:97])([H:95])[H:96])([H:93])[H:94])=[O:44])[H:92])([H:90])[H:91])([H:88])[H:89]