EVODEX.1-P7268 - Partial Reaction

SMIRKS

[H][N:1]([C@@:2]([C:3]([C:4]1:[C:5]([H:70]):[N:6]([H:71]):[C:7]2:[C:8]([H:72]):[C:9]([H:73]):[C:10]([H:74]):[C:11]([H:75]):[C:12]:1:2)([H:76])[H:77])([C:13](=[O:14])[O:15][H:78])[H:79])[H:80]>>[H]C1:C([H]):C([H]):C(C([H])([H])[C@@]([H])(C(=O)[N:1]([C@@:2]([C:3]([C:4]2:[C:5]([H:70]):[N:6]([H:71]):[C:7]3:[C:8]([H:72]):[C:9]([H:73]):[C:10]([H:74]):[C:11]([H:75]):[C:12]:2:3)([H:76])[H:77])([C:13](=[O:14])[O:15][H:78])[H:79])[H:80])N([H])[H]):C([H]):C:1[H]

Derived Operators

EVODEX.1-F191 - Elemental Balance

C	9
O	1
N	1
H	9

EVODEX.1-M125 - Mass Difference

147.06847

EVODEX.1-E888 - Reaction Operator E

[#7:1](-[#6@@:2])(-[H:56])-[H]>>[#7:1](-[#6@@:2])(-[#6](-[#6@@](-[#7](-[H])-[H])(-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])-[H])=[#8])-[H:56]

EVODEX.1-C580 - Reaction Operator C

[H]-[#7:1]>>[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:1])-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H]

EVODEX.1-N736 - Reaction Operator N

[H]-[#7:1](-[#6@@:2])-[H:80]>>[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:1](-[#6@@:2])-[H:80])-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H]

EVODEX.1-Em4 - Reaction Operator Em

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

EVODEX.1-Cm5 - Reaction Operator Cm

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

EVODEX.1-Nm4 - Reaction Operator Nm

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

Source Full Reactions

EVODEX.1-R7786

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