EVODEX.1-P4642 - Partial Reaction

SMIRKS

[H]N([H])[C@]([H])(C(=O)[N:20]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:85])([H:86])[H:87])([H:83])[H:84])([H:81])[H:82])([C:29](=[O:30])[N:31]([C@@:32]([C:33]([C:34]([C:35]([N:36]([C:37](=[N:38][H:67])[N:39]([H:68])[H:69])[H:70])([H:71])[H:72])([H:73])[H:74])([H:75])[H:76])([C:40](=[O:41])[O:42][H:77])[H:78])[H:79])[H:80])[H:66])=[O:8])([C:10]([C:11]1:[C:12]([H:44]):[N:13]([H:45]):[C:14]2:[C:15]([H:46]):[C:16]([H:47]):[C:17]([H:48]):[C:18]([H:49]):[C:19]:1:2)([H:50])[H:51])[H:65])[H:64])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]>>[H][N:20]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:85])([H:86])[H:87])([H:83])[H:84])([H:81])[H:82])([C:29](=[O:30])[N:31]([C@@:32]([C:33]([C:34]([C:35]([N:36]([C:37](=[N:38][H:67])[N:39]([H:68])[H:69])[H:70])([H:71])[H:72])([H:73])[H:74])([H:75])[H:76])([C:40](=[O:41])[O:42][H:77])[H:78])[H:79])[H:80])[H:66])=[O:8])([C:10]([C:11]1:[C:12]([H:44]):[N:13]([H:45]):[C:14]2:[C:15]([H:46]):[C:16]([H:47]):[C:17]([H:48]):[C:18]([H:49]):[C:19]:1:2)([H:50])[H:51])[H:65])[H:64]

Derived Operators

EVODEX.1-F252 - Elemental Balance

O	-1
C	-6
N	-1
H	-11

EVODEX.1-M83 - Mass Difference

-113.08413

EVODEX.1-E978 - Reaction Operator E

[#7:42](-[#6@@:41])(-[#6](=[#8])-[#6@@](-[#7](-[H])-[H])(-[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[H])(-[H])-[H])-[H])-[H:109]>>[#7:42](-[#6@@:41])(-[H:109])-[H]

EVODEX.1-C552 - Reaction Operator C

[H]-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:9])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]>>[H]-[#7:9]

EVODEX.1-N704 - Reaction Operator N

[H]-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:9](-[#6@@:10])-[H:56])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]>>[H]-[#7:9](-[#6@@:10])-[H:56]

EVODEX.1-Em1 - Reaction Operator Em

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

EVODEX.1-Cm1 - Reaction Operator Cm

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

EVODEX.1-Nm1 - Reaction Operator Nm

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

Source Full Reactions

EVODEX.1-R5464

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