EVODEX.1-P5131 - Partial Reaction

SMIRKS

[H]N=C(N([H])[H])N([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)[N:16]([C:15]1:[C:14]([H:58]):[C:13]2:[C:12]([H:57]):[C:11]([H:56]):[C:10]([H:55]):[C:9]([S:6]([N:3]([C:2]([C:1]([H:93])([H:94])[H:95])([H:91])[H:92])[C:4]([C:5]([H:50])([H:51])[H:52])([H:53])[H:54])(=[O:7])=[O:8]):[C:48]:2:[C:47]([H:90]):[C:46]:1[H:89])[H:88])N([H])C(=O)[C@@]1([H])N(C(=O)[C@]([H])(N([H])[H])C([H])([H])C2:C([H]):C([H]):C([H]):C([H]):C:2[H])C([H])([H])C([H])([H])C1([H])[H]>>[H][N:16]([C:15]1:[C:14]([H:58]):[C:13]2:[C:12]([H:57]):[C:11]([H:56]):[C:10]([H:55]):[C:9]([S:6]([N:3]([C:2]([C:1]([H:93])([H:94])[H:95])([H:91])[H:92])[C:4]([C:5]([H:50])([H:51])[H:52])([H:53])[H:54])(=[O:7])=[O:8]):[C:48]:2:[C:47]([H:90]):[C:46]:1[H:89])[H:88]

Derived Operators

EVODEX.1-F501 - Elemental Balance

O	-3
C	-20
N	-6
H	-28

EVODEX.1-M474 - Mass Difference

-400.22254

EVODEX.1-E1319 - Reaction Operator E

[#6:13]-[#7:14](-[#6](=[#8])-[#6@](-[#6](-[#6](-[#6](-[#7](-[#6](=[#7]-[H])-[#7](-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6@]1(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7]-1-[#6](=[#8])-[#6@](-[#7](-[H])-[H])(-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])-[H])-[H])-[H])-[H:84]>>[#6:13]-[#7:14](-[H:84])-[H]

EVODEX.1-C638 - Reaction Operator C

[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:14])-[#7](-[H])-[#6](=[#8])-[#6@@]1(-[H])-[#7](-[#6](=[#8])-[#6@](-[H])(-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6]-1(-[H])-[H]>>[H]-[#7:14]

EVODEX.1-N793 - Reaction Operator N

[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:14](-[#6:13])-[H:84])-[#7](-[H])-[#6](=[#8])-[#6@@]1(-[H])-[#7](-[#6](=[#8])-[#6@](-[H])(-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6]-1(-[H])-[H]>>[H]-[#7:14](-[#6:13])-[H:84]

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-R5901

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