EVODEX.1-P4617 - 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:12]([C@@:13]([C:14]([C:15]1:[C:16]([H:49]):[C:17]([H:50]):[C:18]([O:19][H:51]):[C:20]([H:52]):[C:21]:1[H:53])([H:54])[H:55])([C:22](=[O:23])[N:24]([C:25]([C:26](=[O:27])[N:28]([C:29]([C:30](=[O:31])[N:32]([C@@:33]([C:34]([C:35]1:[C:36]([H:56]):[C:37]([H:57]):[C:38]([H:58]):[C:39]([H:59]):[C:40]:1[H:60])([H:61])[H:62])([C:41](=[O:42])[O:43][H:63])[H:64])[H:65])([H:66])[H:67])[H:68])([H:69])[H:70])[H:71])[H:72])[H:73])N([H])[H]>>[H][N:12]([C@@:13]([C:14]([C:15]1:[C:16]([H:49]):[C:17]([H:50]):[C:18]([O:19][H:51]):[C:20]([H:52]):[C:21]:1[H:53])([H:54])[H:55])([C:22](=[O:23])[N:24]([C:25]([C:26](=[O:27])[N:28]([C:29]([C:30](=[O:31])[N:32]([C@@:33]([C:34]([C:35]1:[C:36]([H:56]):[C:37]([H:57]):[C:38]([H:58]):[C:39]([H:59]):[C:40]:1[H:60])([H:61])[H:62])([C:41](=[O:42])[O:43][H:63])[H:64])[H:65])([H:66])[H:67])[H:68])([H:69])[H:70])[H:71])[H:72])[H:73]

Derived Operators

EVODEX.1-F468 - Elemental Balance

O	-1
C	-6
N	-4
H	-12

EVODEX.1-M80 - Mass Difference

-156.10126

EVODEX.1-E1279 - Reaction Operator E

[#7](=[#6](-[#7](-[H])-[H])-[#7](-[#6](-[#6](-[#6](-[#6@](-[#7](-[H])-[H])(-[#6](=[#8])-[#7:12](-[#6@@:13])-[H:65])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H]>>[#7:12](-[#6@@:13])(-[H:65])-[H]

EVODEX.1-C132 - Reaction Operator C

[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:12])-[#7](-[H])-[H]>>[H]-[#7:12]

EVODEX.1-N693 - Reaction Operator N

[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:20](-[#6@:12])-[H:61])-[#7](-[H])-[H]>>[H]-[#7:20](-[#6@:12])-[H:61]

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-R5441

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