EVODEX.1-P1293 - Partial Reaction

SMIRKS

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

Derived Operators

EVODEX.1-F1 - Elemental Balance

EVODEX.1-M91 - Mass Difference

1.00783

EVODEX.1-E1 - Reaction Operator E

[#6:1](-[#8:2]-[#6:3])(-[H:48])(-[H:49])-[H:50].[#6:28](-[#6@@:27]-[#6@:37](-[#8:38])(-[H:66])-[#6@:39](-[#6@:25])(-[#8:40])-[H:68])-[#16:29]-[#6:30]>>[#6:1](-[#16:29](-[#6:28]-[#6@@:27]-[#6@:37](-[#6@:39](-[#6@:25])(-[#8:40])-[H:68])(-[#8:38])-[H:66])-[#6:30])(-[H:48])(-[H:49])-[H:50].[#8:2](-[#6:3])-[H]

EVODEX.1-C256 - Reaction Operator C

[#6:1]-[#8:2].([#16:29].[#6@:37]-[#6@:39])>>([#6:1]-[#16:29].[#6@@:39]-[#6@@:37]).[H]-[#8:2]

EVODEX.1-N275 - Reaction Operator N

EVODEX.1-Em400 - Reaction Operator Em

[#6:1]-[#8:2]-[#6:3].[#6:28]-[#16:29]-[#6:30]>>[#6:1]-[#16:29](-[#6:28])-[#6:30].[H]-[#8:2]-[#6:3]

EVODEX.1-Cm25 - Reaction Operator Cm

[H]-[#16:48].[#8:67]-[#6:68]>>[#16:48]-[#6:68].[H]-[#8:67]

EVODEX.1-Nm360 - Reaction Operator Nm

[#6:1]-[#8:2]-[#6:3].[#6:28]-[#16:29]-[#6:30]>>[#6:1]-[#16:29](-[#6:28])-[#6:30].[H]-[#8:2]-[#6:3]

Source Full Reactions

EVODEX.1-R1676

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