EVODEX.1-P2611 - Partial Reaction

SMIRKS

[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):N:C3:C(N([H])[H]):N:C([H]):N:C:3:2)O[C@]1([H])C([H])([H])[S+](C([H])([H])[H])[C:3]([C:4]([C@:5]([N:6]([H:45])[H:46])([C:7](=[O:8])[O:9][H:47])[H:48])([H:49])[H:50])([H:51])[H:52].[H][N:28]([C@@:29]([C:30]([C:31]([N:32]([C@:33]([C:34]([C:35]([C:36](=[O:37])[O:38][H:68])([H:69])[H:70])([H:71])[H:72])([C:39](=[O:40])[O:41][H:73])[H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([C:42](=[O:43])[O:44][H:80])[H:81])[H:82]>>[C:3]([C:4]([C@:5]([N:6]([H:45])[H:46])([C:7](=[O:8])[O:9][H:47])[H:48])([H:49])[H:50])([N:28]([C@@:29]([C:30]([C:31]([N:32]([C@:33]([C:34]([C:35]([C:36](=[O:37])[O:38][H:68])([H:69])[H:70])([H:71])[H:72])([C:39](=[O:40])[O:41][H:73])[H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([C:42](=[O:43])[O:44][H:80])[H:81])[H:82])([H:51])[H:52]

Derived Operators

EVODEX.1-F414 - Elemental Balance

O	-3
C	-11
S	-1
N	-5
H	-16

EVODEX.1-M403 - Mass Difference

-298.09758

EVODEX.1-E1222 - Reaction Operator E

[#6](-[#16](-[#6:3](-[#6:4])(-[H:51])-[H:52])-[#6](-[#6@@]1(-[H])-[#8]-[#6@](-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[H])-[H])(-[H])-[H])(-[H])(-[H])-[H].[#7:28](-[#6@@:29])(-[H:82])-[H]>>[#6:3](-[#6:4])(-[#7:28](-[#6@@:29])-[H:82])(-[H:51])-[H:52]

EVODEX.1-C872 - Reaction Operator C

[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#16](-[#6](-[H])(-[H])-[H])-[#6:3].[H]-[#7:28]>>[#6:3]-[#7:28]

EVODEX.1-N1095 - Reaction Operator N

EVODEX.1-Em517 - Reaction Operator Em

[#6]-[#16](-[#6])-[#6:3]-[#6:4].[H]-[#7:28]-[#6:29]>>[#6:3](-[#6:4])-[#7:28]-[#6:29]

EVODEX.1-Cm45 - Reaction Operator Cm

[#16]-[#6:3].[H]-[#7:28]>>[#6:3]-[#7:28]

EVODEX.1-Nm468 - Reaction Operator Nm

[#6]-[#16](-[#6])-[#6:3]-[#6:4].[H]-[#7:28]-[#6:29]>>[#6:3](-[#6:4])-[#7:28]-[#6:29]

Source Full Reactions

EVODEX.1-R3345

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