SMIRKS
[H]O[C@]1([H])[C@]([H])(OP(=O)(O[H])O[H])[C@@]([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])S[C:49](=[O:50])[C:51]([O:52][C:53]2:[C:54]([H:87]):[C:55]([H:88]):[C:56]([Cl:57]):[C:58]([H:89]):[C:59]:2[Cl:60])([H:90])[H:91])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1>>[H]OC(=O)C([H])([H])N([H])[C:49](=[O:50])[C:51]([O:52][C:53]1:[C:54]([H:87]):[C:55]([H:88]):[C:56]([Cl:57]):[C:58]([H:89]):[C:59]:1[Cl:60])([H:90])[H:91]
Derived Operators
EVODEX.1-F317 - Elemental Balance
| P | -3 |
| O | -14 |
| C | -19 |
| S | -1 |
| N | -6 |
| H | -31 |
EVODEX.1-M329 - Mass Difference
-692.08343
EVODEX.1-E1094 - Reaction Operator E
[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#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]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[H])(-[H])-[H])(-[H])-[H])-[#6@@](-[#8]-[H])(-[#6](=[#8])-[#7](-[#6](-[#6](-[#6](=[#8])-[#7](-[#6](-[#6](-[#16]-[#6:49](=[#8:50])-[#6:51])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])(-[H])-[H]>>[#6:49](=[#8:50])(-[#6:51])-[#7](-[#6](-[#6](=[#8])-[#8]-[H])(-[H])-[H])-[H]
EVODEX.1-C280 - Reaction Operator C
[H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6:5])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6:5]
EVODEX.1-N314 - Reaction Operator N
[H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6:5](-[#6:4])=[#8:6])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6:5](-[#6:4])=[#8:6]
EVODEX.1-Em91 - Reaction Operator Em
[#6]-[#16]-[#6:5](-[#6:4])=[#8:6]>>[#6]-[#7](-[H])-[#6:5](-[#6:4])=[#8:6]
EVODEX.1-Nm57 - Reaction Operator Nm
[#6]-[#16]-[#6:5](-[#6:4])=[#8:6]>>[#6]-[#7](-[H])-[#6:5](-[#6:4])=[#8:6]
Source Full Reactions
EVODEX.1-R2191
[C:1]([C:2]([C:3]([H:66])([H:67])[H:68])([C:4]([O:5][P:6](=[O:7])([O:8][H:69])[O:9][P:10](=[O:11])([O:12][H:70])[O:13][C:14]([C@@:15]1([H:71])[O:16][C@:17]([N:18]2:[C:19]([H:72]):[N:20]:[C:21]3:[C:22]([N:23]([H:73])[H:74]):[N:24]:[C:25]([H:75]):[N:26]:[C:27]:2:3)([H:76])[C@@:28]([O:29][H:77])([H:78])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:79])[O:35][H:80])[H:81])([H:82])[H:83])([H:84])[H:85])[C@@:36]([O:37][H:86])([C:38](=[O:39])[N:40]([C:41]([C:42]([C:43](=[O:44])[N:45]([C:46]([C:47]([S:48][C:49](=[O:50])[C:51]([O:52][C:53]1:[C:54]([H:87]):[C:55]([H:88]):[C:56]([Cl:57]):[C:58]([H:89]):[C:59]:1[Cl:60])([H:90])[H:91])([H:92])[H:93])([H:94])[H:95])[H:96])([H:97])[H:98])([H:99])[H:100])[H:101])[H:102])([H:103])([H:104])[H:105].[H][N:61]([C:62]([C:63](=[O:64])[O:65][H:106])([H:107])[H:108])[H:109]>>[C:49](=[O:50])([C:51]([O:52][C:53]1:[C:54]([H:87]):[C:55]([H:88]):[C:56]([Cl:57]):[C:58]([H:89]):[C:59]:1[Cl:60])([H:90])[H:91])[N:61]([C:62]([C:63](=[O:64])[O:65][H:106])([H:107])[H:108])[H:109].[H][S:48][C:47]([C:46]([N:45]([C:43]([C:42]([C:41]([N:40]([C:38]([C@@:36]([C:2]([C:1]([H:103])([H:104])[H:105])([C:3]([H:66])([H:67])[H:68])[C:4]([O:5][P:6](=[O:7])([O:8][H:69])[O:9][P:10](=[O:11])([O:12][H:70])[O:13][C:14]([C@@:15]1([H:71])[O:16][C@:17]([N:18]2:[C:19]([H:72]):[N:20]:[C:21]3:[C:22]([N:23]([H:73])[H:74]):[N:24]:[C:25]([H:75]):[N:26]:[C:27]:2:3)([H:76])[C@@:28]([O:29][H:77])([H:78])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:79])[O:35][H:80])[H:81])([H:82])[H:83])([H:84])[H:85])([O:37][H:86])[H:102])=[O:39])[H:101])([H:99])[H:100])([H:97])[H:98])=[O:44])[H:96])([H:94])[H:95])([H:92])[H:93]