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:5]([C:4]([C:2]([C:1]([H:101])([H:102])[H:103])([C:3]([H:60])([H:61])[H:62])[H:100])([H:98])[H:99])=[O:6])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:5]([C:4]([C:2]([C:1]([H:101])([H:102])[H:103])([C:3]([H:60])([H:61])[H:62])[H:100])([H:98])[H:99])=[O:6]
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-R1996
[C:1]([C:2]([C:3]([H:60])([H:61])[H:62])([C:4]([C:5](=[O:6])[S:7][C:8]([C:9]([N:10]([C:11](=[O:12])[C:13]([C:14]([N:15]([C:16](=[O:17])[C@:18]([O:19][H:63])([C:20]([C:21]([H:64])([H:65])[H:66])([C:22]([H:67])([H:68])[H:69])[C:23]([O:24][P:25](=[O:26])([O:27][H:70])[O:28][P:29](=[O:30])([O:31][H:71])[O:32][C:33]([C@@:34]1([H:72])[O:35][C@:36]([N:37]2:[C:38]([H:73]):[N:39]:[C:40]3:[C:41]([N:42]([H:74])[H:75]):[N:43]:[C:44]([H:76]):[N:45]:[C:46]:2:3)([H:77])[C@@:47]([O:48][H:78])([H:79])[C@@:49]1([O:50][P:51](=[O:52])([O:53][H:80])[O:54][H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:87])[H:88])([H:89])[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][N:55]([C:56]([C:57](=[O:58])[O:59][H:104])([H:105])[H:106])[H:107]>>[C:1]([C:2]([C:3]([H:60])([H:61])[H:62])([C:4]([C:5](=[O:6])[N:55]([C:56]([C:57](=[O:58])[O:59][H:104])([H:105])[H:106])[H:107])([H:98])[H:99])[H:100])([H:101])([H:102])[H:103].[H][S:7][C:8]([C:9]([N:10]([C:11](=[O:12])[C:13]([C:14]([N:15]([C:16](=[O:17])[C@:18]([O:19][H:63])([C:20]([C:21]([H:64])([H:65])[H:66])([C:22]([H:67])([H:68])[H:69])[C:23]([O:24][P:25](=[O:26])([O:27][H:70])[O:28][P:29](=[O:30])([O:31][H:71])[O:32][C:33]([C@@:34]1([H:72])[O:35][C@:36]([N:37]2:[C:38]([H:73]):[N:39]:[C:40]3:[C:41]([N:42]([H:74])[H:75]):[N:43]:[C:44]([H:76]):[N:45]:[C:46]:2:3)([H:77])[C@@:47]([O:48][H:78])([H:79])[C@@:49]1([O:50][P:51](=[O:52])([O:53][H:80])[O:54][H:81])[H:82])([H:83])[H:84])([H:85])[H:86])[H:87])[H:88])([H:89])[H:90])([H:91])[H:92])[H:93])([H:94])[H:95])([H:96])[H:97]