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:4]([C:2]([C:1]([H:98])([H:99])[H:100])([C:3]([H:59])([H:60])[H:61])[H:97])=[O:5])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1>>[H]OP(=O)(O[H])O[C:4]([C:2]([C:1]([H:98])([H:99])[H:100])([C:3]([H:59])([H:60])[H:61])[H:97])=[O:5]
Derived Operators
EVODEX.1-F341 - Elemental Balance
| P | -2 |
| O | -12 |
| C | -21 |
| S | -1 |
| N | -7 |
| H | -33 |
EVODEX.1-M148 - Mass Difference
-669.1385899999999
EVODEX.1-E1128 - Reaction Operator E
[#6:5]-[#6:6](=[#8:7])-[#16]-[#6](-[#6](-[#7](-[#6](=[#8])-[#6](-[#6](-[#7](-[#6](=[#8])-[#6@](-[#8]-[H])(-[#6](-[#6](-[H])(-[H])-[H])(-[#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])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H]>>[#6:5]-[#6:6](=[#8:7])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H]
EVODEX.1-C308 - 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]-[#6:6])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6:6]
EVODEX.1-N354 - 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]-[#6:6](-[#6:5])=[#8:7])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6:6](-[#6:5])=[#8:7]
EVODEX.1-Em448 - Reaction Operator Em
[#6]-[#16]-[#6:6](-[#6:5])=[#8:7]>>[#15]-[#8]-[#6:6](-[#6:5])=[#8:7]
EVODEX.1-Nm401 - Reaction Operator Nm
[#6]-[#16]-[#6:6](-[#6:5])=[#8:7]>>[#15]-[#8]-[#6:6](-[#6:5])=[#8:7]
Source Full Reactions
EVODEX.1-R2180
[C:1]([C:2]([C:3]([H:59])([H:60])[H:61])([C:4](=[O:5])[S:6][C:7]([C:8]([N:9]([C:10](=[O:11])[C:12]([C:13]([N:14]([C:15](=[O:16])[C@:17]([O:18][H:62])([C:19]([C:20]([H:63])([H:64])[H:65])([C:21]([H:66])([H:67])[H:68])[C:22]([O:23][P:24](=[O:25])([O:26][H:69])[O:27][P:28](=[O:29])([O:30][H:70])[O:31][C:32]([C@@:33]1([H:71])[O:34][C@:35]([N:36]2:[C:37]([H:72]):[N:38]:[C:39]3:[C:40]([N:41]([H:73])[H:74]):[N:42]:[C:43]([H:75]):[N:44]:[C:45]:2:3)([H:76])[C@@:46]([O:47][H:77])([H:78])[C@@:48]1([O:49][P:50](=[O:51])([O:52][H:79])[O:53][H:80])[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][O:56][P:55](=[O:54])([O:57][H:102])[O:58][H:103]>>[C:1]([C:2]([C:3]([H:59])([H:60])[H:61])([C:4](=[O:5])[O:56][P:55](=[O:54])([O:57][H:102])[O:58][H:103])[H:97])([H:98])([H:99])[H:100].[H][S:6][C:7]([C:8]([N:9]([C:10](=[O:11])[C:12]([C:13]([N:14]([C:15](=[O:16])[C@:17]([O:18][H:62])([C:19]([C:20]([H:63])([H:64])[H:65])([C:21]([H:66])([H:67])[H:68])[C:22]([O:23][P:24](=[O:25])([O:26][H:69])[O:27][P:28](=[O:29])([O:30][H:70])[O:31][C:32]([C@@:33]1([H:71])[O:34][C@:35]([N:36]2:[C:37]([H:72]):[N:38]:[C:39]3:[C:40]([N:41]([H:73])[H:74]):[N:42]:[C:43]([H:75]):[N:44]:[C:45]:2:3)([H:76])[C@@:46]([O:47][H:77])([H:78])[C@@:48]1([O:49][P:50](=[O:51])([O:52][H:79])[O:53][H:80])[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]