SMIRKS
[C:1](=[C:2]([C:3]([H:62])([H:63])[H:64])[C:4]([C:5](=[O:6])[O:7][H:65])([H:66])[H:67])([H:68])[H:69]>>[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:68])[H:69])[C:3]([H:62])([H:63])[H:64])([H:66])[H:67])=[O:6])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H]C([H])([H])C(=O)C([H])([H])C(=O)[O:7][H:65]
Derived Operators
EVODEX.1-F298 - Elemental Balance
| P | 3 |
| O | 18 |
| C | 25 |
| S | 1 |
| N | 7 |
| H | 40 |
EVODEX.1-M321 - Mass Difference
851.1366
EVODEX.1-E1066 - Reaction Operator E
[#6:57]-[#6:59](=[#8:60])-[#8:61]-[H:103]>>[#6](-[#6](=[#8])-[#6](-[#6](=[#8])-[#8:61]-[H:103])(-[H])-[H])(-[H])(-[H])-[H].[#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])-[#6:59](-[#6:57])=[#8:60]
EVODEX.1-C489 - Reaction Operator C
[#6:56]-[#8:57]>>[H]-[#6](-[H])(-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#6](=[#8])-[#8:57].[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]-[#6:56])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2
EVODEX.1-N599 - Reaction Operator N
[#8:55]=[#6:56](-[#8:57]-[H:102])-[#6:58]>>[H]-[#6](-[H])(-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#6](=[#8])-[#8:57]-[H:102].[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]-[#6:56](=[#8:55])-[#6:58])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2
EVODEX.1-Em114 - Reaction Operator Em
[#8:55]=[#6:56](-[#8:57])-[#6:58]>>[#6]-[#6](=[#8])-[#8:57].[#6]-[#16]-[#6:56](=[#8:55])-[#6:58]
EVODEX.1-Nm146 - Reaction Operator Nm
[#8:55]=[#6:56](-[#8:57])-[#6:58]>>[#6]-[#6](=[#8])-[#8:57].[#6]-[#16]-[#6:56](=[#8:55])-[#6:58]
Source Full Reactions
EVODEX.1-R4701
[C:1](=[C:2]([C:3]([H:62])([H:63])[H:64])[C:4]([C:5](=[O:6])[O:7][H:65])([H:66])[H:67])([H:68])[H:69].[C:8]([C:9](=[O:10])[C:11]([C:12](=[O:13])[S:14][C:15]([C:16]([N:17]([C:18](=[O:19])[C:20]([C:21]([N:22]([C:23](=[O:24])[C@:25]([O:26][H:70])([C:27]([C:28]([H:71])([H:72])[H:73])([C:29]([H:74])([H:75])[H:76])[C:30]([O:31][P:32](=[O:33])([O:34][H:77])[O:35][P:36](=[O:37])([O:38][H:78])[O:39][C:40]([C@@:41]1([H:79])[O:42][C@:43]([N:44]2:[C:45]([H:80]):[N:46]:[C:47]3:[C:48]([N:49]([H:81])[H:82]):[N:50]:[C:51]([H:83]):[N:52]:[C:53]:2:3)([H:84])[C@@:54]([O:55][H:85])([H:86])[C@@:56]1([O:57][P:58](=[O:59])([O:60][H:87])[O:61][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:104])([H:105])[H:106])([H:107])([H:108])[H:109]>>[C:1](=[C:2]([C:3]([H:62])([H:63])[H:64])[C:4]([C:5](=[O:6])[S:14][C:15]([C:16]([N:17]([C:18](=[O:19])[C:20]([C:21]([N:22]([C:23](=[O:24])[C@:25]([O:26][H:70])([C:27]([C:28]([H:71])([H:72])[H:73])([C:29]([H:74])([H:75])[H:76])[C:30]([O:31][P:32](=[O:33])([O:34][H:77])[O:35][P:36](=[O:37])([O:38][H:78])[O:39][C:40]([C@@:41]1([H:79])[O:42][C@:43]([N:44]2:[C:45]([H:80]):[N:46]:[C:47]3:[C:48]([N:49]([H:81])[H:82]):[N:50]:[C:51]([H:83]):[N:52]:[C:53]:2:3)([H:84])[C@@:54]([O:55][H:85])([H:86])[C@@:56]1([O:57][P:58](=[O:59])([O:60][H:87])[O:61][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:104])([H:66])[H:67])([H:68])[H:69].[O:7]([C:12]([C:11]([C:9]([C:8]([H:107])([H:108])[H:109])=[O:10])([H:105])[H:106])=[O:13])[H:65]