SMIRKS
[C:1]([C:2](=[O:3])[O:4][C:5]([C:6]([N+:7]([C:8]([H:95])([H:96])[H:97])([C:9]([H:98])([H:99])[H:100])[C:10]([H:101])([H:102])[H:103])([H:104])[H:105])([H:106])[H:107])([H:108])([H:109])[H:110]>>[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:2]([C:1]([H:108])([H:109])[H:110])=[O:3])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H][O:4][C:5]([C:6]([N+:7]([C:8]([H:95])([H:96])[H:97])([C:9]([H:98])([H:99])[H:100])[C:10]([H:101])([H:102])[H:103])([H:104])[H:105])([H:106])[H:107]
Derived Operators
EVODEX.1-F117 - Elemental Balance
| P | 3 |
| O | 16 |
| C | 21 |
| S | 1 |
| N | 7 |
| H | 36 |
EVODEX.1-M20 - Mass Difference
767.1154799999999
EVODEX.1-E739 - Reaction Operator E
[#6:63]-[#6:64](=[#8:65])-[#8:66]-[#6:67]>>[#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]-[#6:64](-[#6:63])=[#8:65])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])(-[H])-[H].[#8:66](-[#6:67])-[H]
EVODEX.1-C111 - Reaction Operator C
[#6:2]-[#8:4]>>[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]-[#6:2])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8:4]
EVODEX.1-N48 - Reaction Operator N
[#6:1]-[#6:2](=[#8:3])-[#8:4]-[#6:5]>>[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]-[#6:2](-[#6:1])=[#8:3])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8:4]-[#6:5]
EVODEX.1-Em432 - Reaction Operator Em
[#6:1]-[#6:2](=[#8:3])-[#8:4]-[#6:5]>>[#6]-[#16]-[#6:2](-[#6:1])=[#8:3].[H]-[#8:4]-[#6:5]
EVODEX.1-Nm126 - Reaction Operator Nm
[#6:1]-[#6:2](=[#8:3])-[#8:4]-[#6:5]>>[#6]-[#16]-[#6:2](-[#6:1])=[#8:3].[H]-[#8:4]-[#6:5]
Source Full Reactions
EVODEX.1-R2511
[H][S:58][C:57]([C:56]([N:55]([C:53]([C:52]([C:51]([N:50]([C:48]([C@@:46]([C:12]([C:11]([H:92])([H:93])[H:94])([C:13]([H:59])([H:60])[H:61])[C:14]([O:15][P:16](=[O:17])([O:18][H:62])[O:19][P:20](=[O:21])([O:22][H:63])[O:23][C:24]([C@@:25]1([H:64])[O:26][C@:27]([N:28]2:[C:29]([H:65]):[N:30]:[C:31]3:[C:32]([N:33]([H:66])[H:67]):[N:34]:[C:35]([H:68]):[N:36]:[C:37]:2:3)([H:69])[C@@:38]([O:39][H:70])([H:71])[C@@:40]1([O:41][P:42](=[O:43])([O:44][H:72])[O:45][H:73])[H:74])([H:75])[H:76])([H:77])[H:78])([O:47][H:79])[H:91])=[O:49])[H:90])([H:88])[H:89])([H:86])[H:87])=[O:54])[H:85])([H:83])[H:84])([H:81])[H:82].[C:1]([C:2](=[O:3])[O:4][C:5]([C:6]([N+:7]([C:8]([H:95])([H:96])[H:97])([C:9]([H:98])([H:99])[H:100])[C:10]([H:101])([H:102])[H:103])([H:104])[H:105])([H:106])[H:107])([H:108])([H:109])[H:110]>>[C:1]([C:2](=[O:3])[S:58][C:57]([C:56]([N:55]([C:53]([C:52]([C:51]([N:50]([C:48]([C@@:46]([C:12]([C:11]([H:92])([H:93])[H:94])([C:13]([H:59])([H:60])[H:61])[C:14]([O:15][P:16](=[O:17])([O:18][H:62])[O:19][P:20](=[O:21])([O:22][H:63])[O:23][C:24]([C@@:25]1([H:64])[O:26][C@:27]([N:28]2:[C:29]([H:65]):[N:30]:[C:31]3:[C:32]([N:33]([H:66])[H:67]):[N:34]:[C:35]([H:68]):[N:36]:[C:37]:2:3)([H:69])[C@@:38]([O:39][H:70])([H:71])[C@@:40]1([O:41][P:42](=[O:43])([O:44][H:72])[O:45][H:73])[H:74])([H:75])[H:76])([H:77])[H:78])([O:47][H:79])[H:91])=[O:49])[H:90])([H:88])[H:89])([H:86])[H:87])=[O:54])[H:85])([H:83])[H:84])([H:81])[H:82])([H:108])([H:109])[H:110].[H][O:4][C:5]([C:6]([N+:7]([C:8]([H:95])([H:96])[H:97])([C:9]([H:98])([H:99])[H:100])[C:10]([H:101])([H:102])[H:103])([H:104])[H:105])([H:106])[H:107]