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:2]([C:1]([H:101])([H:102])[H:103])=[O:3])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H][O:52][N:53]([C:54]1:[C:55]([H:104]):[C:56]([H:105]):[C:57]([C:58]2:[C:59]([H:106]):[C:60]([H:107]):[C:61]([H:108]):[C:62]([H:109]):[C:63]:2[H:110]):[C:64]([H:111]):[C:65]:1[H:112])[H:113]>>[C:1]([C:2](=[O:3])[O:52][N:53]([C:54]1:[C:55]([H:104]):[C:56]([H:105]):[C:57]([C:58]2:[C:59]([H:106]):[C:60]([H:107]):[C:61]([H:108]):[C:62]([H:109]):[C:63]:2[H:110]):[C:64]([H:111]):[C:65]:1[H:112])[H:113])([H:101])([H:102])[H:103]
Derived Operators
EVODEX.1-F49 - Elemental Balance
| P | -3 |
| O | -16 |
| C | -21 |
| S | -1 |
| N | -7 |
| H | -36 |
EVODEX.1-M7 - Mass Difference
-767.1154799999999
EVODEX.1-E544 - Reaction Operator E
[#6:1]-[#6:2](=[#8:3])-[#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].[#7:66]-[#8:67]-[H]>>[#6:1]-[#6:2](=[#8:3])-[#8:67]-[#7:66]
EVODEX.1-C5 - 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]-[#6:49])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8:61]>>[#6:49]-[#8:61]
EVODEX.1-N311 - 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]-[#6:2](-[#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]-[#8:67]-[#7:66]>>[#6:1]-[#6:2](=[#8:3])-[#8:67]-[#7:66]
EVODEX.1-Em429 - Reaction Operator Em
[#6]-[#16]-[#6:2](-[#6:1])=[#8:3].[H]-[#8:67]-[#7:66]>>[#6:1]-[#6:2](=[#8:3])-[#8:67]-[#7:66]
EVODEX.1-Nm385 - Reaction Operator Nm
[#6]-[#16]-[#6:2](-[#6:1])=[#8:3].[H]-[#8:67]-[#7:66]>>[#6:1]-[#6:2](=[#8:3])-[#8:67]-[#7:66]
Source Full Reactions
EVODEX.1-R1984
[C:1]([C:2](=[O:3])[S:4][C:5]([C:6]([N:7]([C:8](=[O:9])[C:10]([C:11]([N:12]([C:13](=[O:14])[C@:15]([O:16][H:66])([C:17]([C:18]([H:67])([H:68])[H:69])([C:19]([H:70])([H:71])[H:72])[C:20]([O:21][P:22](=[O:23])([O:24][H:73])[O:25][P:26](=[O:27])([O:28][H:74])[O:29][C:30]([C@@:31]1([H:75])[O:32][C@:33]([N:34]2:[C:35]([H:76]):[N:36]:[C:37]3:[C:38]([N:39]([H:77])[H:78]):[N:40]:[C:41]([H:79]):[N:42]:[C:43]:2:3)([H:80])[C@@:44]([O:45][H:81])([H:82])[C@@:46]1([O:47][P:48](=[O:49])([O:50][H:83])[O:51][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][O:52][N:53]([C:54]1:[C:55]([H:104]):[C:56]([H:105]):[C:57]([C:58]2:[C:59]([H:106]):[C:60]([H:107]):[C:61]([H:108]):[C:62]([H:109]):[C:63]:2[H:110]):[C:64]([H:111]):[C:65]:1[H:112])[H:113]>>[C:1]([C:2](=[O:3])[O:52][N:53]([C:54]1:[C:55]([H:104]):[C:56]([H:105]):[C:57]([C:58]2:[C:59]([H:106]):[C:60]([H:107]):[C:61]([H:108]):[C:62]([H:109]):[C:63]:2[H:110]):[C:64]([H:111]):[C:65]:1[H:112])[H:113])([H:101])([H:102])[H:103].[H][S:4][C:5]([C:6]([N:7]([C:8](=[O:9])[C:10]([C:11]([N:12]([C:13](=[O:14])[C@:15]([O:16][H:66])([C:17]([C:18]([H:67])([H:68])[H:69])([C:19]([H:70])([H:71])[H:72])[C:20]([O:21][P:22](=[O:23])([O:24][H:73])[O:25][P:26](=[O:27])([O:28][H:74])[O:29][C:30]([C@@:31]1([H:75])[O:32][C@:33]([N:34]2:[C:35]([H:76]):[N:36]:[C:37]3:[C:38]([N:39]([H:77])[H:78]):[N:40]:[C:41]([H:79]):[N:42]:[C:43]:2:3)([H:80])[C@@:44]([O:45][H:81])([H:82])[C@@:46]1([O:47][P:48](=[O:49])([O:50][H:83])[O:51][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]