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:98])([H:99])[H:100])=[O:3])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H][N:52]([C:53]1:[C:54]([H:101]):[C:55]([H:102]):[C:56]([C:57]([F:58])([F:59])[F:60]):[C:61]([H:103]):[C:62]:1[H:104])[H:105]>>[C:1]([C:2](=[O:3])[N:52]([C:53]1:[C:54]([H:101]):[C:55]([H:102]):[C:56]([C:57]([F:58])([F:59])[F:60]):[C:61]([H:103]):[C:62]:1[H:104])[H:105])([H:98])([H:99])[H:100]
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-E540 - Reaction Operator E
[#6:9]-[#6:10](=[#8:11])-[#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].[#6:65]-[#7:66](-[H:124])-[H]>>[#6:9]-[#6:10](=[#8:11])-[#7:66](-[#6:65])-[H:124]
EVODEX.1-C32 - 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]-[#6:14])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#7:83]>>[#6:14]-[#7:83]
EVODEX.1-N10 - 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]-[#6:14](-[#6:13])=[#8:15])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#7:83](-[#6:82])-[H:189]>>[#6:13]-[#6:14](=[#8:15])-[#7:83](-[#6:82])-[H:189]
EVODEX.1-Em58 - Reaction Operator Em
[#6]-[#16]-[#6:14](-[#6:13])=[#8:15].[H]-[#7:83]-[#6:82]>>[#6:13]-[#6:14](=[#8:15])-[#7:83]-[#6:82]
EVODEX.1-Nm55 - Reaction Operator Nm
[#6]-[#16]-[#6:14](-[#6:13])=[#8:15].[H]-[#7:83]-[#6:82]>>[#6:13]-[#6:14](=[#8:15])-[#7:83]-[#6:82]
Source Full Reactions
EVODEX.1-R2388
[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:63])([C:17]([C:18]([H:64])([H:65])[H:66])([C:19]([H:67])([H:68])[H:69])[C:20]([O:21][P:22](=[O:23])([O:24][H:70])[O:25][P:26](=[O:27])([O:28][H:71])[O:29][C:30]([C@@:31]1([H:72])[O:32][C@:33]([N:34]2:[C:35]([H:73]):[N:36]:[C:37]3:[C:38]([N:39]([H:74])[H:75]):[N:40]:[C:41]([H:76]):[N:42]:[C:43]:2:3)([H:77])[C@@:44]([O:45][H:78])([H:79])[C@@:46]1([O:47][P:48](=[O:49])([O:50][H:80])[O:51][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][N:52]([C:53]1:[C:54]([H:101]):[C:55]([H:102]):[C:56]([C:57]([F:58])([F:59])[F:60]):[C:61]([H:103]):[C:62]:1[H:104])[H:105]>>[C:1]([C:2](=[O:3])[N:52]([C:53]1:[C:54]([H:101]):[C:55]([H:102]):[C:56]([C:57]([F:58])([F:59])[F:60]):[C:61]([H:103]):[C:62]:1[H:104])[H:105])([H:98])([H:99])[H:100].[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:63])([C:17]([C:18]([H:64])([H:65])[H:66])([C:19]([H:67])([H:68])[H:69])[C:20]([O:21][P:22](=[O:23])([O:24][H:70])[O:25][P:26](=[O:27])([O:28][H:71])[O:29][C:30]([C@@:31]1([H:72])[O:32][C@:33]([N:34]2:[C:35]([H:73]):[N:36]:[C:37]3:[C:38]([N:39]([H:74])[H:75]):[N:40]:[C:41]([H:76]):[N:42]:[C:43]:2:3)([H:77])[C@@:44]([O:45][H:78])([H:79])[C@@:46]1([O:47][P:48](=[O:49])([O:50][H:80])[O:51][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]