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:99])([H:100])[H:101])=[O:3])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H]OC(=O)[C@:59]([C:58]([C:57]([C:56]([N:55]([C:53](=[N:52][H:115])[N:54]([H:102])[H:103])[H:114])([H:112])[H:113])([H:110])[H:111])([H:108])[H:109])([N:60]([H:104])[H:105])[H:107]>>[C:1]([C:2](=[O:3])[C@:59]([C:58]([C:57]([C:56]([N:55]([C:53](=[N:52][H:115])[N:54]([H:102])[H:103])[H:114])([H:112])[H:113])([H:110])[H:111])([H:108])[H:109])([N:60]([H:104])[H:105])[H:107])([H:99])([H:100])[H:101]
Derived Operators
EVODEX.1-F345 - Elemental Balance
| P | -3 |
| O | -18 |
| C | -22 |
| S | -1 |
| N | -7 |
| H | -36 |
EVODEX.1-M351 - Mass Difference
-811.10528
EVODEX.1-E1134 - Reaction Operator E
[#6:11]-[#6:12](=[#8:13])-[#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].[#7:62]-[#6@@:63](-[#6:64])(-[#6](=[#8])-[#8]-[H])-[H:131]>>[#6:11]-[#6:12](=[#8:13])-[#6:63](-[#7:62])(-[#6:64])-[H:131]
EVODEX.1-C325 - 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]-[#6:20])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8]-[#6](=[#8])-[#6@@:71]>>[#6:20]-[#6:71]
EVODEX.1-N378 - 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]-[#6:20](-[#6:19])=[#8:21])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8]-[#6](=[#8])-[#6@@:71](-[#7:70])(-[#6:72])-[H:155]>>[#6:19]-[#6:20](=[#8:21])-[#6:71](-[#7:70])(-[#6:72])-[H:155]
EVODEX.1-Em460 - Reaction Operator Em
[#6]-[#16]-[#6:20](-[#6:19])=[#8:21].[#8]-[#6](=[#8])-[#6:71](-[#7:70])-[#6:72]>>[#6:19]-[#6:20](=[#8:21])-[#6:71](-[#7:70])-[#6:72]
EVODEX.1-Nm413 - Reaction Operator Nm
[#6]-[#16]-[#6:20](-[#6:19])=[#8:21].[#8]-[#6](=[#8])-[#6:71](-[#7:70])-[#6:72]>>[#6:19]-[#6:20](=[#8:21])-[#6:71](-[#7:70])-[#6:72]
Source Full Reactions
EVODEX.1-R2360
[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:64])([C:17]([C:18]([H:65])([H:66])[H:67])([C:19]([H:68])([H:69])[H:70])[C:20]([O:21][P:22](=[O:23])([O:24][H:71])[O:25][P:26](=[O:27])([O:28][H:72])[O:29][C:30]([C@@:31]1([H:73])[O:32][C@:33]([N:34]2:[C:35]([H:74]):[N:36]:[C:37]3:[C:38]([N:39]([H:75])[H:76]):[N:40]:[C:41]([H:77]):[N:42]:[C:43]:2:3)([H:78])[C@@:44]([O:45][H:79])([H:80])[C@@:46]1([O:47][P:48](=[O:49])([O:50][H:81])[O:51][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:101].[H][O:63][C:61]([C@:59]([C:58]([C:57]([C:56]([N:55]([C:53](=[N:52][H:115])[N:54]([H:102])[H:103])[H:114])([H:112])[H:113])([H:110])[H:111])([H:108])[H:109])([N:60]([H:104])[H:105])[H:107])=[O:62]>>[C:61](=[O:62])=[O:63].[C:1]([C:2](=[O:3])[C@:59]([C:58]([C:57]([C:56]([N:55]([C:53](=[N:52][H:115])[N:54]([H:102])[H:103])[H:114])([H:112])[H:113])([H:110])[H:111])([H:108])[H:109])([N:60]([H:104])[H:105])[H:107])([H:99])([H:100])[H:101].[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:64])([C:17]([C:18]([H:65])([H:66])[H:67])([C:19]([H:68])([H:69])[H:70])[C:20]([O:21][P:22](=[O:23])([O:24][H:71])[O:25][P:26](=[O:27])([O:28][H:72])[O:29][C:30]([C@@:31]1([H:73])[O:32][C@:33]([N:34]2:[C:35]([H:74]):[N:36]:[C:37]3:[C:38]([N:39]([H:75])[H:76]):[N:40]:[C:41]([H:77]):[N:42]:[C:43]:2:3)([H:78])[C@@:44]([O:45][H:79])([H:80])[C@@:46]1([O:47][P:48](=[O:49])([O:50][H:81])[O:51][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]