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:103])([H:104])[H:105])=[O:3])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H][O:67][N:66]([C:65]1:[C:53]([C:52]([H:118])([H:119])[H:120]):[C:54]([H:106]):[C:55]([C:56]2:[C:57]([H:107]):[C:58]([H:108]):[C:59]([H:109]):[C:60]([H:110]):[C:61]:2[C:62]([H:111])([H:112])[H:113]):[C:63]([H:114]):[C:64]:1[H:115])[H:117]>>[C:1]([C:2](=[O:3])[O:67][N:66]([C:65]1:[C:53]([C:52]([H:118])([H:119])[H:120]):[C:54]([H:106]):[C:55]([C:56]2:[C:57]([H:107]):[C:58]([H:108]):[C:59]([H:109]):[C:60]([H:110]):[C:61]:2[C:62]([H:111])([H:112])[H:113]):[C:63]([H:114]):[C:64]:1[H:115])[H:117])([H:103])([H:104])[H:105]
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-R1985
[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:68])([C:17]([C:18]([H:69])([H:70])[H:71])([C:19]([H:72])([H:73])[H:74])[C:20]([O:21][P:22](=[O:23])([O:24][H:75])[O:25][P:26](=[O:27])([O:28][H:76])[O:29][C:30]([C@@:31]1([H:77])[O:32][C@:33]([N:34]2:[C:35]([H:78]):[N:36]:[C:37]3:[C:38]([N:39]([H:79])[H:80]):[N:40]:[C:41]([H:81]):[N:42]:[C:43]:2:3)([H:82])[C@@:44]([O:45][H:83])([H:84])[C@@:46]1([O:47][P:48](=[O:49])([O:50][H:85])[O:51][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:104])[H:105].[H][O:67][N:66]([C:65]1:[C:53]([C:52]([H:118])([H:119])[H:120]):[C:54]([H:106]):[C:55]([C:56]2:[C:57]([H:107]):[C:58]([H:108]):[C:59]([H:109]):[C:60]([H:110]):[C:61]:2[C:62]([H:111])([H:112])[H:113]):[C:63]([H:114]):[C:64]:1[H:115])[H:117]>>[C:1]([C:2](=[O:3])[O:67][N:66]([C:65]1:[C:53]([C:52]([H:118])([H:119])[H:120]):[C:54]([H:106]):[C:55]([C:56]2:[C:57]([H:107]):[C:58]([H:108]):[C:59]([H:109]):[C:60]([H:110]):[C:61]:2[C:62]([H:111])([H:112])[H:113]):[C:63]([H:114]):[C:64]:1[H:115])[H:117])([H:103])([H:104])[H:105].[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:68])([C:17]([C:18]([H:69])([H:70])[H:71])([C:19]([H:72])([H:73])[H:74])[C:20]([O:21][P:22](=[O:23])([O:24][H:75])[O:25][P:26](=[O:27])([O:28][H:76])[O:29][C:30]([C@@:31]1([H:77])[O:32][C@:33]([N:34]2:[C:35]([H:78]):[N:36]:[C:37]3:[C:38]([N:39]([H:79])[H:80]):[N:40]:[C:41]([H:81]):[N:42]:[C:43]:2:3)([H:82])[C@@:44]([O:45][H:83])([H:84])[C@@:46]1([O:47][P:48](=[O:49])([O:50][H:85])[O:51][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]