SMIRKS
[H]O[C@@]1([H])C([H])([H])[C@]([H])(N2:C([H]):N:C3:C(N([H])[H]):N:C([H]):N:C:3:2)O[C@]1([H])C([H])([H])OP(=O)(O[H])O[P:64](=[O:65])([O:66][H:81])[O:67][P:68](=[O:69])([O:70][H:82])[O:71][H:83].[H][O:14][C:13]([C@:12]1([H:95])[O:11][C@@:10]([N:9]2:[C:8]([H:90]):[N:7]:[C:6]3:[C:4](=[O:5]):[N:3]([H:89]):[C:2](=[N:1][H:113]):[N:42]([H:112]):[C:41]:3:2)([H:91])[C@:39]([O:40][H:110])([H:111])[C@:15]1([O:16][P:17](=[O:18])([O:19][H:96])[O:20][C:21]([C@@:22]1([H:97])[O:23][C@:24]([N:25]2:[C:26]([H:98]):[N:27]:[C:28]3:[C:29]([N:30]([H:99])[H:100]):[N:31]:[C:32]([H:101]):[N:33]:[C:34]:2:3)([H:102])[C@@:35]([O:36][H:103])([H:104])[C@@:37]1([O:38][H:105])[H:106])([H:107])[H:108])[H:109])([H:93])[H:94]>>[N:1](=[C:2]1:[N:3]([H:89]):[C:4](=[O:5]):[C:6]2:[N:7]:[C:8]([H:90]):[N:9]([C@@:10]3([H:91])[O:11][C@:12]([C:13]([O:14][P:64](=[O:65])([O:66][H:81])[O:67][P:68](=[O:69])([O:70][H:82])[O:71][H:83])([H:93])[H:94])([H:95])[C@@:15]([O:16][P:17](=[O:18])([O:19][H:96])[O:20][C:21]([C@@:22]4([H:97])[O:23][C@:24]([N:25]5:[C:26]([H:98]):[N:27]:[C:28]6:[C:29]([N:30]([H:99])[H:100]):[N:31]:[C:32]([H:101]):[N:33]:[C:34]:5:6)([H:102])[C@@:35]([O:36][H:103])([H:104])[C@@:37]4([O:38][H:105])[H:106])([H:107])[H:108])([H:109])[C@@:39]3([O:40][H:110])[H:111]):[C:41]:2:[N:42]:1[H:112])[H:113]
Derived Operators
EVODEX.1-F163 - Elemental Balance
| P | -1 |
| O | -6 |
| C | -10 |
| N | -5 |
| H | -14 |
EVODEX.1-M259 - Mass Difference
-331.06832
EVODEX.1-E830 - Reaction Operator E
[#7](-[#6]1:[#7]:[#6](-[H]):[#7]:[#6]2:[#6]:1:[#7]:[#6](-[H]):[#7]:2-[#6@@]1(-[H])-[#6](-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:50](=[#8:51])(-[#8:52])-[#8:53])(-[H])-[H])(-[H])-[#8]-1)(-[H])-[H].[#8:24](-[#6@:23])-[H]>>[#8:24](-[#6@:23])-[#15:50](=[#8:51])(-[#8:52])-[#8:53]
EVODEX.1-C1338 - Reaction Operator C
[H]-[#8]-[#6@@]1(-[H])-[#6](-[H])(-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:64].([H]-[#8:14].[#6@:39]-[#6@:15])>>([#8:14]-[#15:64].[#6@@:15]-[#6@@:39])
EVODEX.1-N1692 - Reaction Operator N
[H]-[#8]-[#6@@]1(-[H])-[#6](-[H])(-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:64](=[#8:65])(-[#8:66])-[#8:67].[H]-[#8:14]-[#6:13]-[#6@:12]-[#6@@:15](-[#6@@:39](-[#6@@:10])(-[#8:40])-[H:111])(-[#8:16])-[H:109]>>[#6:13](-[#6@:12]-[#6@@:15](-[#8:16])(-[H:109])-[#6@@:39](-[#6@@:10])(-[#8:40])-[H:111])-[#8:14]-[#15:64](=[#8:65])(-[#8:66])-[#8:67]
EVODEX.1-Em5 - Reaction Operator Em
[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]
EVODEX.1-Nm6 - Reaction Operator Nm
[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]
Source Full Reactions
EVODEX.1-R4345
[N:43]([C:44]1:[N:45]:[C:46]([H:73]):[N:47]:[C:48]2:[C:49]:1:[N:50]:[C:51]([H:74]):[N:52]:2[C@@:53]1([H:75])[C:54]([H:76])([H:77])[C@@:55]([O:56][H:78])([H:79])[C@:57]([C:58]([O:59][P:60](=[O:61])([O:62][H:80])[O:63][P:64](=[O:65])([O:66][H:81])[O:67][P:68](=[O:69])([O:70][H:82])[O:71][H:83])([H:84])[H:85])([H:86])[O:72]1)([H:87])[H:88].[H][O:14][C:13]([C@:12]1([H:95])[O:11][C@@:10]([N:9]2:[C:8]([H:90]):[N:7]:[C:6]3:[C:4](=[O:5]):[N:3]([H:89]):[C:2](=[N:1][H:113]):[N:42]([H:112]):[C:41]:3:2)([H:91])[C@:39]([O:40][H:110])([H:111])[C@:15]1([O:16][P:17](=[O:18])([O:19][H:96])[O:20][C:21]([C@@:22]1([H:97])[O:23][C@:24]([N:25]2:[C:26]([H:98]):[N:27]:[C:28]3:[C:29]([N:30]([H:99])[H:100]):[N:31]:[C:32]([H:101]):[N:33]:[C:34]:2:3)([H:102])[C@@:35]([O:36][H:103])([H:104])[C@@:37]1([O:38][H:105])[H:106])([H:107])[H:108])[H:109])([H:93])[H:94]>>[H][O:63][P:60]([O:59][C:58]([C@:57]1([H:86])[C@:55]([O:56][H:78])([H:79])[C:54]([H:76])([H:77])[C@@:53]([N:52]2:[C:48]3:[N:47]:[C:46]([H:73]):[N:45]:[C:44]([N:43]([H:87])[H:88]):[C:49]:3:[N:50]:[C:51]:2[H:74])([H:75])[O:72]1)([H:84])[H:85])(=[O:61])[O:62][H:80].[N:1](=[C:2]1:[N:3]([H:89]):[C:4](=[O:5]):[C:6]2:[N:7]:[C:8]([H:90]):[N:9]([C@@:10]3([H:91])[O:11][C@:12]([C:13]([O:14][P:64](=[O:65])([O:66][H:81])[O:67][P:68](=[O:69])([O:70][H:82])[O:71][H:83])([H:93])[H:94])([H:95])[C@@:15]([O:16][P:17](=[O:18])([O:19][H:96])[O:20][C:21]([C@@:22]4([H:97])[O:23][C@:24]([N:25]5:[C:26]([H:98]):[N:27]:[C:28]6:[C:29]([N:30]([H:99])[H:100]):[N:31]:[C:32]([H:101]):[N:33]:[C:34]:5:6)([H:102])[C@@:35]([O:36][H:103])([H:104])[C@@:37]4([O:38][H:105])[H:106])([H:107])[H:108])([H:109])[C@@:39]3([O:40][H:110])[H:111]):[C:41]:2:[N:42]:1[H:112])[H:113]