SMIRKS
[N:1](=[C:2]1[N:3]([H:89])[C:4]2=[N:5][C:6]([H:90])([H:91])[C:7]([C:8]([N:9]([C:10]3:[C:11]([H:92]):[C:12]([H:93]):[C:13]([C:14](=[O:15])[N:16]([C@@:17]([C:18]([C:19]([C:20](=[O:21])[N:22]([C@@:23]([C:24]([C:25]([C:26](=[O:27])[O:28][H:94])([H:95])[H:96])([H:97])[H:98])([C:29](=[O:30])[O:31][H:99])[H:100])[H:101])([H:102])[H:103])([H:104])[H:105])([C:32](=[O:33])[O:34][H:106])[H:107])[H:108]):[C:35]([H:109]):[C:36]:3[H:110])[H:111])([H:112])[H:113])=[N:37][C:38]2=[C:39]([N:40]([H:114])[H:115])[N:41]1[H:116])[H:117].[H][O:71][P:70](=[O:69])([O:72][H:119])[O:73][H:120]>>[H][N:22]([C@@:23]([C:24]([C:25]([C:26](=[O:27])[O:28][H:94])([H:95])[H:96])([H:97])[H:98])([C:29](=[O:30])[O:31][H:99])[H:100])[H:101].[H]O[C@@]1([H])[C@@]([H])(O[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])OP(=O)(O[H])[O:71][P:70](=[O:69])([O:72][H:119])[O:73][H:120].[H]O[C:20]([C:19]([C:18]([C@:17]([N:16]([C:14]([C:13]1:[C:12]([H:93]):[C:11]([H:92]):[C:10]([N:9]([C:8]([C:7]2=[N:37][C:38]3=[C:39]([N:40]([H:114])[H:115])[N:41]([H:116])[C:2](=[N:1][H:117])[N:3]([H:89])[C:4]3=[N:5][C:6]2([H:90])[H:91])([H:112])[H:113])[H:111]):[C:36]([H:110]):[C:35]:1[H:109])=[O:15])[H:108])([C:32](=[O:33])[O:34][H:106])[H:107])([H:104])[H:105])([H:102])[H:103])=[O:21]
Derived Operators
EVODEX.1-F385 - Elemental Balance
| P | 2 |
| O | 10 |
| C | 10 |
| N | 5 |
| H | 15 |
EVODEX.1-M27 - Mass Difference
427.02955
EVODEX.1-E1184 - Reaction Operator E
[#6:2]-[#6:3](=[#8:4])-[#7:5](-[#6@:6])-[H:78].[#15:47]-[#8:48]-[H]>>[#7](-[#6]1:[#7]:[#6](-[H]):[#7]:[#6]2:[#6]:1:[#7]:[#6](-[H]):[#7]:2-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:48]-[#15:47])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H].[#6:2]-[#6:3](=[#8:4])-[#8]-[H].[#7:5](-[#6@:6])(-[H:78])-[H]
EVODEX.1-C1472 - Reaction Operator C
([#6:20]-[#7:22].[#6@@:17]).[H]-[#8:71]>>[H]-[#7:22].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[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](=[#8])(-[#8]-[H])-[#8:71].([H]-[#8]-[#6:20].[#6@:17])
EVODEX.1-N1884 - Reaction Operator N
[#7:16]-[#6@@:17](-[#6:18]-[#6:19]-[#6:20](=[#8:21])-[#7:22](-[#6@@:23])-[H:101])(-[#6:32])-[H:107].[H]-[#8:71]-[#15:70]>>[H]-[#7:22](-[#6@@:23])-[H:101].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[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](=[#8])(-[#8]-[H])-[#8:71]-[#15:70].[H]-[#8]-[#6:20](-[#6:19]-[#6:18]-[#6@:17](-[#7:16])(-[#6:32])-[H:107])=[#8:21]
EVODEX.1-Em800 - Reaction Operator Em
[#6:2]-[#6:3](=[#8:4])-[#7:5]-[#6:6].[H]-[#8:48]-[#15:47]>>[#8]-[#15](=[#8])(-[#8])-[#8:48]-[#15:47].[H]-[#8]-[#6:3](-[#6:2])=[#8:4].[H]-[#7:5]-[#6:6]
EVODEX.1-Cm319 - Reaction Operator Cm
[#6:3]-[#7:5].[H]-[#8:48]>>[#15]-[#8:48].[#8]-[#6:3].[H]-[#7:5]
EVODEX.1-Nm716 - Reaction Operator Nm
[#6:2]-[#6:3](=[#8:4])-[#7:5]-[#6:6].[H]-[#8:48]-[#15:47]>>[#8]-[#15](=[#8])(-[#8])-[#8:48]-[#15:47].[H]-[#8]-[#6:3](-[#6:2])=[#8:4].[H]-[#7:5]-[#6:6]
Source Full Reactions
EVODEX.1-R7642
[N:42]([C:43]1:[N:44]:[C:45]([H:74]):[N:46]:[C:47]2:[C:48]:1:[N:49]:[C:50]([H:75]):[N:51]:2[C@:52]1([H:76])[O:53][C@@:54]([C:55]([O:56][P:57](=[O:58])([O:59][H:77])[O:60][P:61](=[O:62])([O:63][H:78])[O:64][H:79])([H:80])[H:81])([H:82])[C@:65]([O:66][H:83])([H:84])[C@:67]1([O:68][H:85])[H:86])([H:87])[H:88].[N:1](=[C:2]1[N:3]([H:89])[C:4]2=[N:5][C:6]([H:90])([H:91])[C:7]([C:8]([N:9]([C:10]3:[C:11]([H:92]):[C:12]([H:93]):[C:13]([C:14](=[O:15])[N:16]([C@@:17]([C:18]([C:19]([C:20](=[O:21])[N:22]([C@@:23]([C:24]([C:25]([C:26](=[O:27])[O:28][H:94])([H:95])[H:96])([H:97])[H:98])([C:29](=[O:30])[O:31][H:99])[H:100])[H:101])([H:102])[H:103])([H:104])[H:105])([C:32](=[O:33])[O:34][H:106])[H:107])[H:108]):[C:35]([H:109]):[C:36]:3[H:110])[H:111])([H:112])[H:113])=[N:37][C:38]2=[C:39]([N:40]([H:114])[H:115])[N:41]1[H:116])[H:117].[H][O:71][P:70](=[O:69])([O:72][H:119])[O:73][H:120]>>[H][N:22]([C@@:23]([C:24]([C:25]([C:26](=[O:27])[O:28][H:94])([H:95])[H:96])([H:97])[H:98])([C:29](=[O:30])[O:31][H:99])[H:100])[H:101].[N:42]([C:43]1:[N:44]:[C:45]([H:74]):[N:46]:[C:47]2:[C:48]:1:[N:49]:[C:50]([H:75]):[N:51]:2[C@:52]1([H:76])[O:53][C@@:54]([C:55]([O:56][P:57](=[O:58])([O:59][H:77])[O:60][P:61](=[O:62])([O:64][H:79])[O:71][P:70](=[O:69])([O:72][H:119])[O:73][H:120])([H:80])[H:81])([H:82])[C@:65]([O:66][H:83])([H:84])[C@:67]1([O:68][H:85])[H:86])([H:87])[H:88].[N:1](=[C:2]1[N:3]([H:89])[C:4]2=[N:5][C:6]([H:90])([H:91])[C:7]([C:8]([N:9]([C:10]3:[C:11]([H:92]):[C:12]([H:93]):[C:13]([C:14](=[O:15])[N:16]([C@@:17]([C:18]([C:19]([C:20](=[O:21])[O:63][H:78])([H:102])[H:103])([H:104])[H:105])([C:32](=[O:33])[O:34][H:106])[H:107])[H:108]):[C:35]([H:109]):[C:36]:3[H:110])[H:111])([H:112])[H:113])=[N:37][C:38]2=[C:39]([N:40]([H:114])[H:115])[N:41]1[H:116])[H:117]