SMIRKS
[C:1]([N:2]([C@@:3]1([H:68])[C:4]([H:69])([H:70])[C@:5]([N:6]([H:71])[H:72])([H:73])[C@@:7]([O:8][H:74])([H:75])[C@:9]([O:10][C@:11]2([H:76])[O:12][C@@:13]([C:14]([O:15][H:77])([H:78])[H:79])([H:80])[C@@:16]([O:17][H:81])([H:82])[C@:18]3([H:83])[O:19][C@@:20]4([O:21][C@:22]23[H:84])[O:23][C@@:24]([C@:25]([N:26]([H:85])[H:86])([C:27]([O:28][P:29](=[O:30])([O:31][H:87])[O:32][H:88])([H:89])[H:90])[H:91])([H:92])[C@@:33]([O:34][H:93])([H:94])[C@@:35]([O:36][H:95])([H:96])[C@:37]4([O:38][H:97])[H:98])([H:99])[C@@:39]1([O:40][H:100])[H:101])[H:102])([H:103])([H:104])[H:105]>>[H][O:28][C:27]([C@:25]([C@@:24]1([H:92])[O:23][C@:20]2([O:19][C@@:18]3([H:83])[C@:16]([O:17][H:81])([H:82])[C@:13]([C:14]([O:15][H:77])([H:78])[H:79])([H:80])[O:12][C@:11]([O:10][C@:9]4([H:99])[C@:7]([O:8][H:74])([H:75])[C@@:5]([N:6]([H:71])[H:72])([H:73])[C:4]([H:69])([H:70])[C@@:3]([N:2]([C:1]([H:103])([H:104])[H:105])[H:102])([H:68])[C@:39]4([O:40][H:100])[H:101])([H:76])[C@@:22]3([H:84])[O:21]2)[C@@:37]([O:38][H:97])([H:98])[C@:35]([O:36][H:95])([H:96])[C@:33]1([O:34][H:93])[H:94])([N:26]([H:85])[H:86])[H:91])([H:89])[H:90].[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[P:29](=[O:30])([O:31][H:87])[O:32][H:88]
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-E1181 - Reaction Operator E
[#8:14](-[#6@@:2])-[#15:15](=[#8:16])(-[#8:17])-[#8:18]>>[#8:14](-[#6@@:2])-[H].[#15:15](=[#8:16])(-[#8:17])(-[#8:18])-[#8]-[#15](-[#8]-[#15](-[#8]-[#6](-[#6@@]1(-[H])-[#8]-[#6@](-[#7]2:[#6]3:[#7]:[#6](-[H]):[#7]:[#6](-[#7](-[H])-[H]):[#6]:3:[#7]:[#6]:2-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[H])-[H])(-[H])-[H])(=[#8])-[#8]-[H])(=[#8])-[#8]-[H]
EVODEX.1-C1303 - Reaction Operator C
([#8:28]-[#15:29].[#6@:5]-[#6@@:7].[#6@@:13]-[#6@@:16]-[#6@:18]-[#6@:22].[#6@@:20]-[#6@:37]-[#6@@:35]-[#6@@:33].[#6@@:39])>>([H]-[#8:28].[#6@:20]-[#6@@:37]-[#6@:35]-[#6@:33].[#6@@:18](-[#6@:16]-[#6@:13])-[#6@@:22].[#6@:7]-[#6@@:5].[#6@:39]).[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]-[#15:29]
EVODEX.1-N1632 - Reaction Operator N
([#6:4]1-[#6@@:3]-[#6@:39](-[#6@:9]-[#6@:7](-[#6@@:5]-1(-[#7:6])-[H:73])(-[#8:8])-[H:75])(-[#8:40])-[H:101].[#8:12]1-[#6@:11]-[#6@@:22]2(-[#6@@:18](-[#6@:16](-[#6@:13]-1(-[#6:14])-[H:80])(-[#8:17])-[H:82])(-[H:83])-[#8:19]-[#6@@:20]1(-[#8:21]-2)-[#8:23]-[#6@@:24]-[#6@@:33](-[#8:34])(-[H:94])-[#6@@:35](-[#8:36])(-[H:96])-[#6@:37]-1(-[#8:38])-[H:98])-[H:84].[#6:27]-[#8:28]-[#15:29](=[#8:30])(-[#8:31])-[#8:32])>>([H]-[#8:28]-[#6:27].[#8:23]1-[#6@@:24]-[#6@@:33](-[#6@@:35](-[#6@:37](-[#6@@:20]-12-[#8:19]-[#6@@:18]1(-[H:83])-[#6@:16](-[#8:17])(-[H:82])-[#6@:13](-[#6:14])(-[H:80])-[#8:12]-[#6@:11]-[#6@@:22]-1(-[H:84])-[#8:21]-2)(-[#8:38])-[H:98])(-[#8:36])-[H:96])(-[#8:34])-[H:94].[#8:8]-[#6@@:7]1(-[#6@:9]-[#6@@:39](-[#6@@:3]-[#6:4]-[#6@:5]-1(-[#7:6])-[H:73])(-[#8:40])-[H:101])-[H:75]).[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]-[#15:29](=[#8:30])(-[#8:31])-[#8:32]
EVODEX.1-Em63 - Reaction Operator Em
[#6:32]-[#8:33]-[#15:34](=[#8:35])(-[#8:36])-[#8:37]>>[H]-[#8:33]-[#6:32].[#15]-[#8]-[#15:34](=[#8:35])(-[#8:36])-[#8:37]
EVODEX.1-Nm76 - Reaction Operator Nm
[#6:32]-[#8:33]-[#15:34](=[#8:35])(-[#8:36])-[#8:37]>>[H]-[#8:33]-[#6:32].[#15]-[#8]-[#15:34](=[#8:35])(-[#8:36])-[#8:37]
Source Full Reactions
EVODEX.1-R3956
[C:1]([N:2]([C@@:3]1([H:68])[C:4]([H:69])([H:70])[C@:5]([N:6]([H:71])[H:72])([H:73])[C@@:7]([O:8][H:74])([H:75])[C@:9]([O:10][C@:11]2([H:76])[O:12][C@@:13]([C:14]([O:15][H:77])([H:78])[H:79])([H:80])[C@@:16]([O:17][H:81])([H:82])[C@:18]3([H:83])[O:19][C@@:20]4([O:21][C@:22]23[H:84])[O:23][C@@:24]([C@:25]([N:26]([H:85])[H:86])([C:27]([O:28][P:29](=[O:30])([O:31][H:87])[O:32][H:88])([H:89])[H:90])[H:91])([H:92])[C@@:33]([O:34][H:93])([H:94])[C@@:35]([O:36][H:95])([H:96])[C@:37]4([O:38][H:97])[H:98])([H:99])[C@@:39]1([O:40][H:100])[H:101])[H:102])([H:103])([H:104])[H:105].[H][O:62][P:60]([O:59][P:56]([O:55][C:54]([C@@:53]1([H:114])[O:52][C@:51]([N:50]2:[C:46]3:[N:45]:[C:44]([H:106]):[N:43]:[C:42]([N:41]([H:119])[H:120]):[C:47]:3:[N:48]:[C:49]:2[H:107])([H:108])[C@@:66]([O:67][H:117])([H:118])[C@@:64]1([O:65][H:115])[H:116])([H:112])[H:113])(=[O:57])[O:58][H:109])(=[O:61])[O:63][H:111]>>[H][O:28][C:27]([C@:25]([C@@:24]1([H:92])[O:23][C@:20]2([O:19][C@@:18]3([H:83])[C@:16]([O:17][H:81])([H:82])[C@:13]([C:14]([O:15][H:77])([H:78])[H:79])([H:80])[O:12][C@:11]([O:10][C@:9]4([H:99])[C@:7]([O:8][H:74])([H:75])[C@@:5]([N:6]([H:71])[H:72])([H:73])[C:4]([H:69])([H:70])[C@@:3]([N:2]([C:1]([H:103])([H:104])[H:105])[H:102])([H:68])[C@:39]4([O:40][H:100])[H:101])([H:76])[C@@:22]3([H:84])[O:21]2)[C@@:37]([O:38][H:97])([H:98])[C@:35]([O:36][H:95])([H:96])[C@:33]1([O:34][H:93])[H:94])([N:26]([H:85])[H:86])[H:91])([H:89])[H:90].[P:29](=[O:30])([O:31][H:87])([O:32][H:88])[O:62][P:60]([O:59][P:56]([O:55][C:54]([C@@:53]1([H:114])[O:52][C@:51]([N:50]2:[C:46]3:[N:45]:[C:44]([H:106]):[N:43]:[C:42]([N:41]([H:119])[H:120]):[C:47]:3:[N:48]:[C:49]:2[H:107])([H:108])[C@@:66]([O:67][H:117])([H:118])[C@@:64]1([O:65][H:115])[H:116])([H:112])[H:113])(=[O:57])[O:58][H:109])(=[O:61])[O:63][H:111]