SMIRKS
[H]O[C:14]([C:13]([C:12]([C@:11]([N:10]([C:8]([C:7]1:[C:6]([H:76]):[C:5]([H:75]):[C:4]([N:3]([C:2]([C:1]([H:93])([H:94])[H:95])([C:22]2:[C:23]([H:88]):[N:24]:[C:25]3:[N:26]([H:89]):[C:27](=[N:28][H:90]):[N:29]([H:91]):[C:30](=[O:31]):[C:32]:3:[N:33]:2)[H:92])[H:87]):[C:21]([H:86]):[C:20]:1[H:85])=[O:9])[H:84])([C:17](=[O:18])[O:19][H:82])[H:83])([H:80])[H:81])([H:78])[H:79])=[O:15].[H][N:34]([C@@:35]([C:36]([C:37]([C:38](=[O:39])[O:40][H:96])([H:97])[H:98])([H:99])[H:100])([C:41](=[O:42])[O:43][H:101])[H:102])[H:103].[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:66][P:67](=[O:68])([O:69][H:110])[O:70][H:111]>>[C:1]([C:2]([N:3]([C:4]1:[C:5]([H:75]):[C:6]([H:76]):[C:7]([C:8](=[O:9])[N:10]([C@@:11]([C:12]([C:13]([C:14](=[O:15])[N:34]([C@@:35]([C:36]([C:37]([C:38](=[O:39])[O:40][H:96])([H:97])[H:98])([H:99])[H:100])([C:41](=[O:42])[O:43][H:101])[H:102])[H:103])([H:78])[H:79])([H:80])[H:81])([C:17](=[O:18])[O:19][H:82])[H:83])[H:84]):[C:20]([H:85]):[C:21]:1[H:86])[H:87])([C:22]1:[C:23]([H:88]):[N:24]:[C:25]2:[N:26]([H:89]):[C:27](=[N:28][H:90]):[N:29]([H:91]):[C:30](=[O:31]):[C:32]:2:[N:33]:1)[H:92])([H:93])([H:94])[H:95].[H][O:66][P:67](=[O:68])([O:69][H:110])[O:70][H:111]
Derived Operators
EVODEX.1-F125 - Elemental Balance
| P | -2 |
| O | -10 |
| C | -10 |
| N | -5 |
| H | -15 |
EVODEX.1-M11 - Mass Difference
-427.02955
EVODEX.1-E760 - Reaction Operator E
[#6:2]-[#6:3](=[#8:4])-[#8]-[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])-[#8:42]-[#15:43])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H].[#7:6](-[#6@:7])(-[H:84])-[H]>>[#6:2]-[#6:3](=[#8:4])-[#7:6](-[#6@:7])-[H:84].[#8:42](-[#15:43])-[H]
EVODEX.1-C1152 - Reaction Operator C
([H]-[#8]-[#6:14].[#6@:11]).[H]-[#7:34].[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])-[#8:66]>>([#6:14]-[#7:34].[#6@@:11]).[H]-[#8:66]
EVODEX.1-N1428 - Reaction Operator N
[H]-[#8]-[#6:14](-[#6:13]-[#6:12]-[#6@:11](-[#7:10])(-[#6:17])-[H:83])=[#8:15].[H]-[#7:34](-[#6@@:35])-[H:103].[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])-[#8:66]-[#15:67]>>[#7:10]-[#6@@:11](-[#6:12]-[#6:13]-[#6:14](=[#8:15])-[#7:34](-[#6@@:35])-[H:103])(-[#6:17])-[H:83].[H]-[#8:66]-[#15:67]
EVODEX.1-Em40 - Reaction Operator Em
[H]-[#8]-[#6:46](-[#6:44])=[#8:47].[H]-[#7:49]-[#6:50].[#8]-[#15](=[#8])(-[#8])-[#8:81]-[#15:78]>>[#6:44]-[#6:46](=[#8:47])-[#7:49]-[#6:50].[H]-[#8:81]-[#15:78]
EVODEX.1-Cm59 - Reaction Operator Cm
[#8]-[#6:46].[H]-[#7:49].[#15]-[#8:81]>>[#6:46]-[#7:49].[H]-[#8:81]
EVODEX.1-Nm45 - Reaction Operator Nm
[H]-[#8]-[#6:46](-[#6:44])=[#8:47].[H]-[#7:49]-[#6:50].[#8]-[#15](=[#8])(-[#8])-[#8:81]-[#15:78]>>[#6:44]-[#6:46](=[#8:47])-[#7:49]-[#6:50].[H]-[#8:81]-[#15:78]
Source Full Reactions
EVODEX.1-R7647
[C:1]([C:2]([N:3]([C:4]1:[C:5]([H:75]):[C:6]([H:76]):[C:7]([C:8](=[O:9])[N:10]([C@@:11]([C:12]([C:13]([C:14](=[O:15])[O:16][H:77])([H:78])[H:79])([H:80])[H:81])([C:17](=[O:18])[O:19][H:82])[H:83])[H:84]):[C:20]([H:85]):[C:21]:1[H:86])[H:87])([C:22]1:[C:23]([H:88]):[N:24]:[C:25]2:[N:26]([H:89]):[C:27](=[N:28][H:90]):[N:29]([H:91]):[C:30](=[O:31]):[C:32]:2:[N:33]:1)[H:92])([H:93])([H:94])[H:95].[H][N:34]([C@@:35]([C:36]([C:37]([C:38](=[O:39])[O:40][H:96])([H:97])[H:98])([H:99])[H:100])([C:41](=[O:42])[O:43][H:101])[H:102])[H:103].[N:44]([C:45]1:[N:46]:[C:47]([H:105]):[N:48]:[C:49]2:[C:50]:1:[N:51]:[C:52]([H:106]):[N:53]:2[C@:54]1([H:107])[O:55][C@@:56]([C:57]([O:58][P:59](=[O:60])([O:61][H:108])[O:62][P:63](=[O:64])([O:65][H:109])[O:66][P:67](=[O:68])([O:69][H:110])[O:70][H:111])([H:112])[H:113])([H:114])[C@:71]([O:72][H:115])([H:116])[C@:73]1([O:74][H:117])[H:118])([H:119])[H:120]>>[C:1]([C:2]([N:3]([C:4]1:[C:5]([H:75]):[C:6]([H:76]):[C:7]([C:8](=[O:9])[N:10]([C@@:11]([C:12]([C:13]([C:14](=[O:15])[N:34]([C@@:35]([C:36]([C:37]([C:38](=[O:39])[O:40][H:96])([H:97])[H:98])([H:99])[H:100])([C:41](=[O:42])[O:43][H:101])[H:102])[H:103])([H:78])[H:79])([H:80])[H:81])([C:17](=[O:18])[O:19][H:82])[H:83])[H:84]):[C:20]([H:85]):[C:21]:1[H:86])[H:87])([C:22]1:[C:23]([H:88]):[N:24]:[C:25]2:[N:26]([H:89]):[C:27](=[N:28][H:90]):[N:29]([H:91]):[C:30](=[O:31]):[C:32]:2:[N:33]:1)[H:92])([H:93])([H:94])[H:95].[O:16]([P:63]([O:62][P:59]([O:58][C:57]([C@@:56]1([H:114])[O:55][C@:54]([N:53]2:[C:49]3:[N:48]:[C:47]([H:105]):[N:46]:[C:45]([N:44]([H:119])[H:120]):[C:50]:3:[N:51]:[C:52]:2[H:106])([H:107])[C@@:73]([O:74][H:117])([H:118])[C@@:71]1([O:72][H:115])[H:116])([H:112])[H:113])(=[O:60])[O:61][H:108])(=[O:64])[O:65][H:109])[H:77].[H][O:66][P:67](=[O:68])([O:69][H:110])[O:70][H:111]