EVODEX Logo

EVODEX.1-P7525

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:82])[C@:6]([O:7][P:8](=[O:9])([O:10][H:83])[O:11][P:12](=[O:13])([O:14][H:84])[O:15][C:16]([C@@:17]2([H:85])[O:18][C@:19]([N:20]3[C:21]([H:86])([H:87])[C:22]([H:88])([H:89])[C:23](=[O:24])[N:25]([H:90])[C:26]3=[O:27])([H:91])[C@@:28]([O:29][H:92])([H:93])[C@@:30]2([O:31][H:94])[H:95])([H:96])[H:97])([H:98])[O:32][C@@:33]([C:34]([O:35][H:99])([H:100])[H:101])([H:102])[C@:36]([O:37][H:103])([H:104])[C@@:38]1([O:39][C@:40]([C:41]([H:105])([H:106])[H:107])([C:42](=[O:43])[O:44][H:108])[H:109])[H:110])[H:111])([H:112])([H:113])[H:114]>>[H]OC(=O)[C@@]([H])(N([H])[C:42]([C@:40]([O:39][C@:38]1([H:110])[C@:5]([N:4]([C:2]([C:1]([H:112])([H:113])[H:114])=[O:3])[H:111])([H:82])[C@:6]([O:7][P:8](=[O:9])([O:10][H:83])[O:11][P:12](=[O:13])([O:14][H:84])[O:15][C:16]([C@@:17]2([H:85])[O:18][C@:19]([N:20]3[C:21]([H:86])([H:87])[C:22]([H:88])([H:89])[C:23](=[O:24])[N:25]([H:90])[C:26]3=[O:27])([H:91])[C@@:28]([O:29][H:92])([H:93])[C@@:30]2([O:31][H:94])[H:95])([H:96])[H:97])([H:98])[O:32][C@@:33]([C:34]([O:35][H:99])([H:100])[H:101])([H:102])[C@:36]1([O:37][H:103])[H:104])([C:41]([H:105])([H:106])[H:107])[H:109])=[O:43])C([H])([H])[H].[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:44][H:108]

Derived Operators

EVODEX.1-F547 - Elemental Balance

P2
O11
C13
N6
H20

EVODEX.1-M517 - Mass Difference

498.0667

EVODEX.1-E1368 - Reaction Operator E

Reaction Operator E SMIRKS

[#6:42](-[#6@:40])(=[#8:43])-[#8:44]-[H:108]>>[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6@@](-[#6](-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].[#8:44](-[#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])-[H:108]

EVODEX.1-C1496 - Reaction Operator C

Reaction Operator C SMIRKS

([#6:42]-[#8:44].[#6@@:5]-[#6@@:38])>>([H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:42])-[#6](-[H])(-[H])-[H].[#6@:38]-[#6@:5]).[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])-[#8:44]

EVODEX.1-N1913 - Reaction Operator N

Reaction Operator N SMIRKS

[#7:4]-[#6@@:5](-[H:82])(-[#6@:6])-[#6@:38](-[#6@:36])(-[#8:39]-[#6@:40]-[#6:42](=[#8:43])-[#8:44]-[H:108])-[H:110]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:42](-[#6@:40]-[#8:39]-[#6@:38](-[H:110])(-[#6@:5](-[#7:4])(-[H:82])-[#6@:6])-[#6@:36])=[#8:43])-[#6](-[H])(-[H])-[H].[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])-[#8:44]-[H:108]

EVODEX.1-Em21 - Reaction Operator Em

Reaction Operator Em SMIRKS

[#6:40]-[#6:42](=[#8:43])-[#8:44]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8]-[#15](=[#8])(-[#8])-[#8:44]

EVODEX.1-Cm35 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[#6:42]-[#8:44]>>[#7]-[#6:42].[#15]-[#8:44]

EVODEX.1-Nm21 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[#6:40]-[#6:42](=[#8:43])-[#8:44]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8]-[#15](=[#8])(-[#8])-[#8:44]

Source Full Reactions

EVODEX.1-R7912

Full Reaction Rendering

[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:82])[C@:6]([O:7][P:8](=[O:9])([O:10][H:83])[O:11][P:12](=[O:13])([O:14][H:84])[O:15][C:16]([C@@:17]2([H:85])[O:18][C@:19]([N:20]3[C:21]([H:86])([H:87])[C:22]([H:88])([H:89])[C:23](=[O:24])[N:25]([H:90])[C:26]3=[O:27])([H:91])[C@@:28]([O:29][H:92])([H:93])[C@@:30]2([O:31][H:94])[H:95])([H:96])[H:97])([H:98])[O:32][C@@:33]([C:34]([O:35][H:99])([H:100])[H:101])([H:102])[C@:36]([O:37][H:103])([H:104])[C@@:38]1([O:39][C@:40]([C:41]([H:105])([H:106])[H:107])([C:42](=[O:43])[O:44][H:108])[H:109])[H:110])[H:111])([H:112])([H:113])[H:114].[H][N:47]([C@@:46]([C:45]([H:119])([H:120])[H:121])([C:48](=[O:49])[O:50][H:117])[H:118])[H:115].[N:51]([C:52]1:[N:53]:[C:54]([H:122]):[N:55]:[C:56]2:[C:57]:1:[N:58]:[C:59]([H:123]):[N:60]:2[C@:61]1([H:124])[O:62][C@@:63]([C:64]([O:65][P:66](=[O:67])([O:68][H:125])[O:69][P:70](=[O:71])([O:72][H:126])[O:73][P:74](=[O:75])([O:76][H:127])[O:77][H:128])([H:129])[H:130])([H:131])[C@:78]([O:79][H:132])([H:133])[C@:80]1([O:81][H:134])[H:135])([H:136])[H:137]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:82])[C@:6]([O:7][P:8](=[O:9])([O:10][H:83])[O:11][P:12](=[O:13])([O:14][H:84])[O:15][C:16]([C@@:17]2([H:85])[O:18][C@:19]([N:20]3[C:21]([H:86])([H:87])[C:22]([H:88])([H:89])[C:23](=[O:24])[N:25]([H:90])[C:26]3=[O:27])([H:91])[C@@:28]([O:29][H:92])([H:93])[C@@:30]2([O:31][H:94])[H:95])([H:96])[H:97])([H:98])[O:32][C@@:33]([C:34]([O:35][H:99])([H:100])[H:101])([H:102])[C@:36]([O:37][H:103])([H:104])[C@@:38]1([O:39][C@:40]([C:41]([H:105])([H:106])[H:107])([C:42](=[O:43])[N:47]([C@@:46]([C:45]([H:119])([H:120])[H:121])([C:48](=[O:49])[O:50][H:117])[H:118])[H:115])[H:109])[H:110])[H:111])([H:112])([H:113])[H:114].[O:44]([P:70]([O:69][P:66]([O:65][C:64]([C@@:63]1([H:131])[O:62][C@:61]([N:60]2:[C:56]3:[N:55]:[C:54]([H:122]):[N:53]:[C:52]([N:51]([H:136])[H:137]):[C:57]:3:[N:58]:[C:59]:2[H:123])([H:124])[C@@:80]([O:81][H:134])([H:135])[C@@:78]1([O:79][H:132])[H:133])([H:129])[H:130])(=[O:67])[O:68][H:125])(=[O:71])[O:72][H:126])[H:108].[H][O:73][P:74](=[O:75])([O:76][H:127])[O:77][H:128]