EVODEX.1-P1243 - Partial Reaction

SMIRKS

[C:1]([O:2][C:3]1:[C:4]([H:52]):[C:5]2:[C:6](:[C:7]([H:53]):[C:8]:1[O:9][H:54])[C@:10]1([H:55])[C:11]([H:56])([H:57])[C:12]3:[C:13]([H:58]):[C:14]([H:59]):[C:15]([O:16][C:17]([H:60])([H:61])[H:62]):[C:18]([O:19][C:20]([H:63])([H:64])[H:65]):[C:21]:3[C:22]([H:66])([H:67])[N:23]1[C:24]([H:68])([H:69])[C:25]2([H:70])[H:71])([H:72])([H:73])[H:74].[N:26]([C:27]1:[N:28]:[C:29]([H:75]):[N:30]:[C:31]2:[C:32]:1:[N:33]:[C:34]([H:76]):[N:35]:2[C@:36]1([H:77])[O:37][C@@:38]([C:39]([S:40][C:41]([C:42]([C@:43]([N:44]([H:78])[H:79])([C:45](=[O:46])[O:47][H:80])[H:81])([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[C@:48]([O:49][H:89])([H:90])[C@:50]1([O:51][H:91])[H:92])([H:93])[H:94]>>[H][O:19][C:18]1:[C:15]([O:16][C:17]([H:60])([H:61])[H:62]):[C:14]([H:59]):[C:13]([H:58]):[C:12]2:[C:21]:1[C:22]([H:66])([H:67])[N:23]1[C@:10]([H:55])([C:6]3:[C:5](:[C:4]([H:52]):[C:3]([O:2][C:1]([H:72])([H:73])[H:74]):[C:8]([O:9][H:54]):[C:7]:3[H:53])[C:25]([H:70])([H:71])[C:24]1([H:68])[H:69])[C:11]2([H:56])[H:57].[C:20]([S+:40]([C:39]([C@@:38]1([H:88])[O:37][C@:36]([N:35]2:[C:31]3:[N:30]:[C:29]([H:75]):[N:28]:[C:27]([N:26]([H:93])[H:94]):[C:32]:3:[N:33]:[C:34]:2[H:76])([H:77])[C@@:50]([O:51][H:91])([H:92])[C@@:48]1([O:49][H:89])[H:90])([H:86])[H:87])[C:41]([C:42]([C@:43]([N:44]([H:78])[H:79])([C:45](=[O:46])[O:47][H:80])[H:81])([H:82])[H:83])([H:84])[H:85])([H:63])([H:64])[H:65]

Derived Operators

EVODEX.1-F1 - Elemental Balance

EVODEX.1-M91 - Mass Difference

1.00783

EVODEX.1-E1 - Reaction Operator E

[#6:1](-[#8:2]-[#6:3])(-[H:48])(-[H:49])-[H:50].[#6:28](-[#6@@:27]-[#6@:37](-[#8:38])(-[H:66])-[#6@:39](-[#6@:25])(-[#8:40])-[H:68])-[#16:29]-[#6:30]>>[#6:1](-[#16:29](-[#6:28]-[#6@@:27]-[#6@:37](-[#6@:39](-[#6@:25])(-[#8:40])-[H:68])(-[#8:38])-[H:66])-[#6:30])(-[H:48])(-[H:49])-[H:50].[#8:2](-[#6:3])-[H]

EVODEX.1-C256 - Reaction Operator C

[#6:1]-[#8:2].([#16:29].[#6@:37]-[#6@:39])>>([#6:1]-[#16:29].[#6@@:39]-[#6@@:37]).[H]-[#8:2]

EVODEX.1-N275 - Reaction Operator N

EVODEX.1-Em400 - Reaction Operator Em

[#6:1]-[#8:2]-[#6:3].[#6:28]-[#16:29]-[#6:30]>>[#6:1]-[#16:29](-[#6:28])-[#6:30].[H]-[#8:2]-[#6:3]

EVODEX.1-Cm25 - Reaction Operator Cm

[H]-[#16:48].[#8:67]-[#6:68]>>[#16:48]-[#6:68].[H]-[#8:67]

EVODEX.1-Nm360 - Reaction Operator Nm

[#6:1]-[#8:2]-[#6:3].[#6:28]-[#16:29]-[#6:30]>>[#6:1]-[#16:29](-[#6:28])-[#6:30].[H]-[#8:2]-[#6:3]

Source Full Reactions

EVODEX.1-R1275

[C:1]([O:2][C:3]1:[C:4]([H:52]):[C:5]2:[C:6](:[C:7]([H:53]):[C:8]:1[O:9][H:54])[C@:10]1([H:55])[C:11]([H:56])([H:57])[C:12]3:[C:13]([H:58]):[C:14]([H:59]):[C:15]([O:16][C:17]([H:60])([H:61])[H:62]):[C:18]([O:19][C:20]([H:63])([H:64])[H:65]):[C:21]:3[C:22]([H:66])([H:67])[N:23]1[C:24]([H:68])([H:69])[C:25]2([H:70])[H:71])([H:72])([H:73])[H:74].[HH].[N:26]([C:27]1:[N:28]:[C:29]([H:75]):[N:30]:[C:31]2:[C:32]:1:[N:33]:[C:34]([H:76]):[N:35]:2[C@:36]1([H:77])[O:37][C@@:38]([C:39]([S:40][C:41]([C:42]([C@:43]([N:44]([H:78])[H:79])([C:45](=[O:46])[O:47][H:80])[H:81])([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[C@:48]([O:49][H:89])([H:90])[C@:50]1([O:51][H:91])[H:92])([H:93])[H:94]>>[H][O:19][C:18]1:[C:15]([O:16][C:17]([H:60])([H:61])[H:62]):[C:14]([H:59]):[C:13]([H:58]):[C:12]2:[C:21]:1[C:22]([H:66])([H:67])[N:23]1[C@:10]([H:55])([C:6]3:[C:5](:[C:4]([H:52]):[C:3]([O:2][C:1]([H:72])([H:73])[H:74]):[C:8]([O:9][H:54]):[C:7]:3[H:53])[C:25]([H:70])([H:71])[C:24]1([H:68])[H:69])[C:11]2([H:56])[H:57].[C:20]([S+:40]([C:39]([C@@:38]1([H:88])[O:37][C@:36]([N:35]2:[C:31]3:[N:30]:[C:29]([H:75]):[N:28]:[C:27]([N:26]([H:93])[H:94]):[C:32]:3:[N:33]:[C:34]:2[H:76])([H:77])[C@@:50]([O:51][H:91])([H:92])[C@@:48]1([O:49][H:89])[H:90])([H:86])[H:87])[C:41]([C:42]([C@:43]([N:44]([H:78])[H:79])([C:45](=[O:46])[O:47][H:80])[H:81])([H:82])[H:83])([H:84])[H:85])([H:63])([H:64])[H:65]