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ChAFF

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bioassay
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Hani Park commited on
Commit
19b5a18
·
1 Parent(s): 4b9f728

Add new CSV files

Browse files
Files changed (9) hide show
  1. data/Absorbance.csv +0 -0
  2. data/Artifact.csv +0 -0
  3. data/Autofluoresence.csv +0 -0
  4. data/ColloidalAggregators.csv +0 -0
  5. data/HeavyHitters.csv +0 -0
  6. data/LuciferaseInhibition.csv +0 -0
  7. data/Misannotation.csv +40 -0
  8. data/REDOX.csv +218 -0
  9. data/Reactivity.csv +0 -0
data/Absorbance.csv ADDED
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data/Artifact.csv ADDED
The diff for this file is too large to render. See raw diff
 
data/Autofluoresence.csv ADDED
The diff for this file is too large to render. See raw diff
 
data/ColloidalAggregators.csv ADDED
The diff for this file is too large to render. See raw diff
 
data/HeavyHitters.csv ADDED
The diff for this file is too large to render. See raw diff
 
data/LuciferaseInhibition.csv ADDED
The diff for this file is too large to render. See raw diff
 
data/Misannotation.csv ADDED
@@ -0,0 +1,40 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ Type,DatasetName,AID,ID,IDType,SMILES
2
+ Misannotation,Bisson2016,,9064,CID,Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
3
+ Misannotation,Bisson2016,,1548943,CID,COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
4
+ Misannotation,Bisson2016,,5280343,CID,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
5
+ Misannotation,Bisson2016,,985,CID,CCCCCCCCCCCCCCCC(=O)O
6
+ Misannotation,Bisson2016,,3503,CID,Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
7
+ Misannotation,Bisson2016,,5742590,CID,CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
8
+ Misannotation,Bisson2016,,441923,CID,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C
9
+ Misannotation,Bisson2016,,5280443,CID,O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
10
+ Misannotation,Bisson2016,,6654,CID,CC1=CCC2CC1C2(C)C
11
+ Misannotation,Bisson2016,,31253,CID,C=CC(=C)CCC=C(C)C
12
+ Misannotation,Bisson2016,,2758,CID,CC12CCC(CC1)C(C)(C)O2
13
+ Misannotation,Bisson2016,,5280450,CID,CCCCC/C=C\C/C=C\CCCCCCCC(=O)O
14
+ Misannotation,Bisson2016,,5280794,CID,CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
15
+ Misannotation,Bisson2016,,5280804,CID,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
16
+ Misannotation,Bisson2016,,445639,CID,CCCCCCCC/C=C\CCCCCCCC(=O)O
17
+ Misannotation,Bisson2016,,5280961,CID,O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
18
+ Misannotation,Bisson2016,,7463,CID,Cc1ccc(C(C)C)cc1
19
+ Misannotation,Bisson2016,,5280863,CID,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
20
+ Misannotation,Bisson2016,,6549,CID,C=CC(C)(O)CCC=C(C)C
21
+ Misannotation,Bisson2016,,65064,CID,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
22
+ Misannotation,Bisson2016,,9898279,CID,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C
23
+ Misannotation,Bisson2016,,689043,CID,O=C(O)/C=C/c1ccc(O)c(O)c1
24
+ Misannotation,Bisson2016,,5281672,CID,O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
25
+ Misannotation,Bisson2016,,370,CID,O=C(O)c1cc(O)c(O)c(O)c1
26
+ Misannotation,Bisson2016,,3314,CID,C=CCc1ccc(O)c(OC)c1
27
+ Misannotation,Bisson2016,,2353,CID,COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
28
+ Misannotation,Bisson2016,,14982,CID,CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
29
+ Misannotation,Bisson2016,,5280445,CID,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
30
+ Misannotation,Bisson2016,,64945,CID,C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
31
+ Misannotation,Bisson2016,,22311,CID,C=C(C)[C@H]1CC=C(C)CC1
32
+ Misannotation,Bisson2016,,5280805,CID,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
33
+ Misannotation,Bisson2016,,259846,CID,C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
34
+ Misannotation,Bisson2016,,222284,CID,CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
35
+ Misannotation,Bisson2016,,73078,CID,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
36
+ Misannotation,Bisson2016,,14896,CID,C=C1CCC2CC1C2(C)C
37
+ Misannotation,Bisson2016,,969516,CID,COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O
38
+ Misannotation,Bisson2016,,36314,CID,CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
39
+ Misannotation,Bisson2016,,445154,CID,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
40
+ Misannotation,Bisson2016,,72276,CID,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
data/REDOX.csv ADDED
@@ -0,0 +1,218 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ Type,DatasetName,AID,ID,IDType,SMILES
2
+ REDOX,,1234,5298,CID,COC1=C(N)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2C1=O
3
+ REDOX,,1234,6763,CID,O=C1C(=O)c2ccccc2-c2ccccc21
4
+ REDOX,,1234,460747,CID,Cc1nc2c(=O)n(C)c(=O)nc-2n(C)n1
5
+ REDOX,,1234,460749,CID,Cn1nc(-c2ccc(Cl)cc2)nc2c(=O)n(C)c(=O)nc1-2
6
+ REDOX,,1234,597363,CID,CC(=O)Nc1cc(OC(C)=O)c2nonc2c1OC(C)=O
7
+ REDOX,,1234,647501,CID,CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
8
+ REDOX,,1234,1736294,CID,CCOC(=O)c1c(C)[nH]c2c1-c1ccccc1C(=O)C2=O
9
+ REDOX,,1234,1736381,CID,CCOC(=O)c1c2c(n(C)c1C)C(=O)C(=O)c1ccc(Br)cc1-2
10
+ REDOX,,1234,1935947,CID,O=S(=O)(Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1C1CCCCC1)c1ccccc1
11
+ REDOX,,1234,3093671,CID,COC1(NS(=O)(=O)c2ccc(C)cc2)C(Cl)=C(Cl)C(=O)c2ccccc21
12
+ REDOX,,1234,3111378,CID,O=C1C=C(N(CCO)Cc2ccccc2)c2ccccc2C1=O
13
+ REDOX,,1234,3164059,CID,CCCc1nc2c(=O)n(C)c(=O)nc-2n(C)n1
14
+ REDOX,,1234,3698299,CID,Cc1oc2c(c1C(=O)c1ccc(Cl)cc1)C(=O)C(=O)c1ccccc1-2
15
+ REDOX,,1234,3757655,CID,CCOP(=O)(OCC)C1(NS(=O)(=O)c2ccccc2)C=C(Br)C(=O)c2ccccc21
16
+ REDOX,,1234,4651019,CID,O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NCc1ccccc1
17
+ REDOX,,1234,5401874,CID,CC(=O)N(/N=C1\Sc2ccccc2C1=O)c1ccccc1C
18
+ REDOX,,1234,5401878,CID,CC(=O)N(/N=C1\Sc2ccccc2C1=O)c1cccc(C)c1
19
+ REDOX,,1234,5433262,CID,Cc1ccc(S(=O)(=O)/N=C2/C=C(Sc3ncn[nH]3)C(=O)c3ccccc32)cc1
20
+ REDOX,,1234,5789769,CID,Cc1ccc(S(=O)(=O)/N=C2/C=C(Sc3ncn[nH]3)C(=O)c3ccccc32)c(C)c1
21
+ REDOX,,1234,5791766,CID,Cc1cc(C)c(S(=O)(=O)/N=C2/C=C(Sc3ncn[nH]3)C(=O)c3ccccc32)cc1C
22
+ REDOX,,1234,5791841,CID,CC(C)c1ccc(S(=O)(=O)/N=C2/C=C(Sc3ncn[nH]3)C(=O)c3ccccc32)cc1
23
+ REDOX,,1234,5998602,CID,O=C(O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3ccccc3)c3ccccc3C2=O)cc1
24
+ REDOX,,1234,9549141,CID,O=C1C(=O)c2ccc(-c3ccccc3)cc2-c2ccccc21
25
+ REDOX,,1234,9549688,CID,Cc1ccc(NC2=C/C(=N\S(=O)(=O)c3cccs3)c3ccccc3C2=O)c(C)c1
26
+ REDOX,,878,135517001,CID,C/C(=N/Nc1ccc(C(=O)O)cc1)c1ccc(O)c(O)c1O
27
+ REDOX,,878,15945619,CID,CNC1=C(N(C(C)=O)c2ccc(Br)cc2)C(=O)c2ccccc2C1=O
28
+ REDOX,,878,9550368,CID,COc1ccc(CN2C(=O)c3cccnc3C2O)cc1
29
+ REDOX,,878,9549688,CID,Cc1ccc(NC2=C/C(=N\S(=O)(=O)c3cccs3)c3ccccc3C2=O)c(C)c1
30
+ REDOX,,878,9549141,CID,O=C1C(=O)c2ccc(-c3ccccc3)cc2-c2ccccc21
31
+ REDOX,,878,6852399,CID,CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
32
+ REDOX,,878,6710564,CID,Cc1cc(C)c(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1C
33
+ REDOX,,878,5998602,CID,O=C(O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3ccccc3)c3ccccc3C2=O)cc1
34
+ REDOX,,878,5791841,CID,CC(C)c1ccc(S(=O)(=O)/N=C2/C=C(Sc3ncn[nH]3)C(=O)c3ccccc32)cc1
35
+ REDOX,,878,5791766,CID,Cc1cc(C)c(S(=O)(=O)/N=C2/C=C(Sc3ncn[nH]3)C(=O)c3ccccc32)cc1C
36
+ REDOX,,878,5789769,CID,Cc1ccc(S(=O)(=O)/N=C2/C=C(Sc3ncn[nH]3)C(=O)c3ccccc32)c(C)c1
37
+ REDOX,,878,5756371,CID,CCn1nc(/C=C/c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
38
+ REDOX,,878,5676317,CID,O=C1C(Nc2ccccc2)=C/C(=N/S(=O)(=O)c2cccs2)c2ccccc21
39
+ REDOX,,878,5461521,CID,O=C1C=C(NCCN2CCOCC2)C(=O)c2cnccc21
40
+ REDOX,,878,5433262,CID,Cc1ccc(S(=O)(=O)/N=C2/C=C(Sc3ncn[nH]3)C(=O)c3ccccc32)cc1
41
+ REDOX,,878,5401878,CID,CC(=O)N(/N=C1\Sc2ccccc2C1=O)c1cccc(C)c1
42
+ REDOX,,878,5401874,CID,CC(=O)N(/N=C1\Sc2ccccc2C1=O)c1ccccc1C
43
+ REDOX,,878,4651019,CID,O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NCc1ccccc1
44
+ REDOX,,878,4153946,CID,COc1cccc(NC(=O)C(OC(=O)c2ccc([N+](=O)[O-])o2)c2ccccc2)c1
45
+ REDOX,,878,4101144,CID,CCC(C)n1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21
46
+ REDOX,,878,3816369,CID,Cc1oc2c(c1C(=O)c1ccccc1)C(=O)C(=O)c1ccccc1-2
47
+ REDOX,,878,3787408,CID,CCCCn1c(NS(=O)(=O)c2ccc(C)cc2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
48
+ REDOX,,878,3757655,CID,CCOP(=O)(OCC)C1(NS(=O)(=O)c2ccccc2)C=C(Br)C(=O)c2ccccc21
49
+ REDOX,,878,3698299,CID,Cc1oc2c(c1C(=O)c1ccc(Cl)cc1)C(=O)C(=O)c1ccccc1-2
50
+ REDOX,,878,3696529,CID,Cc1ccc(C(=O)c2c(C)oc3c2C(=O)C(=O)c2ccccc2-3)cc1
51
+ REDOX,,878,3553121,CID,CC(C)CN(C(=O)COC(=O)c1ccc([N+](=O)[O-])o1)C1CCS(=O)(=O)C1
52
+ REDOX,,878,3303189,CID,CC(NC(=O)COC(=O)c1ccc([N+](=O)[O-])s1)c1ccccc1
53
+ REDOX,,878,3286543,CID,CCCCn1c(NS(=O)(=O)c2ccccc2)c(C(=O)OCC)c2nc3ccccc3nc21
54
+ REDOX,,878,3245701,CID,CCOC(=O)N1CCN(c2cc(NCCC(=O)O)c3c4c(onc24)-c2ccccc2C3=O)CC1
55
+ REDOX,,878,3164059,CID,CCCc1nc2c(=O)n(C)c(=O)nc-2n(C)n1
56
+ REDOX,,878,3111378,CID,O=C1C=C(N(CCO)Cc2ccccc2)c2ccccc2C1=O
57
+ REDOX,,878,3096032,CID,Nc1cc2nsnc2cc1Br
58
+ REDOX,,878,3093671,CID,COC1(NS(=O)(=O)c2ccc(C)cc2)C(Cl)=C(Cl)C(=O)c2ccccc21
59
+ REDOX,,878,2968945,CID,Cc1cccnc1NC1=NCC(C)S1
60
+ REDOX,,878,2431951,CID,Oc1ccc(-c2onc(C(F)(F)F)c2-c2cscn2)c(O)c1
61
+ REDOX,,878,2387975,CID,O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ncc(C(F)(F)F)cc1Cl
62
+ REDOX,,878,2370446,CID,Cc1cc(C(=O)OCC(=O)NC2CCCCC2)c(C)o1
63
+ REDOX,,878,2102834,CID,O=C(COC(=O)c1ccccc1OCc1ccccc1Cl)NC1CC1
64
+ REDOX,,878,2044030,CID,O=S(=O)(Nc1cc2nc3ccccc3nc2n1Cc1ccccc1)c1ccc(Cl)cc1
65
+ REDOX,,878,1942142,CID,C=CCn1c(NS(=O)(=O)c2ccccc2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21
66
+ REDOX,,878,1935947,CID,O=S(=O)(Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1C1CCCCC1)c1ccccc1
67
+ REDOX,,878,1930124,CID,CCCCn1c(NS(=O)(=O)c2ccccc2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21
68
+ REDOX,,878,1910302,CID,CCCCn1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21
69
+ REDOX,,878,1736381,CID,CCOC(=O)c1c2c(n(C)c1C)C(=O)C(=O)c1ccc(Br)cc1-2
70
+ REDOX,,878,1736294,CID,CCOC(=O)c1c(C)[nH]c2c1-c1ccccc1C(=O)C2=O
71
+ REDOX,,878,1736158,CID,CCOC(=O)c1c2c(n(C)c1COC)C(=O)C(=O)c1ccc(Br)cc1-2
72
+ REDOX,,878,1481943,CID,NC(=O)C1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1
73
+ REDOX,,878,1022018,CID,C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)NCCc1ccccc1
74
+ REDOX,,878,992591,CID,Cc1ccc(C)c(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)c1
75
+ REDOX,,878,820033,CID,O=C(NN=C1CCCC1)c1n[nH]c2c1CCCC2
76
+ REDOX,,878,804043,CID,CCOc1ccc(NC(=S)Nc2ccc3nsnc3c2)cc1
77
+ REDOX,,878,780343,CID,CCOc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1
78
+ REDOX,,878,766079,CID,CC(=O)C(C(C)=O)C1(O)C(=O)c2ccccc2C1=O
79
+ REDOX,,878,665819,CID,COc1cccc(Oc2cncnc2-c2ccc(OC)cc2O)c1
80
+ REDOX,,878,660552,CID,COCCCn1c(N)c(C(=O)OCCOC)c2nc3ccccc3nc21
81
+ REDOX,,878,659124,CID,CCCCn1c(NC(=O)c2ccco2)c(C(=O)OCC)c2nc3ccccc3nc21
82
+ REDOX,,878,658797,CID,CCCCn1c(NC(=O)c2ccccc2Cl)c(C#N)c2nc3ccccc3nc21
83
+ REDOX,,878,648131,CID,CC1(C)CC(=O)C=C(N2CCNCC2)C1
84
+ REDOX,,878,647501,CID,CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
85
+ REDOX,,878,597363,CID,CC(=O)Nc1cc(OC(C)=O)c2nonc2c1OC(C)=O
86
+ REDOX,,878,460749,CID,Cn1nc(-c2ccc(Cl)cc2)nc2c(=O)n(C)c(=O)nc1-2
87
+ REDOX,,878,460747,CID,Cc1nc2c(=O)n(C)c(=O)nc-2n(C)n1
88
+ REDOX,,878,6763,CID,O=C1C(=O)c2ccccc2-c2ccccc21
89
+ REDOX,,878,5298,CID,COC1=C(N)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2C1=O
90
+ REDOX,,888,66541,CID,Cn1ncnc2c(=O)n(C)c(=O)nc1-2
91
+ REDOX,,888,647501,CID,CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
92
+ REDOX,,888,664220,CID,Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2c4ccccc4C=CN2[C@@H]3C(=O)c2ccco2)c(C)c1
93
+ REDOX,Redox_training_set,,NCGC00247624-03,REGID,Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12
94
+ REDOX,Redox_training_set,,NCGC00483924-01,REGID,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
95
+ REDOX,Redox_training_set,,NCGC00022662-06,REGID,CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
96
+ REDOX,Redox_training_set,,NCGC00485360-01,REGID,CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C)cc(=O)oc2c1)C(C)C
97
+ REDOX,Redox_training_set,,NCGC00370928-02,REGID,O=C(O)c1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C=C2c2ccccc2)cc1
98
+ REDOX,Redox_training_set,,NCGC00385256-01,REGID,CC(CCC1(O)OC2CC3C4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)C4CC[C@]3(C)[C@@]2(O)[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
99
+ REDOX,Redox_training_set,,NCGC00351478-04,REGID,COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1
100
+ REDOX,Redox_training_set,,NCGC00249888-04,REGID,C/C1=C2/N=C(C(CC(N)=O)C2(C)CCC(=O)NCC(C)OP(=O)([O-])OC2C(CO)OC(n3c[n+]([Co+])c4cc(C)c(C)cc43)C2O)C2(C)N=C(/C(C)=C3/N=C(/C=C4\N=C1C(CCC(N)=O)C4(C)C)C(CCC(N)=O)C3(C)CC(N)=O)C(CCC(N)=O)C2(C)CC(N)=O.[C-]#N
101
+ REDOX,Redox_training_set,,NCGC00390658-01,REGID,O=C(CCc1ccccc1)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1
102
+ REDOX,Redox_training_set,,NCGC00385376-01,REGID,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@@H](CO)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O
103
+ REDOX,Redox_training_set,,NCGC00378599-03,REGID,COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(N[S+](C)(=O)[O-])c2F)n1
104
+ REDOX,Redox_training_set,,NCGC00378878-02,REGID,CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12
105
+ REDOX,Redox_training_set,,NCGC00346603-02,REGID,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
106
+ REDOX,Redox_training_set,,NCGC00387261-01,REGID,CCOc1ccc(C(Nc2ccccn2)c2ccc3ccc(C)nc3c2O)cc1C
107
+ REDOX,Redox_training_set,,NCGC00378922-01,REGID,CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
108
+ REDOX,Redox_training_set,,NCGC00167811-13,REGID,O=C(O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
109
+ REDOX,Redox_training_set,,NCGC00385029-01,REGID,CC(=O)c1c(C)cc2cccc(O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
110
+ REDOX,Redox_training_set,,NCGC00371145-02,REGID,Cn1nc(-c2ccc(C(F)(F)F)cc2)nc2c(=O)n(C)c(=O)nc1-2
111
+ REDOX,Redox_training_set,,NCGC00015468-06,REGID,CN(C)c1cc2c(Nc3ccc4c(cnn4Cc4ccccc4)c3)ncnc2cn1
112
+ REDOX,Redox_training_set,,NCGC00247751-02,REGID,O=C(O)c1ccc(O)c2ncc(N3CCCN(CCc4cccc5ccccc45)CC3)cc12
113
+ REDOX,Redox_training_set,,NCGC00483116-01,REGID,COc1ccc(CCc2nc3c(C)c(-c4c(C)noc4C)c(C)cc3n2CCN2CCOCC2)cc1
114
+ REDOX,Redox_training_set,,NCGC00385312-01,REGID,CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O
115
+ REDOX,Redox_training_set,,NCGC00380853-01,REGID,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)O[C@H]3OC(C)=O)[C@H]1CCC[C@]21CO1
116
+ REDOX,Redox_training_set,,NCGC00381017-01,REGID,C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]34C)[C@]2(C)CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
117
+ REDOX,Redox_training_set,,NCGC00370890-01,REGID,CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
118
+ REDOX,Redox_training_set,,NCGC00370993-01,REGID,Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCN(Cc2cc(O)cc(O)c2)CC1
119
+ REDOX,Redox_training_set,,NCGC00095709-08,REGID,Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
120
+ REDOX,Redox_training_set,,NCGC00031503-02,REGID,Oc1ccc(CNc2ccccc2F)c2cccnc12
121
+ REDOX,Redox_training_set,,NCGC00380427-01,REGID,C=CC(C)(C)C12Nc3c(ccc4c3OC(C)(C)C=C4)C1(O)CC1C(=O)N3CCCC3C(=O)N12
122
+ REDOX,Redox_training_set,,NCGC00380281-01,REGID,COC(=O)[C@]12CCCC(C)(C)C1CCc1cc(C(C)C)c(O)c(O)c12
123
+ REDOX,Redox_training_set,,NCGC00380442-01,REGID,C=C1C2(C)CC3C(C)(O)C4=CC(=O)OC(C)(C)C4=CCC3(C)C13C(=O)OC(C)C3(O)C2=O
124
+ REDOX,Redox_training_set,,NCGC00345024-01,REGID,O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
125
+ REDOX,Redox_training_set,,NCGC00402349-02,REGID,CCOC(=O)c1cccc(CNc2ccc(N(C)C(=O)Nc3ccccc3)cc2)c1
126
+ REDOX,Redox_training_set,,NCGC00380765-01,REGID,COC1CC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)O)CCC43O)C2)OC(C)C1OC1OC(C)C(OC2OC(COC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(OC)C1O
127
+ REDOX,Redox_training_set,,NCGC00385357-01,REGID,CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O
128
+ REDOX,Redox_training_set,,NCGC00380603-02,REGID,CC(O)/C=C/C1OC(=O)CC1Nc1ccc(C(=O)O)cc1
129
+ REDOX,Redox_training_set,,NCGC00402240-03,REGID,COc1cc(Nc2ccc([N+](=O)[O-])cc2C(=O)O)cc2ccccc12
130
+ REDOX,Redox_training_set,,NCGC00347644-02,REGID,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21
131
+ REDOX,Redox_training_set,,NCGC00381142-01,REGID,CC(=O)c1c(O)cc2cccc3c2c1CC(C)(O)O3
132
+ REDOX,Redox_training_set,,NCGC00384691-01,REGID,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O
133
+ REDOX,Redox_training_set,,NCGC00385295-01,REGID,COc1ccc(CC2C(=O)NC(C)C(=O)N(C)C3Cc4ccc(cc4)Oc4cc(ccc4OC4OC(CO)C(O)C(O)C4O)CC(C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)N2C)N(C)C3=O)cc1
134
+ REDOX,Redox_training_set,,NCGC00378753-01,REGID,O=C(O)[C@H](Cc1ccc(Nc2nccc3ccncc23)cc1)NC1=C(Br)C(=O)C12CCCCC2
135
+ REDOX,Redox_training_set,,NCGC00018218-17,REGID,CC1=NN(c2ccccc2)C(=O)C1
136
+ REDOX,Redox_training_set,,NCGC00386816-01,REGID,N#Cc1ccc(Nc2nc(-c3ccc(O)cc3O)cs2)cc1C(F)(F)F
137
+ REDOX,Redox_training_set,,NCGC00385147-01,REGID,OC[C@H]1O[C@@H](Oc2ccc(O)c3cccc(O)c23)[C@H](O)[C@@H](O)[C@@H]1O
138
+ REDOX,Redox_training_set,,NCGC00185848-02,REGID,COc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
139
+ REDOX,Redox_training_set,,NCGC00390581-01,REGID,Cc1c(Cl)cccc1[S+](=O)([O-])Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2
140
+ REDOX,Redox_training_set,,NCGC00390589-01,REGID,CC[S+](=O)([O-])N1CCC([C@@H](C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1
141
+ REDOX,Redox_training_set,,NCGC00485485-01,REGID,CCCn1cnc2c(NCc3ccccc3)nc(N[C@H](CC)CO)nc21
142
+ REDOX,Redox_training_set,,NCGC00386723-01,REGID,CNc1nc(C)nc(N[C@H]2CCC[C@@H](C(=O)NCc3ccc(C#N)cc3C(F)(F)F)C2)n1
143
+ REDOX,Redox_training_set,,NCGC00385103-01,REGID,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CO[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CC[C@](C)(CO)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
144
+ REDOX,Redox_training_set,,NCGC00370879-01,REGID,CC[C@H](CO)Nc1nc(Nc2cccc(-c3ccccn3)c2)c2ncn(C(C)C)c2n1
145
+ REDOX,Redox_training_set,,NCGC00169132-02,REGID,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O
146
+ REDOX,Redox_training_set,,NCGC00345791-09,REGID,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncnc(Nc2ccccc2[S+](=O)([O-])C(C)C)n1
147
+ REDOX,Redox_training_set,,NCGC00378703-02,REGID,CCCOc1ccc([S+](=O)([O-])N2CCN(CCO)CC2)cc1-c1nc2c(CCC)cn(CC)c2c(=O)[nH]1
148
+ REDOX,Redox_training_set,,NCGC00390639-01,REGID,Cc1nc2ccccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
149
+ REDOX,Redox_training_set,,NCGC00390618-01,REGID,CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
150
+ REDOX,Redox_training_set,,NCGC00378782-02,REGID,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)OCCC(O)(CC)CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
151
+ REDOX,Redox_training_set,,NCGC00384907-01,REGID,CC1=C(C)C(=O)OC(C(C)(O)C2CCC3C4CC=C5CC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CC(O)C5(C)C4CCC32C)C1
152
+ REDOX,Redox_training_set,,NCGC00385595-01,REGID,O=C(O)c1cc(O)c2cccc(O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
153
+ REDOX,Redox_training_set,,NCGC00386085-01,REGID,CC(=O)OC1CC(C(C)(C)O)OC2CCC3(C)OC4=C(C(=O)C=C5C(C)C(OC(C)=O)C6(C)C(C)OC546)C(O)C3C12C
154
+ REDOX,Redox_training_set,,NCGC00168472-03,REGID,C=C[C@@]1(C)CCC2C(=CCC3[C@]2(C)CCC[C@@]3(C)C(=O)O)C1
155
+ REDOX,Redox_training_set,,NCGC00384984-01,REGID,O=C(O)c1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc2c1O
156
+ REDOX,Redox_training_set,,NCGC00186421-07,REGID,COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
157
+ REDOX,Redox_training_set,,NCGC00381252-01,REGID,CC(=O)OC1C(=O)C2C3OCC4=C3[C@@](C)(CC[C@@H]4O)CC[C@]2(C)[C@H]1C(C)C
158
+ REDOX,Redox_training_set,,NCGC00386479-01,REGID,Cc1nnc(-c2ccc(-c3ccc(C(=O)Nc4ccc(O)c(N5CCN(C)CC5)c4)cc3)c(C)c2)o1
159
+ REDOX,Redox_training_set,,NCGC00385122-01,REGID,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C7[C@H](O)C[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
160
+ REDOX,Redox_training_set,,NCGC00485180-01,REGID,CN(C)c1ccc2c(c1)OC(N)=C(C#N)C2c1cccc(C(F)(F)F)c1
161
+ REDOX,Redox_training_set,,NCGC00379012-01,REGID,COc1ccc(CNc2nc(N(CCO)CCO)nc3c2ncn3C(C)C)cc1
162
+ REDOX,Redox_training_set,,NCGC00385368-01,REGID,OC/C=C/C=C/[C@H]1Cc2cc(O)cc(O)c2O1
163
+ REDOX,Redox_training_set,,NCGC00485235-01,REGID,C=C(NC(=O)C(=C)NC(=O)c1csc(C2=NC3c4csc(n4)C4NC(=O)c5csc(n5)C(C(C)(O)C(C)O)NC(=O)C5CSC(=N5)/C(=C/C)NC(=O)C(C(C)O)NC(=O)c5csc(n5)C3(CC2)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC(=O)C(C(C)CC)NC2C=Cc3c(C(C)O)cc(nc3C2O)C(=O)OC4C)n1)C(N)=O
164
+ REDOX,Redox_training_set,,NCGC00271415-03,REGID,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
165
+ REDOX,Redox_training_set,,NCGC00485881-01,REGID,CNCCC(c1cccs1)c1ccc(O)c2ccccc12
166
+ REDOX,Redox_training_set,,NCGC00371036-02,REGID,N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3ccnc4ccccc34)CC1)C2
167
+ REDOX,Redox_training_set,,NCGC00389721-01,REGID,CC(C)C(NC(=O)c1ccc2ccccc2n1)C(=O)NC(CC(=O)O)C(=O)COc1c(F)cccc1F
168
+ REDOX,Redox_training_set,,NCGC00385645-01,REGID,C/C=C(\C)C(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(C)=O
169
+ REDOX,Redox_training_set,,NCGC00485901-01,REGID,Cc1ccc(-c2c(C(=O)CCl)n(CCCO)c3ncnc(N)c23)cc1
170
+ REDOX,Redox_training_set,,NCGC00378997-05,REGID,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5ccc(O)c(O[S+](=O)([O-])O)c5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1
171
+ REDOX,Redox_training_set,,NCGC00385563-01,REGID,CC(C)CC(c1c(O)c(C=O)c(O)c(C=O)c1O)C1CCC(C)(O)C2CC(C(C)(C)O)CCC12C
172
+ REDOX,Redox_training_set,,NCGC00183808-12,REGID,CN(C)CCCNC(=O)c1ccc(-c2cc(O)c3ncccc3c2)cc1
173
+ REDOX,Redox_training_set,,NCGC00016094-12,REGID,COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)C2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
174
+ REDOX,Redox_training_set,,NCGC00378431-08,REGID,Cc1nn(C)c2c1C(c1ccc(C(F)(F)F)cc1)C(C#N)=C(N)O2
175
+ REDOX,Redox_training_set,,NCGC00386361-03,REGID,CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCO)CC4)c2)CC1
176
+ REDOX,Redox_training_set,,NCGC00347789-02,REGID,COc1cc(O)c2c(c1)CCC[C@@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
177
+ REDOX,Redox_training_set,,NCGC00389282-01,REGID,CCc1cc2c(cc1CC)CC(NCC(O)c1ccc(O)c3[nH]c(=O)ccc13)C2
178
+ REDOX,Redox_training_set,,NCGC00247743-01,REGID,CN(C)CCCCCCNC(=O)c1cccc(-c2cc(O)c3ncccc3c2)c1
179
+ REDOX,Redox_training_set,,NCGC00380932-01,REGID,CC(C)C1CCC(CO)=CC1/C=C(\CO)C(=O)OCC1(O)CCC(C(C)C)C2C=C(C(=O)O)COC(=O)C21
180
+ REDOX,Redox_training_set,,NCGC00385882-01,REGID,C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCO)[C@@H](OC(=O)C(C)C)[C@H]12
181
+ REDOX,Redox_training_set,,NCGC00485414-01,REGID,CC[C@]1(O)C[C@H]2CN(CCC3C(=Nc4ccccc43)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
182
+ REDOX,Redox_training_set,,NCGC00178877-05,REGID,COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]
183
+ REDOX,Redox_training_set,,NCGC00385394-01,REGID,CC(CCC1(O)OC2CC3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(O)CC5(C)C4CCC3(C)C2C1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
184
+ REDOX,Redox_training_set,,NCGC00189140-02,REGID,COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
185
+ REDOX,Redox_training_set,,NCGC00385158-01,REGID,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
186
+ REDOX,Redox_training_set,,NCGC00385742-01,REGID,CC(=O)O[C@H]1[C@H](O)C[C@@]2(C)C(CC[C@]3(C)C2CC=C2C4CC(C)(C)CC[C@]4(C(=O)O)CC[C@]23C)C1(C)C
187
+ REDOX,Redox_training_set,,NCGC00386142-01,REGID,CC1=C(/C=C/C(C)=C\C=C\C(C)=C/C(=O)O)C(C)(C)CCC1
188
+ REDOX,Redox_training_set,,NCGC00386015-01,REGID,CC(=O)O[C@@](C)(C(=O)/C=C/C(C)(C)O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
189
+ REDOX,Redox_training_set,,NCGC00386248-01,REGID,C=C[C@]1(C)C[C@@H](OC(=O)CSC2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
190
+ REDOX,Redox_training_set,,NCGC00485899-01,REGID,CN(C)c1ccc(NC(=O)N[S+](=O)([O-])c2ccc(Cl)cc2)cc1
191
+ REDOX,Redox_training_set,,NCGC00385289-01,REGID,CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)C2=O
192
+ REDOX,Redox_training_set,,NCGC00370923-11,REGID,CC1=C(C(=O)OC2CCCCC2)C(c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1
193
+ REDOX,Redox_training_set,,NCGC00381362-01,REGID,COC(=O)CC1OC(C)C2=C(O)c3c(O)cccc3C(=O)C23OC13
194
+ REDOX,Redox_training_set,,NCGC00347528-02,REGID,CC(C)CC(=O)c1c(O)cc2c(c1O)C(CC(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
195
+ REDOX,Redox_training_set,,NCGC00378707-01,REGID,Cc1cc2c(N3CCCC3)nc(N3CCCC3)nc2n1C
196
+ REDOX,Redox_training_set,,NCGC00351480-11,REGID,CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CCN(C)CC3)c2)cc2c1cnn2C(C)C
197
+ REDOX,Redox_training_set,,NCGC00390616-01,REGID,C[C@@H](NC(=O)[C@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
198
+ REDOX,Redox_training_set,,NCGC00482982-02,REGID,COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)N[S+](=O)([O-])N(C)CCOCCN(C)C1=O
199
+ REDOX,Redox_training_set,,NCGC00384826-01,REGID,COc1ccc(CC2C(=O)NC(C)C(=O)N(C)C3Cc4ccc(cc4)Oc4cc(ccc4OC4OC(CO)C(O)C(O)C4O)CC(C(=O)NC(C)C(=O)NC(C)C(=O)N2C)N(C)C3=O)cc1
200
+ REDOX,Redox_training_set,,NCGC00488967-01,REGID,CN1CCN(C(=O)c2ccc3cc(CCNc4ncnc5ccc(C#N)cc45)ccc3c2)CC1
201
+ REDOX,Redox_training_set,,NCGC00380242-01,REGID,CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)C2C[C@@H](O)[C@]3(C)C(CC[C@@]4(C)[C@H](C5=CC(=O)OC5O)C[C@H]5O[C@]543)[C@]21C
202
+ REDOX,Redox_training_set,,NCGC00402366-02,REGID,COc1ccc2nccc(C(=O)CC[C@@H]3CCN(CC#Cc4cc(F)cc(F)c4F)C[C@@H]3C(=O)O)c2c1
203
+ REDOX,Redox_training_set,,NCGC00485929-01,REGID,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC[C@@H](O)C(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
204
+ REDOX,Redox_training_set,,NCGC00386409-01,REGID,O=C(O)CSc1cc(N[S+](=O)([O-])c2ccc(Br)cc2)c2ccccc2c1O
205
+ REDOX,Redox_training_set,,NCGC00380894-01,REGID,CC(=O)OC1C(O)C(C)=C(CCC(C)CC(=O)O)C2(C)CCCC(C)(C)C12
206
+ REDOX,Redox_training_set,,NCGC00485051-01,REGID,CCNC1(C(N)=O)CN(c2nc(C)nc3c(-c4ccc(Cl)cc4)c(-c4ccccc4Cl)nn23)C1
207
+ REDOX,Redox_training_set,,NCGC00384304-03,REGID,CCN(c1cc(C#CCN2CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)[C@H]1CC[C@H](N(C)CCOC)CC1
208
+ REDOX,Redox_training_set,,NCGC00484082-01,REGID,COCCOCCOc1ccc(C2=N[C@@](C)(C(=O)O)CS2)c(O)c1
209
+ REDOX,Redox_training_set,,NCGC00178782-05,REGID,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]
210
+ REDOX,Redox_training_set,,NCGC00384969-01,REGID,C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(=O)C1=C(O)[C@@H](CO)N(C)C1=O
211
+ REDOX,Redox_training_set,,NCGC00479176-02,REGID,Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1
212
+ REDOX,Redox_training_set,,NCGC00381238-01,REGID,C/C=C(\C)C(O)C(C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c1C
213
+ REDOX,Redox_training_set,,NCGC00381176-01,REGID,COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(OC)cc2OC)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
214
+ REDOX,Redox_training_set,,NCGC00169107-02,REGID,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)[C@@H]2OC(C)=O)cc1
215
+ REDOX,Redox_training_set,,NCGC00386281-01,REGID,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C\[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C
216
+ REDOX,Redox_training_set,,NCGC00371134-01,REGID,N#CSc1cc(SC#N)c(N)nc1N
217
+ REDOX,,929,1730,CID,O=C(O)c1ccc([Hg]Cl)cc1
218
+ REDOX,,929,3503,CID,Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
data/Reactivity.csv ADDED
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