Hani Park
commited on
Commit
·
22fd5e9
1
Parent(s):
0fcde49
Fix CSV quoting and dtype issues for HF
Browse files- data/Absorbance.csv +0 -0
- data/Artifact.csv +0 -0
- data/Autofluoresence.csv +0 -0
- data/ColloidalAggregators.csv +0 -0
- data/HeavyHitters.csv +0 -0
- data/LuciferaseInhibition.csv +0 -0
- data/Misannotation.csv +40 -40
- data/REDOX.csv +218 -218
- data/Reactivity.csv +0 -0
data/Absorbance.csv
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data/Artifact.csv
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data/Autofluoresence.csv
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data/ColloidalAggregators.csv
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data/HeavyHitters.csv
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data/LuciferaseInhibition.csv
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data/Misannotation.csv
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Type,DatasetName,AID,ID,IDType,SMILES
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Misannotation,Bisson2016
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Misannotation,Bisson2016
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Misannotation,Bisson2016
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Misannotation,Bisson2016
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Misannotation,Bisson2016
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+
"Type","DatasetName","AID","ID","IDType","SMILES"
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"Misannotation","Bisson2016","","9064","CID","Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2"
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| 3 |
+
"Misannotation","Bisson2016","","1548943","CID","COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O"
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+
"Misannotation","Bisson2016","","5280343","CID","O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12"
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| 5 |
+
"Misannotation","Bisson2016","","985","CID","CCCCCCCCCCCCCCCC(=O)O"
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| 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"
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| 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"
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| 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"
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"Misannotation","Bisson2016","","5280443","CID","O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12"
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"Misannotation","Bisson2016","","6654","CID","CC1=CCC2CC1C2(C)C"
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"Misannotation","Bisson2016","","31253","CID","C=CC(=C)CCC=C(C)C"
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"Misannotation","Bisson2016","","2758","CID","CC12CCC(CC1)C(C)(C)O2"
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"Misannotation","Bisson2016","","5280450","CID","CCCCC/C=C\C/C=C\CCCCCCCC(=O)O"
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"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"
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"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"
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"Misannotation","Bisson2016","","445639","CID","CCCCCCCC/C=C\CCCCCCCC(=O)O"
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"Misannotation","Bisson2016","","5280961","CID","O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12"
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"Misannotation","Bisson2016","","7463","CID","Cc1ccc(C(C)C)cc1"
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"Misannotation","Bisson2016","","5280863","CID","O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12"
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"Misannotation","Bisson2016","","6549","CID","C=CC(C)(O)CCC=C(C)C"
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"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"
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"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"
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"Misannotation","Bisson2016","","689043","CID","O=C(O)/C=C/c1ccc(O)c(O)c1"
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"Misannotation","Bisson2016","","5281672","CID","O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12"
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"Misannotation","Bisson2016","","370","CID","O=C(O)c1cc(O)c(O)c(O)c1"
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"Misannotation","Bisson2016","","3314","CID","C=CCc1ccc(O)c(OC)c1"
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"Misannotation","Bisson2016","","2353","CID","COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2"
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"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"
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"Misannotation","Bisson2016","","5280445","CID","O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12"
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"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"
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"Misannotation","Bisson2016","","22311","CID","C=C(C)[C@H]1CC=C(C)CC1"
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"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"
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"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"
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"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"
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"Misannotation","Bisson2016","","73078","CID","COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3"
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"Misannotation","Bisson2016","","14896","CID","C=C1CCC2CC1C2(C)C"
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"Misannotation","Bisson2016","","969516","CID","COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O"
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"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"
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"Misannotation","Bisson2016","","445154","CID","Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1"
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"Misannotation","Bisson2016","","72276","CID","Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2"
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data/REDOX.csv
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REDOX,Redox_training_set
|
| 194 |
-
REDOX,Redox_training_set
|
| 195 |
-
REDOX,Redox_training_set
|
| 196 |
-
REDOX,Redox_training_set
|
| 197 |
-
REDOX,Redox_training_set
|
| 198 |
-
REDOX,Redox_training_set
|
| 199 |
-
REDOX,Redox_training_set
|
| 200 |
-
REDOX,Redox_training_set
|
| 201 |
-
REDOX,Redox_training_set
|
| 202 |
-
REDOX,Redox_training_set
|
| 203 |
-
REDOX,Redox_training_set
|
| 204 |
-
REDOX,Redox_training_set
|
| 205 |
-
REDOX,Redox_training_set
|
| 206 |
-
REDOX,Redox_training_set
|
| 207 |
-
REDOX,Redox_training_set
|
| 208 |
-
REDOX,Redox_training_set
|
| 209 |
-
REDOX,Redox_training_set
|
| 210 |
-
REDOX,Redox_training_set
|
| 211 |
-
REDOX,Redox_training_set
|
| 212 |
-
REDOX,Redox_training_set
|
| 213 |
-
REDOX,Redox_training_set
|
| 214 |
-
REDOX,Redox_training_set
|
| 215 |
-
REDOX,Redox_training_set
|
| 216 |
-
REDOX,Redox_training_set
|
| 217 |
-
REDOX
|
| 218 |
-
REDOX
|
|
|
|
| 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
CHANGED
|
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|
|
|