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authorhelma@in-silico.ch <helma@in-silico.ch>2018-11-13 14:32:09 +0100
committerhelma@in-silico.ch <helma@in-silico.ch>2018-11-13 14:32:09 +0100
commit6e23be652ad90c747aaccf15258bdaa4458185a4 (patch)
treebcd9fe38d492217d00f983bab119bbb44588a837
parent8649795b3d5d63f227eed030286270b91ec39c68 (diff)
public dataset download
-rw-r--r--data/Acute_toxicity-Daphnia_magna.csv547
-rw-r--r--data/Acute_toxicity-Daphnia_magna.json1
-rw-r--r--data/Acute_toxicity-Fathead_minnow.csv581
-rw-r--r--data/Acute_toxicity-Fathead_minnow.json1
-rw-r--r--data/Blood_Brain_Barrier_Penetration-Human.csv416
-rw-r--r--data/Blood_Brain_Barrier_Penetration-Human.json1
-rw-r--r--data/Carcinogenicity-Mouse.json2
-rw-r--r--data/Carcinogenicity-Mouse_(TD50).csv436
-rw-r--r--data/Carcinogenicity-Mouse_(TD50).json1
-rw-r--r--data/Carcinogenicity-Rat.json2
-rw-r--r--data/Carcinogenicity-Rat_(TD50).csv573
-rw-r--r--data/Carcinogenicity-Rat_(TD50).json1
-rw-r--r--data/Carcinogenicity-Rodents.json2
-rw-r--r--data/Lowest_observed_adverse_effect_level-Rats.csv999
-rw-r--r--data/Lowest_observed_adverse_effect_level-Rats.json1
-rw-r--r--data/Maximum_Recommended_Daily_Dose-Human.csv1217
-rw-r--r--data/Maximum_Recommended_Daily_Dose-Human.json1
-rw-r--r--data/parts/efsa.csv695
-rw-r--r--lib/download.rb201
-rw-r--r--lib/import.rb13
-rw-r--r--lib/lazar.rb4
-rw-r--r--lib/model.rb3
-rw-r--r--test/use_cases.rb96
23 files changed, 5697 insertions, 97 deletions
diff --git a/data/Acute_toxicity-Daphnia_magna.csv b/data/Acute_toxicity-Daphnia_magna.csv
new file mode 100644
index 0000000..8613927
--- /dev/null
+++ b/data/Acute_toxicity-Daphnia_magna.csv
@@ -0,0 +1,547 @@
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diff --git a/data/Acute_toxicity-Daphnia_magna.json b/data/Acute_toxicity-Daphnia_magna.json
new file mode 100644
index 0000000..7880202
--- /dev/null
+++ b/data/Acute_toxicity-Daphnia_magna.json
@@ -0,0 +1 @@
+{"species":"Daphnia magna","endpoint":"Acute toxicity","source":"http://www.michem.unimib.it/download/data/acute-aquatic-toxicity-to-daphnia-magna/","unit":"mmol/L","qmrf":{"group":"QMRF 3.1. Short-term toxicity to Daphnia (immobilisation)","name":"EC C. 2. Daphnia sp Acute Immobilisation Test"}}
diff --git a/data/Acute_toxicity-Fathead_minnow.csv b/data/Acute_toxicity-Fathead_minnow.csv
new file mode 100644
index 0000000..8506757
--- /dev/null
+++ b/data/Acute_toxicity-Fathead_minnow.csv
@@ -0,0 +1,581 @@
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+48415409,COC1=CC(=C(C=C1C=O)OC)OC,0.5985994592184558
+48415410,CC(C)OC(=O)C(=C)C,0.5287082889410615
+48415411,CCCC(C=C)O,0.5171264163912462
+48415412,C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)O,2.752026733638193
+48415413,C1=CN=CC=C1CCC2=CC=NC=C2,0.08618614761628333
+48415414,CCN1C(=O)CC(=O)N(C1=S)CC,-1.3521825181113625
+48415415,COC(=O)C1=CC(=C(C=C1)C(=O)OC)[N+](=O)[O-],1.563837352959244
+48415416,C1=CC2=C(C=C1Cl)NC(=S)S2,1.7986028756795485
+48415417,COC(=O)C1=CC(=C(C=C1)C(=O)OC)N,1.3695721249749762
+48415418,CCSCCSCC,0.39685562737981767
+48415419,CN(C)CCCCl.Cl,0.07520400420208784
+48415420,CC(=O)C1=CC(=C(C=C1)Cl)[N+](=O)[O-],1.5590909179347823
+48415421,CC1=CC(=NC(=N1)N)Cl,0.00788851221305034
+48415422,CC1=C(C=CC=C1OC)OC,0.8761483590329142
+48415423,CN(C)C1=CC=CC=N1,-0.01703333929878037
+48415424,CC(C)(C)CN,-0.7363965022766424
+48415425,CC1(CCC2C(=CCC3C2(CCCC3(C)C(=O)O)C)C1)C=C,2.540607512240769
+48415426,C1=CC(=C(C=C1Cl)C#N)N,0.728158393463501
+48415427,CC(C)(C(Cl)(Cl)Cl)O.CC(C)(C(Cl)(Cl)Cl)O.O,0.4412914294668343
+48415428,CCCCCCCCCCC(=O)C,2.193820026016113
+48415429,CN(C)C1=CC=C(C=C1)C=CC=O,1.4353339357479107
+48415430,C1=CC=[N+](C=C1)CC(=O)O.[Cl-],0.030118356253500032
+48415431,C1=C(C(=C(C(=C1Cl)[N+](=O)[O-])Cl)[N+](=O)[O-])Cl,3.087246696328677
+48415432,C1=CC(=C(C=C1[N+](=O)[O-])C=O)Cl,1.679853713888946
+48415433,CC1=C(C(=CC=C1)Cl)C#N,1.0017406615763014
+48415434,C1=CC(=C(N=C1)Br)O,-0.43136376415898736
+48415435,C1=CC(=C(N=C1)Cl)O,-0.6812412373755872
+48415436,C#CCN(CC#C)CC#C,-0.35410843914740087
+48415437,CCOC(CN(C)CC(OCC)OCC)OCC,-0.3820170425748684
+48415438,C1CN(CCN1CCCN)CCCN,-1.1903316981702914
+48415439,CC(=CCCC(=CCCC(C)(C=C)O)C)C,2.191789027075778
+48415440,C1CCN(C1)CCCl.Cl,0.045757490560675115
+48415441,CCCCCCCCCCCN,2.910094888560602
+48415442,CCCCC(C#C)O,1.8041003475907664
+48415443,CCOC1=CC=C(C=C1)C=O,0.728158393463501
+48415444,CC1(C2CCC1(C(=O)C2Br)C)C,0.5287082889410615
+48415445,CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C,4.739928612014925
+48415446,CCOP(=S)(OCC)SCSC(C)(C)C,4.336299074610352
+48415447,C1=CC=C(C(=C1)C(Br)Br)C(Br)Br,2.9829666607012197
+48415448,CC(=O)C1=C(C(=C(C=C1)Cl)Cl)Cl,2.048176964684088
+48415449,CC(=O)C1=C(C(=C(C=C1)OC)OC)OC,0.0236500209967266
+48415450,CCOC(=O)C(C(=O)OCC)Cl,2.3115801779972895
+48415451,CCNCC1=CC=CC=C1,0.37468754903832613
+48415452,C[N+]1=CC=CC=C1Cl.[I-],0.10846254232743552
+48415453,C1=CC(=CN=C1)C(=O)C2=CC=C(C=C2)Br,1.109020403010311
+48415454,C1=CC=C(C=C1)C(=O)C2=CC=NC=C2,0.2502636844309389
+48415455,CC1(CCC(O1)(C)C)C,-0.11727129565576427
+48415456,C1=CC(=C(N=C1)[N+](=O)[O-])O,-0.07554696139253074
+48415457,CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl,1.7328282715969863
+48415458,CCCCCCCCC1=CC=C(C=C1)N,3.2335871528876003
+48415459,CC(=NOC(=O)NC)SC,1.8860566476931633
+48415460,C1=CC(=O)NC(=C1)Cl,-0.21748394421390624
+48415461,CC1=C(N=NC(=N1)N)C,-0.884795363948981
+48415463,CCN(CC)C1=CC(=C(C=C1)C=O)O,1.5575202309355514
+48415464,CC1=NC(=CC=C1)Cl,-0.2600713879850748
+48415465,CC(C)CCC(C)(C#C)O,0.4571745730408201
+48415466,CC1=C(OC(=N1)C)C,-0.6063813651106049
+48415467,CC(CN(C)C)C(=O)C,1.1817741063860445
+48415469,C1=CC(=CC(=C1)Br)C(=O)N,0.33441900898204685
+48415470,CNC(=O)ON=C(C(=O)N(C)C)SC,1.5100415205751654
+48415471,CC(C)C1=C(C(=CC=C1)C(C)C)N,1.0639892042847905
+48415472,[N-]=[N+]=[N-].[Na+],1.0757207139381184
+48415473,C[N+](C)(C)C1=CC=CC=C1.COS(=O)(=O)[O-],-0.0
+48415475,CC(C)(C(C(F)F)(F)F)O,-0.5611013836490559
+48415476,CCC(C)N,-0.5751878449276611
+48415477,COCCCNCC1=CC(=C(C(=C1)OC)OC)OC,0.2967086218813386
+48415478,C1CCOC(C1)CBr,-0.06069784035361165
+48415479,CCCCCCCCCCC1=CC=C(C=C1)N,3.575118363368933
+48415480,CCCCCCOC1=CC=C(C=C1)N,1.8068754016455384
+48415481,COC(=O)C1=C(C=C(C=C1)Cl)[N+](=O)[O-],0.8927900303521317
+48415482,C1=CC(=C(C=C1O)C=O)[N+](=O)[O-],0.6003262785189618
+48415483,CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3,4.91721462968355
+48415484,CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C,4.388276691992658
+48415485,CCSCCCCSCC,1.4685210829577449
+48415486,CCCCCCCCOC1=CC=CC=C1NC(=O)C,2.7670038896078464
+48415487,CC(C)(C)C1=CC=C(C=C1)C(=O)N,0.744727494896694
+48415488,CSCCCCCCSC,1.2471835688117285
+48415489,CC(C#C)O,0.7772835288524167
+48415491,C1=CC=C(C=C1)C[N+]2=CC=CC(=C2)S(=O)(=O)[O-],-0.9854264740830017
+48415492,CC(C)(C)C1=CC=C(C=C1)OC2=CC=CC(=C2)C=O,2.838631997765025
+48415493,CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3,6.375717904164332
+48415495,C1=CC(=CC(=C1)OC2=CC(=C(C=C2)Cl)Cl)C=O,2.9507819773298185
+48415496,C1=CC=C2C(=C1)C(=CC(=C2[O-])[N+](=O)[O-])[N+](=O)[O-].O.O.[Na+],1.8386319977650252
+48415497,CC(C)(C)C1=CC=C(C=C1)C=C,2.51427857351842
+48415498,CCOP(=O)(OCC)SCCSCC,1.2083093509798821
+48415499,C=CC1=CC(=CC=C1)CCl,2.692503962086787
diff --git a/data/Acute_toxicity-Fathead_minnow.json b/data/Acute_toxicity-Fathead_minnow.json
new file mode 100644
index 0000000..70e36d7
--- /dev/null
+++ b/data/Acute_toxicity-Fathead_minnow.json
@@ -0,0 +1 @@
+{"species":"Fathead minnow","endpoint":"Acute toxicity","source":"https://pubchem.ncbi.nlm.nih.gov/bioassay/1188","unit":"mmol/l","qmrf":{"group":"QMRF 3.3. Acute toxicity to fish (lethality)","name":"EC C. 1. Acute Toxicity for Fish"},"warnings":["Ignoring CID 226526/ SMILES CCCCCCCCOC(=O)C1=CC(=CC=C1)C(=O)OCCCCCCCC, because PubChem activity is ''.","Ignoring CID 62546/ SMILES CCCCCCCCOC(=O)C1=CC=C(C=C1)C(=O)OCCCCCCCC, because PubChem activity is ''.","Ignoring CID 5171383/ SMILES C1=CC=C(C(=C1)C(=O)OCCCCO)C(=O)OCCCCOC(=O)C2=CC=CC=C2C(=O)OCCCCO, because PubChem activity is ''.","Ignoring CID 5171384/ SMILES CC1=CC(=C(C=C1)[N+](=O)[O-])OP(=O)(OC2=C(C=CC(=C2)C)[N+](=O)[O-])OC3=C(C=CC(=C3)C)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 98651/ SMILES C1=CC(=CC(=C1)P(=O)(C2=CC=CC(=C2)[N+](=O)[O-])C3=CC=CC(=C3)[N+](=O)[O-])[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 1174/ SMILES C1=CNC(=O)NC1=O, because PubChem activity is ''.","Ignoring CID 493570/ SMILES CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O, because PubChem activity is ''.","Ignoring CID 6780/ SMILES C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O, because PubChem activity is ''.","Ignoring CID 6800/ SMILES CCC1=C(C(=C(C(=C1Br)Br)Br)Br)Br, because PubChem activity is ''.","Could not retrieve SMILES for CID '226526', all entries are ignored.","Could not retrieve SMILES for CID '62546', all entries are ignored.","Could not retrieve SMILES for CID '5171383', all entries are ignored.","Could not retrieve SMILES for CID '5171384', all entries are ignored.","Could not retrieve SMILES for CID '98651', all entries are ignored.","Could not retrieve SMILES for CID '1174', all entries are ignored.","Could not retrieve SMILES for CID '493570', all entries are ignored.","Could not retrieve SMILES for CID '6780', all entries are ignored.","Could not retrieve SMILES for CID '6800', all entries are ignored.","Ignoring CID 7020/ SMILES C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3O2, because PubChem activity is ''.","Ignoring CID 7094/ SMILES C1CCC(CC1)C2CCCCC2, because PubChem activity is ''.","Ignoring CID 66027/ SMILES CC1=CC=C(C=C1)SSC2=CC=C(C=C2)C, because PubChem activity is ''.","Ignoring CID 7701/ SMILES CCCCCCCCCCCCC1=CC=C(C=C1)N, because PubChem activity is ''.","Could not retrieve SMILES for CID '7020', all entries are ignored.","Could not retrieve SMILES for CID '7094', all entries are ignored.","Could not retrieve SMILES for CID '66027', all entries are ignored.","Could not retrieve SMILES for CID '7701', all entries are ignored.","Ignoring CID 8207/ SMILES CCCCCCCCCCCCCO, because PubChem activity is ''.","Ignoring CID 8343/ SMILES CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC, because PubChem activity is ''.","Ignoring CID 8346/ SMILES CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC, because PubChem activity is ''.","Ignoring CID 31291/ SMILES CCCCCCCCCCCCCC=O, because PubChem activity is ''.","Could not retrieve SMILES for CID '8207', all entries are ignored.","Could not retrieve SMILES for CID '8343', all entries are ignored.","Could not retrieve SMILES for CID '8346', all entries are ignored.","Could not retrieve SMILES for CID '31291', all entries are ignored.","Ignoring CID 5284499/ SMILES CCCCCCCCC=CCCCCCCCCO, because PubChem activity is ''.","Ignoring CID 10015/ SMILES CCCCCCC(=O)CCCCCC, because PubChem activity is ''.","Ignoring CID 10232/ SMILES C1=CC=C(C=C1)C2=C(N=C(N2)C3=CC=CC=C3)C4=CC=CC=C4, because PubChem activity is ''.","Ignoring CID 61146/ SMILES C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4, because PubChem activity is ''.","Ignoring CID 11775/ SMILES C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=CC=C3, because PubChem activity is ''.","Could not retrieve SMILES for CID '5284499', all entries are ignored.","Could not retrieve SMILES for CID '10015', all entries are ignored.","Could not retrieve SMILES for CID '10232', all entries are ignored.","Could not retrieve SMILES for CID '61146', all entries are ignored.","Could not retrieve SMILES for CID '11775', all entries are ignored.","Ignoring CID 12208/ SMILES C1=CC(=CC=C1I)I, because PubChem activity is ''.","Ignoring CID 427979/ SMILES CN(C)C1=CC=C(C=C1)P(=O)(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C, because PubChem activity is ''.","Ignoring CID 641683/ SMILES C1=CC=C(C=C1)C=CC=CC2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 70387/ SMILES C1=CC=C(C=C1)C2=CC=C(O2)C3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 14256/ SMILES CCCCCCCCCCCC(=O)N, because PubChem activity is ''.","Ignoring CID 75084/ SMILES CCCCCCCCCCCCOC(=O)C=C, because PubChem activity is ''.","Could not retrieve SMILES for CID '12208', all entries are ignored.","Could not retrieve SMILES for CID '427979', all entries are ignored.","Could not retrieve SMILES for CID '641683', all entries are ignored.","Could not retrieve SMILES for CID '70387', all entries are ignored.","Could not retrieve SMILES for CID '14256', all entries are ignored.","Could not retrieve SMILES for CID '75084', all entries are ignored.","Ignoring CID 75919/ SMILES C1=CC=NC(=C1)CCN, because PubChem activity is ''.","Ignoring CID 18329/ SMILES C1=CC(=CC=C1S(=O)C2=CC=C(C=C2)Cl)Cl, because PubChem activity is ''.","Ignoring CID 77421/ SMILES C1=C(C(=CC(=C1Cl)Cl)Cl)SSC2=CC(=C(C=C2Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 248886/ SMILES CC1=C(C=C(C=C1)OP(=O)(OC2=CC(=C(C=C2)C)C)OC3=CC(=C(C=C3)C)C)C, because PubChem activity is ''.","Ignoring CID 221811/ SMILES C1=CC(=CC=C1OC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])Br, because PubChem activity is ''.","Ignoring CID 123403/ SMILES CC1=C(C=CC(=C1)OC2=CC=C(C=C2)[N+](=O)[O-])Cl, because PubChem activity is ''.","Ignoring CID 34466/ SMILES C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C(=C(Cl)Cl)Cl, because PubChem activity is ''.","Could not retrieve SMILES for CID '75919', all entries are ignored.","Could not retrieve SMILES for CID '18329', all entries are ignored.","Could not retrieve SMILES for CID '77421', all entries are ignored.","Could not retrieve SMILES for CID '248886', all entries are ignored.","Could not retrieve SMILES for CID '221811', all entries are ignored.","Could not retrieve SMILES for CID '123403', all entries are ignored.","Could not retrieve SMILES for CID '34466', all entries are ignored.","Ignoring CID 248899/ SMILES CC1=C(C(=CC=C1)OP(=O)(OC2=CC=CC(=C2C)C)OC3=CC=CC(=C3C)C)C, because PubChem activity is ''.","Ignoring CID 3826799/ SMILES C1=CC(=C(C(=C1)Cl)OP(=O)(OC2=C(C=CC=C2Cl)Cl)OC3=C(C=CC=C3Cl)Cl)Cl, because PubChem activity is ''.","Could not retrieve SMILES for CID '248899', all entries are ignored.","Could not retrieve SMILES for CID '3826799', all entries are ignored."]}
diff --git a/data/Blood_Brain_Barrier_Penetration-Human.csv b/data/Blood_Brain_Barrier_Penetration-Human.csv
new file mode 100644
index 0000000..baafb0c
--- /dev/null
+++ b/data/Blood_Brain_Barrier_Penetration-Human.csv
@@ -0,0 +1,416 @@
+ID,SMILES,Blood_Brain_Barrier_Penetration-Human
+1,c12c(c(ccc1)Cl)C(N(Cc1n2cnc1c1nc(on1)[C@](CO)(C)O)C)=O,non-penetrating
+2,NCCc1cn2c(n1)cccc2,non-penetrating
+3,CCCN(CCC)CCc1ccc(c2c1CC(N2)=C)O,penetrating
+4,c1(c2c(cc(F)cc2)on1)C1CCN(CCc2c(n3c([C@@H](CCC3)O)nc2C)=O)CC1,penetrating
+5,c12c(C(c3ccccc3)=NCc3n1c(nn3)C)cc(Cl)cc2,penetrating
+6,C1(\c2c(CCc3c1cccc3)cccc2)=C\CCN(C)C,penetrating
+7,c12c(ncnc1O)[nH]nc2,penetrating
+8,n1(c2ccccc2)n(c(C)cc1=O)C,penetrating
+9,c1(c(cccc1)OC(C)=O)C(O)=O,penetrating
+10,N(C(NCCCl)=O)(CCCl)N=O,penetrating
+11,c12c(n(c(=O)n(c1=O)C)C)ncn2C,penetrating
+12,N1(c2c(cccc2)C=Cc2c1cccc2)C(N)=O,penetrating
+13,c1(N(CCCl)CCCl)ccc(CCCC(O)=O)cc1,non-penetrating
+14,N1(c2c(Sc3c1cccc3)ccc(c2)Cl)CCCN(C)C,penetrating
+15,c1(c([nH]cn1)C)CSCCN\C(=[NH]\C#N)NC,non-penetrating
+16,c1(NC=2NCCN2)c(cccc1Cl)Cl,penetrating
+17,c12[C@]34[C@@H]5[C@H]([N@@](C)CC4)Cc2ccc(c1O[C@H]3[C@@H](O)C=C5)OC,penetrating
+18,N1(c2c(CCc3c1cccc3)cccc2)CCCNC,penetrating
+19,n1(c2c(c(ncn2)O)nc1)[C@@H]1O[C@H](CO)CC1,non-penetrating
+20,n1(c2c(cc(Cl)cc2)[nH]c1=O)C1CCN(CCCn2c3c(cccc3)[nH]c2=O)CC1,penetrating
+21,N1([C@@H](c2ccc(Cl)cc2)c2ccccc2)CCN(CCOCCO)CC1,penetrating
+22,c1([C@@H](C(O)=O)C)ccc(CC(C)C)cc1,penetrating
+23,c1c(c(ncc1)CCCCNc1nc(c(c[nH]1)Cc1ccc(nc1)C)=O)OC,non-penetrating
+24,N1(c2c(CCc3c1cccc3)cccc2)CCCN(C)C,penetrating
+25,c12c(c(CC(O)=O)c(n1C(c1ccc(Cl)cc1)=O)C)cc(OC)cc2,non-penetrating
+26,c12c(C(N(Cc3n1cnc3c1noc(n1)C(C)C)C)=O)c(ccc2)Cl,penetrating
+27,CN(C)Cc1ccc(CSCCNc2nc(=O)c(Cc3ccc(C)nc3)c[nH]2)o1,non-penetrating
+28,N(c1ccccn1)(Cc1ccc(OC)cc1)CCN(C)C,penetrating
+29,N12[C@H](c3c(cccc3)Cc3c1cccc3)C[N@](C)CC2,penetrating
+30,c12c(C(c3c(cccc3)F)=NCc3n1c(nc3)C)cc(Cl)cc2,penetrating
+31,N12[C@H](c3c(cccc3)Cc3c1nccc3)C[N@](C)CC2,penetrating
+32,N1(c2c(NC(c3c1nccc3)=O)c(ccn2)C)C1CC1,penetrating
+33,C1NCCN(C1)c1ccc(c(n1)Cl)C(F)(F)F,penetrating
+34,c1c2c(cc(c1)Cl)[C@@H]1[C@H](c3ccccc3O2)CNC1,penetrating
+35,c1c2c(ccc1)[C@@]1([C@@H](c3cccc(c3O2)C)CNCC1)O,penetrating
+36,c1ccc(c(c1)[C@H](CC=C)N)c1c2c(on1)cccc2,penetrating
+37,c1c2c(ccc1)[C@@]1([C@@H](c3cccc(c3O2)C)C[N@](CC1)C)O,penetrating
+38,c1c2c(cc(c1)Cl)[C@@H]1[C@H](c3ccccc3O2)CN(C1)C,penetrating
+39,c12C(c3ccccc3)=N[C@H](O)C(Nc1ccc(c2)Cl)=O,penetrating
+40,c1(oc([CH2+]SCCN\C(=C\[N+](=O)[O-])NC)cc1)CN(C)C,non-penetrating
+41,c1(c2c(cc(F)cc2)on1)C1CCN(CCc2c(n3c(CCCC3)nc2C)=O)CC1,penetrating
+42,C1(C(NC(=[O-])NC1=O)=O)([C@H](CCC)C)[CH-]C,penetrating
+43,c12[C@]3([C@H]([N@](C)CC3)N(c1ccc(c2)OC(Nc1ccccc1)=O)C)C,penetrating
+44,c12[C@]3([C@@H](N(C)c1ccc(c2)OC(NC)=O)[N@](C)CC3)C,penetrating
+45,N1(c2c(Sc3c1cccc3)cccc2)CCCN(C)C,penetrating
+46,c1(c(cccc1)O)C(O)=O,non-penetrating
+47,c1c(c(ncc1Br)CCCCNc1nc(c(c[nH]1)Cc1ccc(nc1)C)=O)C,non-penetrating
+48,c12c(n(c(=O)n(c1=O)C)C)nc[nH]2,penetrating
+49,N1(c2c(Sc3c1cccc3)ccc(c2)SC)CC[C@H]1[N@@](CCCC1)C,penetrating
+50,C1[C@H]2[C@H]3[C@@H](C4=C(CC(=O)CC4)C[C@H]3C)CC[C@@]2([C@@](C#C)(O)C1)C,penetrating
+51,c1(nc(NC(N)=[NH2])sc1)CSCCN\C(=[NH]\C#N)NC,penetrating
+52,C(CCC)(CCC)C(=O)[O-],penetrating
+53,c1([C@](CCC[N@](CCc2cc(c(OC)cc2)OC)C)(C(C)C)C#N)cc(c(OC)cc1)OC,penetrating
+54,C1CN(CCC1)Cc1cccc(c1)OCCCNc1nc2c(s1)cccc2,penetrating
+55,n12c3c(C(c4c(cccc4)F)=NCc1cnc2CO)cc(Cl)cc3,penetrating
+56,C(C)(Cl)(Cl)Cl,penetrating
+57,C(CCl)(F)(F)F,penetrating
+58,CC(CCC)C,penetrating
+59,CC(CO)C,penetrating
+60,CC(CC)(C)C,penetrating
+61,CC[C@H](CCC)C,penetrating
+62,CCC(CC)C,penetrating
+63,c12c(C(c3c(cccc3)F)=N[C@@H](c3n1c(nc3)C)O)cc(Cl)cc2,penetrating
+64,c1c(NC(C)=O)ccc(O)c1,penetrating
+65,n1(c2ccccc2)c(c(N(C)C)c(n1C)C)=O,penetrating
+66,C1(C(NC(=O)NC1=O)=O)(CCC(C)C)CC,penetrating
+67,c1(ccc(CC(N)=O)cc1)OC[C@@H](CNC(C)C)O,non-penetrating
+68,c1ccccc1,penetrating
+69,c12n(c3c(c(ccc3)Br)C(N3[C@H]1CCC3)=O)cnc2C(OC(C)(C)C)=O,penetrating
+70,c1(C2(CCN(CCCC(c3ccc(F)cc3)=O)CC2)O)ccc(Br)cc1,penetrating
+71,CCC(C)=O,penetrating
+72,c12N(c3ccccc3)C(CC(N(c1ccc(c2)Cl)C)=O)=O,penetrating
+73,C1CCCCC1,penetrating
+74,C1CC1,penetrating
+75,N1(c2c(CCc3c1cccc3)cccc2)CCCN,penetrating
+76,C=1(c2c(N(C)C(CN1)=O)ccc(c2)Cl)c1ccccc1,penetrating
+77,C(Cl)Cl,penetrating
+78,CCOCC,penetrating
+79,C=COC=C,penetrating
+80,C([C@@H](F)Cl)(OC(F)F)(F)F,penetrating
+81,C(C)O,penetrating
+82,c1(ccccc1)CC,penetrating
+83,n12c3c(C(=O)N(Cc1c(C(OCC)=O)nc2)C)cc(F)cc3,penetrating
+84,c12C(c3c(cccc3)F)=[NH+]CC(N(c1ccc(c2)[N+](=O)[O-])C)=O,penetrating
+85,c12N(c3c(cccc3)Sc1ccc(c2)C(F)(F)F)CCCN1CCN(CCO)CC1,penetrating
+86,C(COC=C)(F)(F)F,penetrating
+87,c1(C2(CCN(CCCC(c3ccc(F)cc3)=O)CC2)O)ccc(Cl)cc1,penetrating
+88,C([C@@H](Cl)Br)(F)(F)F,penetrating
+89,CCCCCCC,penetrating
+90,CCCCCC,penetrating
+91,C=1([C@]2(C(N(C(=O)NC2=O)C)=O)C)CCCCC1,penetrating
+92,c12ccccc2C[C@H]([C@H]1NC([C@H](Cc1ccccc1)C[C@@H](CN1[C@@H](C[N@](Cc2cccnc2)CC1)C(NC(C)(C)C)=O)O)=O)O,penetrating
+93,C([C@H](OC(F)F)Cl)(F)(F)F,penetrating
+94,c12N(c3c(cccc3)Sc1ccc(c2)[S@@](C)=O)CC[C@H]1[N@@](CCCC1)C,penetrating
+95,C1([C@](C(NC(N1C)=[O-])=O)([C@@H](C#CCC)C)CC=C)=[O-],penetrating
+96,C(C(Cl)Cl)(OC)(F)F,penetrating
+97,C1(CCCC1)C,penetrating
+98,c12c3c(ccc1C[C@@H]1[C@@H]4C=C[C@@H]([C@@H]([C@]24CC[N@@]1C)O3)O)O,penetrating
+99,N1(c2c(Sc3c1cccc3)ccc(c2)Cl)CCCNC,penetrating
+100,N1(c2c(Sc3c1cccc3)ccc(c2)Cl)CCCN,penetrating
+101,N1(c2c(Sc3c1cccc3)ccc(c2)SC)CC[C@H]1NCCCC1,penetrating
+102,C1N(CCN(C1)c1cc(ccn1)C(F)(F)F)CCCCN1C(CCC1)=O,penetrating
+103,O=c1c2c([nH]c(=O)n1C)ncn2C,penetrating
+104,CCCCC,penetrating
+105,N1(N(c2ccccc2)C(=O)C(C1=O)CCCC)c1ccccc1,penetrating
+106,c1([C@@]2(c3ccccc3)NC(=[O-])NC2=O)cccc[c-]1,penetrating
+107,CCCO,penetrating
+108,CC(C)=O,penetrating
+109,c12c(OC[C@@H](CNC(C)C)O)cccc1cccc2,penetrating
+110,c12c([C@@H]([C@@H]3[N@@]4C[C@H](C=C)[C@H](C3)CC4)O)ccnc1ccc(c2)OC,penetrating
+111,c1c2c(sc1)C(N(Cc1n2cnc1C(=O)OC(C)(C)C)C)=O,penetrating
+112,C1C(Nc2c1c(ccc2)CCN(CCC)CCC)=O,penetrating
+113,C1C(Nc2c1c(ccc2O)CCN(CCC)CCC)=O,penetrating
+114,N(C(=O)c1c(O)cccc1)CC(=O)O,penetrating
+115,C[N@@]1CCCC[C@H]1CCN1c2ccccc2Sc2ccc(cc12)S(C)(=O)=O,penetrating
+116,C([C@@H](F)Br)C(F)(F)F,penetrating
+117,c12c(c([nH]c(n1C)=O)=O)n(C)cn2,penetrating
+118,C1(C(C(NC(N1)=S)=O)([C@@H](CCC)C)CC)=O,
+119,c1(ccccc1)C,penetrating
+120,c12c(C(c3c(cccc3)Cl)=NCc3n1c(nn3)C)cc(Cl)cc2,penetrating
+121,c12N(c3c(cccc3)Sc1ccc(c2)C(F)(F)F)CCCN1CCN(C)CC1,penetrating
+122,C(=C\Cl)(\Cl)Cl,penetrating
+123,C(Cl)(Cl)Cl,penetrating
+124,c1c(nccc1)CCNC,penetrating
+125,c1c(nccc1)CCN(C)C,penetrating
+126,n1c(scc1)CCN,penetrating
+127,n1c(scc1c1ccccc1)CCN,non-penetrating
+128,c1c(nc2n1cccc2)CCN,non-penetrating
+129,n1([C@H]2C[C@H](N=[N+]=N)[C@H](O2)CO)c([nH]c(=O)c([cH+]1)C)=O,penetrating
+130,c1c(cccc1C)C,penetrating
+131,c1(c(cccc1)C)C,penetrating
+132,c1(ccc(C)cc1)C,penetrating
+133,CC(C)O,penetrating
+134,c12[C@@H]3[C@@H](c4c(cccc4)N(c1cccc2)C(N)=O)O3,penetrating
+135,c12c(nc(c(c1C(N[C@@H](CC)c1ccccc1)=O)C)c1ccccc1)cccc2,
+136,c1cc(ccc1CCCC(OC(C)(C)C)=O)N(CCCl)CCCl,
+137,C(=C)(Cl)(Cl)Cl,penetrating
+138,c1(ncccc1NC(C)C)N1CCN(C(c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)=O)CC1,non-penetrating
+139,C(c1ccccc1)(c1ccccc1)OC1CCN(CCCC(c2ccc(C(C)(C)C)cc2)=O)CC1,non-penetrating
+140,N1(c2c(NC(c3c1cccc3)=O)cccn2)C(CN1CCN(C)CC1)=O,penetrating
+141,c12c(Sc3c(N1C[C@@H](N(C)C)C)cccc3)cccc2,
+142,s1cc(CSCCN\C(NC)=[NH]\C#N)nc1\[NH]=C(\N)N,penetrating
+143,c1cc(c2nc(sc2)CCN)ccc1,non-penetrating
+144,c1cc(CCNC)ncc1,penetrating
+145,c1cc(CCN(C)C)ncc1,penetrating
+146,s1c(ncc1)CCN,penetrating
+147,c1nc(C2CCN(CC2)C(NC2CCCCC2)=S)c[nH]1,penetrating
+148,c1ccc2Oc3c(cc(cc3)Cl)[C@@H]3[C@@H](c2c1)C[N@](CC3)C,penetrating
+149,c1c(Cl)nc(N2CCN(CCCCN3C(CCC3)=O)CC2)cc1C(F)(F)F,penetrating
+150,c1ccc2Oc3c(cc(cc3)Cl)[C@@H]3[C@@H](c2c1)CNCC3,penetrating
+151,c1c(c(ncc1)CSCCN\C(=[NH]\C#N)NCC)Br,non-penetrating
+152,c1cc(ncc1)CSCCNc1c(cc[nH]1)[N+](=O)[O-],penetrating
+153,c1(cc(nc(c1C)C)C(SC(CNc1c(cc[nH]1)[N+](=O)[O-])(C)C)(C)C)C,penetrating
+154,n1c(csc1\[NH]=C(\N)N)c1ccccc1,penetrating
+155,n1c(csc1\[NH]=C(\N)N)c1cccc(c1)N,non-penetrating
+156,n1c(csc1\[NH]=C(\N)N)c1cccc(c1)NC(C)=O,non-penetrating
+157,n1c(csc1\[NH]=C(\N)N)c1cccc(c1)N\C(NC)=[NH]\C#N,non-penetrating
+158,s1cc(nc1\[NH]=C(\N)N)C,penetrating
+159,c1(c(oc(c1C)C(N(C(C)(N)C)C(N)(C)C)(C)C)C)C.C[NH+]O.[OH-],penetrating
+160,[NH]C(CC(C)C([N@@](C(C)(C)C)C(N)(C)N)(C)C)c1c(c(c[nH+][o+]1)C)[O-],penetrating
+161,C1CN(CCC1)Cc1cccc(c1)OCCCNC(=O)C,penetrating
+162,C1CN(CCC1)Cc1cccc(c1)OCCCNC(=O)c1ccccc1,penetrating
+163,C1CN(CCC1)Cc1cccc(c1)OCCCO,penetrating
+164,C1CN(CCC1)Cc1cccc(c1)OCCCNc1ncccc1,penetrating
+165,C1CN(CCC1)Cc1cccc(c1)OCCCNc1nccs1,penetrating
+166,C1CN(CCC1)Cc1cccc(c1)OCCCNc1nc2c(o1)cccc2,penetrating
+167,c1c(oc(c1)CN(C)C)CSCCNc1nc(c(c[nH]1)Cc1cc2c(cc1)cccc2)=O,non-penetrating
+168,CN(C)Cc1oc(cc1)CSCCNC=1NC=C(CN1)Cc1cnc(cc1)C,non-penetrating
+169,c1(nccc(c1)c1nc([nH]n1)N)N(C)C,non-penetrating
+170,n1(c(c2nc[nH]c2n(c1=O)C)=O)C,penetrating
+171,c1c2CCOc2c(cc1OC)CN[C@@H]1CCCN[C@H]1c1ccccc1,penetrating
+172,c1(cc(N\C(=[NH]\c2cccc(c2)CC)C)ccc1)CC,penetrating
+173,c1(c(cc2n(ncc2c1)CCN)Cl)Cl,penetrating
+174,c12c(n([C@@H]3C[C@H](CO)C=C3)cn2)nc(N)nc1NC1CC1,penetrating
+175,c1(c(cc(NC(CCC)=O)cc1)C(C)=O)OC[C@@H](CNC(C)C)O,penetrating
+176,c12c(ncn1COCCO)c([nH]c(n2)N)=O,penetrating
+177,c12c(nc([nH]1)NC(OC)=O)cc(SCCC)cc2,penetrating
+178,C12(CC3CC(C1)CC(C2)C3)N,penetrating
+179,c1(ccccc1)C[C@H](C)N,penetrating
+180,S(CCNCCCN)P(O)(O)=O,non-penetrating
+181,O([C@H]1[C@@H](C[C@H](N)[C@H]([C@@H]1O)O[C@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CN)NC([C@H](CCN)O)=O)[C@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)N)CO,penetrating
+182,c1(c(cc(N)cc1)O)C(O)=O,non-penetrating
+183,n1([C@@H]2O[C@H](CO)[C@H]([C@H]2O)O)c(nc(N)cc1)=O,penetrating
+184,c1(c(nc[nH]1)C(N)=O)\N=N\N(C)C,penetrating
+185,c12c([C@H](C[C@@](C2)(C(C)=O)O)O[C@H]2C[C@@H]([C@H](O)[C@@H](O2)C)N)c(c2C(c3c(cccc3C(c2c1O)=O)OC)=O)O,non-penetrating
+186,C1[C@@H]2[C@](C(=C3C(c4c(ccc(c4[C@H]([C@@H]13)O)Cl)O)=O)O)(C(C(C(N)=O)=C([C@H]2N(C)C)O)=O)O,non-penetrating
+187,Clc1ccc2NC(=O)CC(=O)N(c3ccccc3)c2c1,penetrating
+188,C=1(c2c(NC(CN1)=O)ccc(c2)Cl)c1ccccc1,penetrating
+189,N1(c2c(Sc3c1cccc3)cccc2)CCCNC,penetrating
+190,N1(C[C@@H](N2CC(NC(C2)=O)=O)C)CC(NC(C1)=O)=O,non-penetrating
+191,c12[C@@]34[C@@H]([C@H]([N@@](C)CC3)Cc1ccc(c2)OC)CCCC4,penetrating
+192,N12[C@]([C@@H]3CCCN3C([C@@H]1Cc1ccccc1)=O)(OC(NC([C@@H]1C[C@@H]3c4c5c(c[nH]c5ccc4)C[C@H]3[N@@](C1)C)=O)(C)C2=O)O,non-penetrating
+193,N(C(SSC(N(CC)CC)=S)=S)(CC)CC,penetrating
+194,c12c([C@H](C[C@@](C2)(C(CO)=O)O)O[C@H]2C[C@@H]([C@H](O)[C@@H](O2)C)N)c(c2C(c3c(cccc3C(c2c1O)=O)OC)=O)O,non-penetrating
+195,C=1([C@]2([C@H]([C@@H](C(O)=C(C2=O)C(N)=O)N(C)C)[C@H]([C@@H]2[C@H](c3cccc(c3C(C12)=O)O)C)O)O)O,penetrating
+196,c12[C@](C#CC3CC3)(OC(=O)Nc1ccc(c2)Cl)C(F)(F)F,non-penetrating
+197,N1([C@@H](CCC1)C(O)=O)C([C@@H](N[C@@H](CCc1ccccc1)C(OCC)=O)C)=O,non-penetrating
+198,c1(cc(c(O)cc1)O)[C@H](CNC)O,non-penetrating
+199,c1(c(c(c(OCC(O)=O)cc1)Cl)Cl)C(C(CC)=C)=O,non-penetrating
+200,N([C@H](CC)CO)CCN[C@H](CC)CO,non-penetrating
+201,c1(cc(ncc1)CC)C(N)=S,penetrating
+202,C1([C@@](CC(=O)N1)(CC)C)=O,penetrating
+203,c12[C@H]([C@@H]3[C@H](COC3=O)[C@@H](c1cc1OCOc1c2)O[C@@H]1O[C@H]2[C@@H](O[C@H](C)OC2)[C@@H]([C@H]1O)O)c1cc(c(O)c(c1)OC)OC,non-penetrating
+204,c1(nc(CSCC\C(=[NH]\S(N)(=O)=O)N)cs1)\[NH]=C(\N)N,penetrating
+205,c1(C(Cn2cncn2)(Cn2cncn2)O)c(cc(F)cc1)F,penetrating
+206,P(C(=O)O)(=O)(O)O,penetrating
+207,C1(CC(O)=O)(CCCCC1)CN,penetrating
+208,N12[C@@H]([C@@H](NC(c3c4c(ccc3OCC)cccc4)=O)[C-]2=O)SC([C@@H]1C(=O)O)(C)C,non-penetrating
+209,c12c(c(c(C(O)=O)cn1CC)=O)ccc(n2)C,non-penetrating
+210,C1[C@@H]2CCCC[C@@H]2C[N@](C[C@H]([C@@H](NC(c2c(c(ccc2)O)C)=O)CSc2ccccc2)O)[C@@H]1C(NC(C)(C)C)=O,non-penetrating
+211,N1(c2c(Sc3c1cccc3)ccc(c2)SC)CC[C@H]1NCCCC1,non-penetrating
+212,c12c([nH]c(n1)[S@@](Cc1c(c(c(C)cn1)OC)C)=O)ccc(c2)OC,non-penetrating
+213,N12[C@@H]([C@@H](NC(c3c(c4ccccc4)noc3C)=O)[C-]2=O)SC([C@@H]1C(=O)O)(C)C,non-penetrating
+214,c1(ccc(O)cc1)NC(C)=O,penetrating
+215,c12[C@]3([C@H]([C@H]([N@@](C\C=C(\C)C)CC3)Cc1ccc(c2)O)C)C,penetrating
+216,n1(c2c([C@@H](CNC=N2)O)nc1)[C@@H]1O[C@H](CO)C(C1)O,penetrating
+217,C1(c2ccccc2)(C(OCC)=O)CCN(C)CC1,penetrating
+218,c1(c(nc(N)cc1)N)\N=N\c1ccccc1,non-penetrating
+219,C1(c2ccccc2)(C(NC(=O)NC1=O)=O)CC,penetrating
+220,N12[C@@H]([C@@H](NC(COc3ccccc3)=O)[C-]2=O)SC([C@@H]1C(=O)O)(C)C,non-penetrating
+221,c12c([nH]cc2)cccc1OC[C@@H](CNC(C)C)O,penetrating
+222,c12c(C[C@@H]([C@@H](C([C@H]([C@@H](C)O)O)=O)OC)[C@@H](C1=O)OC1C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@]([C@H](O)[C@H](O4)C)(C)O)[C@H](O)[C@H](O3)C)[C@H](O)[C@H](O1)C)cc1cc(O[C@H]3C[C@@H](O[C@H]4C[C@H]([C@H](O)[C@H](O4)C)O)[C@@H](O)[C@H](O3)C)c(c(c1c2O)O)C,penetrating
+223,C=12[C@@H]([C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)[C@H](C[C@@H](O)C1)OC([C@H](CC)C)=O,non-penetrating
+224,c12[C@@H]3N(C(CN(C3)C(C3CCCCC3)=O)=O)CCc1cccc2,penetrating
+225,c1(S(N(CCC)CCC)(=O)=O)ccc(C(O)=O)cc1,non-penetrating
+226,c1(Cc2c(nc(N)nc2)N)cc(c(OC)c(c1)OC)OC,penetrating
+227,c12c(ccc(CNc3cc(c(OC)c(c3)OC)OC)c1C)nc(N)nc2N,non-penetrating
+228,C(CO)(CO)(CO)N,non-penetrating
+229,c12n(c3c(cc(F)cc3)F)cc(C(O)=O)c(c1cc(F)c(n2)N1C[C@@H]2C(N)[C@H]2C1)=O,penetrating
+230,C(N)(N)=O,penetrating
+231,C=1(C2CCC(c3ccc(Cl)cc3)CC2)C(c2c(cccc2)C(C1O)=O)=O,non-penetrating
+232,C1(C[C@@H]2N(C)[C@H](C1)CC2)OC([C@H](c1ccccc1)CO)=O,penetrating
+233,C(CCCCCCCC(O)=O)(O)=O,non-penetrating
+234,O([C@H]1[C@@H]([C@@H](O[C@@H]2C[C@]([C@@H](O)[C@@H](O2)C)(OC)C)[C@@H](C(O[C@@H]([C@](C)(O)C([C@H]([N@@](C[C@@H](C[C@@]1(C)O)C)C)C)O)CC)=O)C)C)[C@H]1[C@@H]([C@H](C[C@H](O1)C)N(C)C)O,non-penetrating
+235,C([C@@H]1C(N[C@@H](Cc2c[nH]cn2)C(N[C@@H](C(N[C@H](C(=O)N[C@H](C(N[C@@H](C(N[C@H](C(N1)=O)[C@H](CC)C)=O)CCCN)=O)CCCCNC([C@@H](NC([C@H](NC([C@@H](NC([C@H]1N=C([C@@H]([C@@H](CC)C)N)SC1)=O)CC(C)C)=O)CCC(O)=O)=O)[C@H](CC)C)=O)CC(N)=O)=O)CC(O)=O)=O)=O)c1ccccc1,non-penetrating
+236,C([N+](C)(C)C)[C@@H](OC(N)=O)C,non-penetrating
+237,c1(c(cccc1)Br)C[N+](CC)(C)C,non-penetrating
+238,N12[C@](C3N(CCC3)C([C@@H]2CC(C)C)=O)(O[C@](C1=O)(NC([C@@H]1C=C2c3c4c(c(Br)[nH]c4ccc3)C[C@H]2[N@@](C1)C)=O)C(C)C)O,non-penetrating
+239,c12[C@]34[C@@]56[C@H]([N@@](CC7CC7)CC4)Cc2ccc(c1O[C@H]3[C@](OC)([C@H](C5)[C@](C(C)(C)C)(C)O)CC6)O,penetrating
+240,c1(C([C@@H](NC(C)(C)C)C)=O)cc(ccc1)Cl,penetrating
+241,O(S(C)(=O)=O)CCCCOS(C)(=O)=O,penetrating
+242,N12[C@@H]([C@@H](NC([C@H](c3ccccc3)C(=O)O)=O)[C-]2=O)SC([C@@H]1C(=O)O)(C)C,penetrating
+243,N(C(NCCCl)=O)(CCCl)N=O,penetrating
+244,N12[C@H]([C@@H](NC([C@H](C=3CC=CCC3)N)=O)C1=O)SCC(=C2C(O)=O)C,non-penetrating
+245,C1([C@H]([C@H](NC(C(Cl)Cl)=O)CO)O)CCC([N+](=O)=[O-])C[CH+]1,penetrating
+246,c12c(nccc1N[C@@H](CCCN(CC)CC)C)cc(Cl)cc2,penetrating
+247,c12c(cc(Cl)c(c1)S(N)(=O)=O)N=CNS2(=O)=O,non-penetrating
+248,c1(c(cc(N)c(c1)Cl)OC)C(N[C@@H]1[C@H](C[N@@](CCCOc2ccc(F)cc2)CC1)OC)=O,penetrating
+249,n1(c2c(c(nc(n2)Cl)N)nc1)[C@@H]1O[C@H](CO)C(C1)O,penetrating
+250,C(c1ccccc1)([C+]1CCCCC1)(C(O[C@@H]1C2CC[N+](C1)(C)CC2)=O)O,non-penetrating
+251,n1(c2c(nc3c1cccc3)cc(Nc1ccc(Cl)cc1)c(\c2)=N/C(C)C)c1ccc(Cl)cc1,non-penetrating
+252,N1(c2c(CCc3c1cccc3)ccc(c2)Cl)CCCN(C)C,penetrating
+253,c12c3c([C@@H](NC(C)=O)CCc2cc(c(c1OC)OC)OC)cc(=O)c(cc3)OC,non-penetrating
+254,c12c(oc(C(=O)O)cc2=O)cccc1[O-]CC(COc1c2c(oc(C(=O)O)cc2=O)ccc1)O,non-penetrating
+255,C1([C@@H](CON1)N)=O,penetrating
+256,[c-]12c(nc[n+]1COC(CO)CO)c(=[O-])[nH]c(n2)N,penetrating
+257,c12c(cc(Cl)c(c1)S(N)(=O)=O)NCNS2(=O)=O,non-penetrating
+258,C(NO)(N)=O,penetrating
+259,[N+]1([C@H]2CC(OC([C@H](c3ccccc3)CO)=O)C[C@@H]1CC2)(C(C)C)C,non-penetrating
+260,c1(C(NN)=O)ccncc1,penetrating
+261,c1([C@]2(O[C@H](COc3ccc(N4CCN(c5ccc(n6c(n([C@@H](CC)C)nc6)=O)cc5)CC4)cc3)CO2)Cn2cncn2)c(cc(Cl)cc1)Cl,non-penetrating
+262,C1([C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)N)CO)[C@@H](C[C@@H]([C@H]1O[C@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CN)N)N)O,non-penetrating
+263,c1([C@@]2(O[C@@H](COc3ccc(N4CCN(C(C)=O)CC4)cc3)CO2)Cn2ccnc2)c(cc(Cl)cc1)Cl,non-penetrating
+264,c1(cc(ccc1)[C@@H](C(O)=O)C)C(c1ccccc1)=O,penetrating
+265,n12c([C@H](C(O)=O)CC2)ccc1C(c1ccccc1)=O,non-penetrating
+266,c12c3c(N4CCN(C)CC4)c(F)cc1c(c(C(O)=O)cn2[C@@H](C)CO3)=O,penetrating
+267,O[C@@H]([C@@H]([C@@H](CO)O)O)[C@@H](CO)O,non-penetrating
+268,[C+](c1ccccc1)(c1ccccc1)(C(O[C@@H]1C[N+](CCC1)(C)C)=O)O,non-penetrating
+269,c1(cc(ccc1)O)[C@H]([C@H](C)N)O,non-penetrating
+270,c12c(ncc(n1)CN(c1ccc(C(N[C@@H](CCC(O)=O)C(O)=O)=O)cc1)C)nc(N)nc2N,non-penetrating
+271,c1(ccc(CCOC)cc1)OC[C@@H](CNC(C)C)O,penetrating
+272,n1(c(cnc1C)[N+](=O)=[O-])CCO,penetrating
+273,C1=2[C@H]([C@H]3[C@]([C@@](C#CC)(O)CC3)(C)C[C@@H]1c1ccc(N(C)C)cc1)CCC=1C2CCC(C1)=O,non-penetrating
+274,C1[C@@H]2[C@](C(=C3C(c4c(ccc(c4C[C@@H]13)N(C)C)O)=O)O)(C(C(C(N)=O)=C([C@H]2N(C)C)O)=O)O,penetrating
+275,c1(C(NCCN2CCOCC2)=O)ccc(Cl)cc1,penetrating
+276,C1(c2c(Oc3c1cccc3)cccc2)C(OCC[N+](C(C)C)(C(C)C)C)=O,non-penetrating
+277,c1(cnccn1)C(N)=O,penetrating
+278,c1(OC(N(C)C)=O)c[n+](ccc1)C,penetrating
+279,c1(c2ccc(Cl)cc2)c(nc(N)nc1N)CC,penetrating
+280,c12c([C@H]([C@H]3[N@@]4C[C@H](C=C)[C@H](C3)CC4)O)ccnc1ccc(c2)OC,non-penetrating
+281,n1([C@@H]2O[C@H](CO)[C@H]([C@H]2O)O)nc(C(N)=O)cn1,penetrating
+282,C([C@@H](C[C@@H]([C@H](Cc1ccccc1)NC(OCc1cncs1)=O)O)NC([C@@H](NC(N(Cc1nc(C(C)C)sc1)C)=O)C(C)C)=O)c1ccccc1,non-penetrating
+283,C1[N@]([C@@H](C[C@@H]2CCCC[C@H]12)C(NC(C)(C)C)=O)C[C@H]([C@H](Cc1ccccc1)NC([C@@H](NC(c1nc2c(cccc2)cc1)=O)CC(N)=O)=O)O,non-penetrating
+284,C(C(F)(F)F)(C(F)(F)F)OCF,penetrating
+285,C1(C(C(C(I)[C-](C1I)NC(C)=O)C(=O)O)I)NC(C)=O,non-penetrating
+286,c1([C@@H](CNC(C)C)O)ccc(NS(C)(=O)=O)cc1,penetrating
+287,n1([C@@H]2O[C@H](CO)C=C2)c([nH]c(=O)c(c1)C)=O,penetrating
+288,O([C@@H]1[C@]([C@H](C)O[C@H]1O[C@H]1[C@@H]([C@H]([C@H](NC(N)=[NH2])[C@H]([C@@H]1O)O)O)NC(N)=[NH2])(C=O)O)[C@H]1[C@H]([C@@H]([C@@H](O)[C@@H](O1)CO)O)NC,non-penetrating
+289,c1(S(Nc2ncccn2)(=O)=O)ccc(N)cc1,penetrating
+290,c1(S(Nc2c(c(C)no2)C)(=O)=O)ccc(N)cc1,penetrating
+291,c1(S(Nc2cc(C)on2)(=O)=O)ccc(N)cc1,penetrating
+292,c12c(c(c3CCCCc3n1)N)cccc2,penetrating
+293,C(=C(/c1ccccc1)CC)(\c1ccc(OCCN(C)C)cc1)c1ccccc1,penetrating
+294,c12C(c3ccccc3)=N[C@@H](O)C(N(c1ccc(c2)Cl)C)=O,penetrating
+295,N12[C@@H]([C@@H](NC([C@@H](c3ccsc3)C(=O)O)=O)C2=O)SC(C)(C)[C@@-]1C(=O)O,penetrating
+296,c12c(c(n3Cc4c(c3c2)nc2ccc(c(c2c4)CN(C)C)O)=O)COC([C@@]1(CC)O)=O,penetrating
+297,n1([C@@H]2O[C@H](CO)CC2)c(nc(N)cc1)=O,penetrating
+298,c12c(noc1cccc2)CS(N)(=O)=O,penetrating
+299,C(=O)(O)[C@@H]1[C@@H]2O[C@@](C[C@H]1O)(O)C[C@H](O)C[C@H](O)[C@H](O)CC[C@H](O)C[C@@H](O)CC(=O)O[C@H](C)[C@H](C)[C@@H]([C@H](C=CC=CC=CC=CC=CC=CC=C[C@@H](C2)O[C@@H]1[C@@H](O)[C@H](N)[C@H]([C@@H](O1)C)O)C)O,non-penetrating
+300,C(=O)N1c2c(NC[C@H]1CNc1ccc(cc1)C(N[C@@H](CCC(=O)[O-])C([O-])=O)=O)nc(nc2O)N,penetrating
+301,[N-]12[C@H](SCC(=C1C(=O)[O-])C[n+]1ccccc1)[C@@H](C2=O)CC(\C(c1csc(n1)N)=N/OC(C(=O)O)(C)C)=O,penetrating
+302,c1cccc(c1)C[C@H](C)N,penetrating
+303,Nc1c(F)cnc(n1)O,penetrating
+304,C1CCCC2(C1)O[C@H](CO2)CNC(N)=[NH2],non-penetrating
+305,O=C(N(CCCl)N=O)NC1CCCCC1,penetrating
+306,C(S([O-])(=O)=O)CS,non-penetrating
+307,O1[C@H]([C@H](NC(N(N=O)C)=O)[C@H]([C@@H]([C@H]1CO)O)O)O,non-penetrating
+308,O=C1[C@@H]2[C@H](c3c([C@@H]([C@H]2CO1)O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)O[C@H](OC2)c1cccs1)cc1c(c3)OCO1)c1cc(OC)c(c(c1)O)O,penetrating
+309,P(=S)(N1CC1)(N1CC1)N1CC1,penetrating
+310,c12cc3cc(c1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1C[C@]([C@H]([C@@H](O1)C)O)(C)N)Oc1c(cc([C@H]([C@H](C(N[C@H](C(N[C@H]3C(N[C@H]3C(N[C@@H]([C@@H](c4cc(c(O2)cc4)Cl)O)C(N[C@H](C(O)=O)c2cc(O)cc(O)c2c2cc3ccc2O)=O)=O)=O)=O)CC(N)=O)=O)NC([C@H](NC)CC(C)C)=O)O)cc1)Cl,non-penetrating
+311,n1cnc2c(c1N)ncn2[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O,penetrating
+312,CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(F)(F)F,penetrating
+313,c1(NCCSCc2oc(cc2)CN(C)C)[nH]cc(c1N(=O)=O)Cc1ccccc1,penetrating
+314,c12c(C(N(Cc3n1cnc3c1noc(n1)C(CO)(CO)C)C)=O)c(ccc2)Cl,non-penetrating
+315,Cc1nc(sc1)\[NH]=C(\N)N,penetrating
+316,c12c(C(N(Cc3n1cnc3c1noc(n1)C(O)(C)C)C)=O)c(ccc2)Cl,non-penetrating
+317,C1C(CCN(C1)C(NC1CCCCC1)=S)c1c[nH]cn1,penetrating
+318,C([C@@](C(O)=O)(NN)C)c1cc(c(O)cc1)O,non-penetrating
+319,c1(ccc(O)c(c1)O)CCN,non-penetrating
+320,c1(c(ccc(c1)C[C@@H](C(O)=O)N)O)O,penetrating
+321,c12c(c(cc(n2)C(F)(F)F)[C@@H]([C@H]2CCCCN2)O)cccc1C(F)(F)F,penetrating
+322,c12c3c(N4CCN(C)CC4)c(F)c(c1c(ccn2[C@H](C)CO3)=O)C(O)=O,penetrating
+323,c1(ccc2C(=NC[C@@H](N(C)c2c1)CNC(c1ccc(cc1)C)=O)c1ccc(cc1)F)C,penetrating
+324,C1C(C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](C[C@@H]1O)([C@H](CC2)C(CO)=O)C=O)C)=O,non-penetrating
+325,C[N@]1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c31,penetrating
+326,c1ccc2c(c1)n(c(n2)NC1CCN(CC1)CCc1ccc(cc1)OC)Cc1ccc(cc1)F,non-penetrating
+327,c1(cc(c(cc1)Cl)Cl)CC(N1CCCC[C@H]1CN1CCCC1)=O,penetrating
+328,c1(cc(c(cc1)Cl)Cl)CC(N1[C@@H](c2c(CC1)cccc2)CN1CCCC1)=O,penetrating
+329,c1(ccc(cc1)C(F)(F)F)CC(N1[C@@H](CCCC1)CN1CCCC1)=O,penetrating
+330,c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)scc2)CN1CCCC1)=O,penetrating
+331,c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)[nH]cn2)CN1CCCC1)=O,non-penetrating
+332,c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)ccs2)CN1CCCC1)=O,penetrating
+333,c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](CN2CCCC2)CC(CC1)(C)C)=O,penetrating
+334,CC(C)(C(O)=O)c1ccc(cc1)C(=O)CCCN1CCC(CC1)OC(c1ccccc1)c1ccccc1,non-penetrating
+335,c1c(ccc([C@@H](c2ccccc2)N2CCN(CC2)CCOCC(=O)O)c1)Cl,non-penetrating
+336,c1(c(cc2c(c1)n(cc(c2=O)C(O)=O)C1CC1)F)N1CCNCC1,non-penetrating
+337,C1C(C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](C[C@H]1O)([C@H](CC2)C(CO)=O)C)C)=O,non-penetrating
+338,C1C(C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](C[C@@H]1O)([C@](CC2)(C(CO)=O)O)C)C)=O,non-penetrating
+339,c1cn(CCO)c(CC)c(O)c1=O,non-penetrating
+340,c1cn(CCCCO)c(CC)c(O)c1=O,non-penetrating
+341,c1cn(c(c(c1=O)O)C)C,penetrating
+342,c1cn(CC)c(c(c1=O)O)C,penetrating
+343,c1cn(CCCC)c(C)c(O)c1=O,penetrating
+344,c1cn(CCCCCC)c(C)c(O)c1=O,penetrating
+345,c1cn(CCCCC)c(C)c(O)c1=O,penetrating
+346,c1cn(CCCO)c(C)c(O)c1=O,non-penetrating
+347,c1cn(CC)c(CC)c(c1=O)O,penetrating
+348,C[C@]12c3c(C[C@H]([C@H]1C)[N@](CC2)CC1CC1)ccc(c3)O,penetrating
+349,CN1CCN(CC1)c1cc2n(cc(C(O)=O)c(=O)c2cc1F)c1ccc(F)cc1,non-penetrating
+350,O(C(c1ccccc1)c1ccccc1)CCN(C)C,penetrating
+351,CN(C)CCO[C@@](C)(c1ccccc1)c1ccccn1,penetrating
+352,c1ccc([C@H](C[N@]2CC[C@H](C2)O)N(C(Cc2ccccc2N)=O)C)cc1,non-penetrating
+353,c1(c(cc2c(n1)n(cc(c2=O)C(O)=O)CC)F)N1CCNCC1,non-penetrating
+354,c1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C,penetrating
+355,CN1CCN(CC1)c1c(F)cc2c(=O)c(cn(CCF)c2c1F)C(O)=O,non-penetrating
+356,OCCN1CCN(CC\C=C2/c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1,penetrating
+357,C(=O)(O)c1c(NCc2ccco2)cc(c(c1)S(N)(=O)=O)Cl,non-penetrating
+358,c1(cc(c(cc1)Cl)Cl)CC(N1[C@@H](CN2CCCC2)CN(CC1)C(=O)C)=O,penetrating
+359,c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)occ2)CN1CCCC1)=O,penetrating
+360,c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN(CC1)C(=O)OC)CN1CCCC1)=O,penetrating
+361,c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN(CC1)C(=O)OCC)CN1CCCC1)=O,penetrating
+362,c1(CC(N2[C@H](CN(CC2)C(=O)OCCC)CN2CCCC2)=O)cc(c(cc1)Cl)Cl,penetrating
+363,c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)occ2)C[N@@]1C[C@@H](CC1)O)=O,penetrating
+364,c1(ccc(c(c1)Cl)Cl)CC(=O)N1[C@H](CN(C(=O)C)CC1)C[N@@]1C[C@H](O)CC1,non-penetrating
+365,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)ccc(C(F)(F)F)cc1,non-penetrating
+366,c1(ccc(cc1)SC)CC(N1[C@H](CN(CC1)C(=O)C)C[N@]1CC[C@H](C1)O)=O,non-penetrating
+367,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)cc(cc(c1)F)F,non-penetrating
+368,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)cc(ccc1)OC,non-penetrating
+369,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)ccc(N(=O)=O)cc1,non-penetrating
+370,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)ccc(OC)cc1,non-penetrating
+371,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)cc(ccc1)N(=O)=O,non-penetrating
+372,c1(ccccc1)CC(N1[C@H](CN(CC1)C(=O)C)C[N@]1CC[C@H](C1)O)=O,non-penetrating
+373,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)ccc([S@](=O)C)cc1,non-penetrating
+374,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)ccc(S(=O)(=O)C)cc1,non-penetrating
+375,CC(C)[C@@H](N(C)C(=O)Cc1ccc(c(c1)Cl)Cl)CN1CCCC1,penetrating
+376,c1(ccccc1)[C@H](CN1CCCC1)N(C(=O)Cc1ccc(c(c1)Cl)Cl)C,penetrating
+377,CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc1cc(C)on1,non-penetrating
+378,c1cc2c(cc1O)[C@]13[C@@H]([C@@H](C2)[N@@](CC=C)CC3)CCCC1,penetrating
+379,CCn1cc(C(O)=O)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c12,non-penetrating
+380,CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1,non-penetrating
+381,C1Cc2c(\C(c3c1cc(cc3)Cl)=C1/CCN(CC1)C(=O)OCC)nccc2,non-penetrating
+382,CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc1ncc(C)s1,non-penetrating
+383,c12[C@@]34[C@H]5[C@@H]([N@](CC=C)CC4)Cc2ccc(c1O[C@@H]3[C@@H](O)C=C5)O,penetrating
+384,c12[C@@]34[C@]5([C@@H]([N@](CC6CC6)CC4)Cc2ccc(c1O[C@@H]3C(=O)CC5)O)O,penetrating
+385,c1(c(cc2c(c1)n(cc(c2=O)C(O)=O)CC)F)N1CCNCC1,non-penetrating
+386,CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(C)CC1,non-penetrating
+387,c12c(Sc3c(N1CCCN1CCN(CC1)CCO)cc(cc3)Cl)cccc2,penetrating
+388,c1ccc2c(c1)C(=C(N(S2(=O)=O)C)C(Nc1ncccc1)=O)O,non-penetrating
+389,C1[C@H]2[C@H]([C@H]3[C@]([C@@H](C(C)=O)CC3)(C)C1)CCC=1[C@@]2(CCC(C1)=O)C,penetrating
+390,Oc1ccc2[nH]cc(CCCC[N@@]3CCC(=CC3)c3ccccc3)c2c1,penetrating
+391,c1ccc2N([C@H](CN3CCCC3)C)c3c(ccc(C(=O)NCCC)c3)Sc2c1,penetrating
+392,CN1CCN(CC1)c1c(F)cc2c(=O)c(cn3CCSc1c23)C(O)=O,non-penetrating
+393,CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)c1,non-penetrating
+394,c1(ccc(c(c1)Cl)Cl)CC(=O)N1[C@H](C[N@@](C)CC1)CN1CCCC1,penetrating
+395,c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN2CCCC2)c2n(CC1)ccn2)=O,penetrating
+396,c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](C[C@]2(CC1)NC(NC2=O)=O)CN1CCCC1)=O,non-penetrating
+397,c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](C[C@]2(CC1)C(NC(N2)=O)=O)CN1CCCC1)=O,non-penetrating
+398,c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](C[N@@]2C[C@@H](CC2)O)c2n(CC1)ccn2)=O,non-penetrating
+399,c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN2CCCC2)c2n(CC1)ncn2)=O,penetrating
+400,c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](C[N@@]2C[C@@H](CC2)O)C[N@](CC1)CCO)=O,non-penetrating
+401,c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](C[N@@]2C[C@@H](CC2)O)c2c(CC1)[nH]cn2)=O,non-penetrating
+402,c1ccc2nc(c(c(C(N[C@@H](CC)c3ccccc3)=O)c2c1)O)c1ccccc1,penetrating
+403,c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(nc2cc1)c1ccccc1)OCCCN(C)C,penetrating
+404,c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(nc2cc1)c1ccccc1)OCC(O)=O,non-penetrating
+405,c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(c3ccccc3)nc2cc1)OCCCC(O)=O,non-penetrating
+406,c1ccc2c(c(C(N[C@@H](CC)c3ccccc3)=O)c(OCCNC(Cc3c(cccc3)C(=O)O)=O)c(c3ccccc3)n2)c1,non-penetrating
+407,c1cc2c(c(OCCNC(Cc3ncccc3)=O)c(c3ccccc3)nc2cc1)C(N[C@@H](CC)c1ccccc1)=O,non-penetrating
+408,c1cc2c(c(c(c3ccccc3)nc2cc1)OCCNC([C@@H]1CCCN1)=O)C(=O)N[C@@H](CC)c1ccccc1,non-penetrating
+409,c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(nc2cc1)c1ccccc1)Cn1cncc1,non-penetrating
+410,c1(c(c(c2c(c1F)n(cc(c2=O)C(O)=O)C1CC1)N)F)N1C[C@@H](N[C@@H](C1)C)C,non-penetrating
+411,CCNCc1c(CSC)cnc(C)c1O,penetrating
+412,CN1C(=C(O)c2sccc2S1(=O)=O)C(=O)Nc1ccccn1,non-penetrating
+413,CC(C)(C)c1ccc(cc1)[C@H](O)CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1,non-penetrating
+414,C1C(C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)O)C)C)=O,penetrating
+415,C1CC[C@H]([C@@H](N(C(Cc2ccc(c(c2)Cl)Cl)=O)C)C1)N1CCCC1,penetrating
diff --git a/data/Blood_Brain_Barrier_Penetration-Human.json b/data/Blood_Brain_Barrier_Penetration-Human.json
new file mode 100644
index 0000000..6aa5942
--- /dev/null
+++ b/data/Blood_Brain_Barrier_Penetration-Human.json
@@ -0,0 +1 @@
+{"species":"Human","endpoint":"Blood Brain Barrier Penetration","source":"http://cheminformatics.org/datasets/li/bbp2.smi","qmrf":{"name":"QMRF 5.4. Toxicokinetics.Blood-brain barrier penetration","group":"QMRF 5. Toxicokinetics"}}
diff --git a/data/Carcinogenicity-Mouse.json b/data/Carcinogenicity-Mouse.json
index 31263b1..eb68854 100644
--- a/data/Carcinogenicity-Mouse.json
+++ b/data/Carcinogenicity-Mouse.json
@@ -1 +1 @@
-{"species":"Mouse","endpoint":"Carcinogenicity","source":"https://pubchem.ncbi.nlm.nih.gov/rest/pug/assay/aid/1199","qmrf":null,"warnings":["Ignoring CID 345512/ SMILES CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3C)C, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '345512', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Ignoring CID 3068143/ SMILES CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Cl.Cl, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '3068143', all entries are ignored.","Ignoring CID 441411/ SMILES CNCC(C1=CC(=C(C=C1)O)O)O.Cl, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '441411', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Ignoring CID 5284449/ SMILES C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.O.Cl.Cl, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '5284449', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Ignoring CID 3000603/ SMILES C1C(C(OC1N2C=NC3=C2NC(=NC3=S)N)CO)O, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '3000603', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored."]}
+{"species":"Mouse","endpoint":"Carcinogenicity","source":"https://pubchem.ncbi.nlm.nih.gov/bioassay/1199","qmrf":{"group":"QMRF 4.12. Carcinogenicity","name":"OECD 451 Carcinogenicity Studies"},"warnings":["Ignoring CID 345512/ SMILES CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3C)C, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '345512', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Ignoring CID 3068143/ SMILES CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Cl.Cl, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '3068143', all entries are ignored.","Ignoring CID 441411/ SMILES CNCC(C1=CC(=C(C=C1)O)O)O.Cl, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '441411', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Ignoring CID 5284449/ SMILES C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.O.Cl.Cl, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '5284449', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Ignoring CID 3000603/ SMILES C1C(C(OC1N2C=NC3=C2NC(=NC3=S)N)CO)O, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '3000603', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored."]}
diff --git a/data/Carcinogenicity-Mouse_(TD50).csv b/data/Carcinogenicity-Mouse_(TD50).csv
new file mode 100644
index 0000000..64cabb4
--- /dev/null
+++ b/data/Carcinogenicity-Mouse_(TD50).csv
@@ -0,0 +1,436 @@
+SID,SMILES,-log10(Carcinogenicity-Mouse_(TD50) [mmol/kg-bw/day])
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+48413279,C1=CC=C(C=C1)C(=O)NN,1.1524273408578878
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+48413283,C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)O,-0.7902851640332417
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+48413287,C1=CC=C(C=C1)C[N+]2=NOC(=C2CC(=O)N)[O-],1.359518563029578
+48413291,CC(C)(CCCOC1=CC(=C(C=C1)OCCCC(C)(C)C(=O)O)C2=CC=CC=C2)C(=O)O,0.9030899869919435
+48413292,C1=CC=C(C=C1)C2=CC=CC=C2N.Cl,-0.7363965022766424
+48413293,C(C(CO)(CBr)CBr)O,0.2814983111327258
+48413296,CC(CCl)OC(C)CCl,-0.04921802267018165
+48413297,C(CCl)OCCCl,1.087246696328677
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+48413301,C1=CC(=CC=C1COCCl)COCCl,1.8794260687941502
+48413302,C(OCCl)Cl,2.8013429130455774
+48413307,C(CO)N(CCO)C(=S)[S-].[K+],0.7644715530924511
+48413313,C1=CC=C(C=C1)NN=C2C(=CC3=CC(=C(C(=C3C2=O)N)N=NC4=CC=C(C=C4)C5=CC=C(C=C5)N=NC6=C(C=C(C=C6)N)N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+],1.0381045263321496
+48413316,C1=CC(=C(C=C1C2=CC(=C(C=C2)NN=C3C(=CC4=CC(=CC(=C4C3=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-])O)O)NN=C5C(=CC6=CC(=CC(=C6C5=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Cu].[Cu],0.10347378251044466
+48413320,CNC1=C(C=C(C=C1)N(CCO)CCO)[N+](=O)[O-],0.4710832997223452
+48413320,CNC1=C(C=C(C=C1)N(CCO)CCO)[N+](=O)[O-],0.4710832997223452
+48413325,[O-]Br(=O)=O.[K+],0.4921441283041691
+48413328,C(Cl)(Cl)Br,0.5361070110140927
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+48413330,C(CBr)O,0.21538270736712464
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+48413374,C1C=CCC2C1C(=O)N(C2=O)SC(C(Cl)Cl)(Cl)Cl,0.2924298239020636
+48413375,C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)Cl,-0.8463371121298052
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+48413377,C1=CC=C(C=C1)NNC(=O)N,-0.03742649794062367
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+48413395,C(C(Cl)(Cl)Cl)(O)O,0.2189630613788682
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+48413418,C1=CC(=C(C=C1Cl)N)N,-0.9731278535996987
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+48413427,C(C=O)Cl,0.3372421683184259
+48413431,C1=CC(=CC=C1N)Cl.Cl,0.2628073572952627
+48413434,CCOC(=O)C(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O,0.5391021572434522
+48413435,C(Cl)(Br)Br,0.175874166083451
+48413437,CCCl,-1.4487063199050798
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+48413491,C1=CC=C(C=C1)N(N=O)[O-].[NH4+],-0.5763413502057928
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+48414641,CC1=CC(=C(C=C1)N)C.Cl,1.1040252676409354
+48414642,CC1=CC(=C(C=C1)C)N.Cl,-0.5987905067631151
+48414643,CC1=CC(=NNC2=CC=C(C=C2)NC(=O)C)C(=O)C=C1,-0.5786392099680724
+48414647,C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C(=O)C6=CC=CC=C65)C2=O,-1.515873843711679
+48414653,CC1CCCC(=O)CCCC=CC2=CC(=CC(=C2C(=O)O1)O)O,0.9100948885606021
diff --git a/data/Carcinogenicity-Mouse_(TD50).json b/data/Carcinogenicity-Mouse_(TD50).json
new file mode 100644
index 0000000..5ff9625
--- /dev/null
+++ b/data/Carcinogenicity-Mouse_(TD50).json
@@ -0,0 +1 @@
+{"species":"Mouse (TD50)","endpoint":"Carcinogenicity","source":"https://pubchem.ncbi.nlm.nih.gov/bioassay/1199","unit":"mmol/kg-bw/day","qmrf":{"group":"QMRF 4.12. Carcinogenicity","name":"OECD 451 Carcinogenicity Studies"},"warnings":["Ignoring CID 11074431/ SMILES CC1=CC(=O)[N-]S(=O)(=O)O1.[K+], because PubChem activity is ''.","Ignoring CID 1989/ SMILES CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2, because PubChem activity is ''.","Ignoring CID 6342/ SMILES CC#N, because PubChem activity is ''.","Ignoring CID 36868/ SMILES CC(=O)OC(C=C)C1=CC2=C(C=C1)OCO2, because PubChem activity is ''.","Ignoring CID 122903/ SMILES CC1=CC(=O)C(C(=O)O1)C(=O)C, because PubChem activity is ''.","Ignoring CID 2018/ SMILES CC(=O)NC1=CC=C(C=C1)CC(=O)O, because PubChem activity is ''.","Ignoring CID 7847/ SMILES C=CC=O, because PubChem activity is ''.","Ignoring CID 345512/ SMILES CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3C)C, because PubChem activity is ''.","Ignoring CID 12364/ SMILES C(CCC(=O)N)CC(=O)N, because PubChem activity is ''.","Ignoring CID 14403/ SMILES COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1, because PubChem activity is ''.","Ignoring CID 14421/ SMILES COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1, because PubChem activity is ''.","Ignoring CID 9570071/ SMILES CC(C)(C=NOC(=O)NC)SC, because PubChem activity is ''.","Ignoring CID 7850/ SMILES C=CCCl, because PubChem activity is ''.","Ignoring CID 5971/ SMILES C=CCN=C=S, because PubChem activity is ''.","Ignoring CID 24856/ SMILES [O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[K+], because PubChem activity is ''.","Ignoring CID 8588/ SMILES CCN1C2=C(C=C(C=C2)N)C3=CC=CC=C31, because PubChem activity is ''.","Ignoring CID 3613389/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])N)O, because PubChem activity is ''.","Ignoring CID 4984721/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])O)N, because PubChem activity is ''.","Ignoring CID 3417419/ SMILES C1=CC(=C(C=C1N)[N+](=O)[O-])O, because PubChem activity is ''.","Ignoring CID 8486/ SMILES C1=C(SC(=N1)N)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 7340/ SMILES CC1=CC=CC=C1N=NC2=CC(=C(C=C2)N)C, because PubChem activity is ''.","Ignoring CID 17083/ SMILES C(CCCCCN)CCCCC(=O)O, because PubChem activity is ''.","Ignoring CID 25517/ SMILES [NH4+].[Cl-], because PubChem activity is ''.","Ignoring CID 14923/ SMILES [NH4+].[OH-], because PubChem activity is ''.","Ignoring CID 6055/ SMILES CC(CC1=CC=CC=C1)N.CC(CC1=CC=CC=C1)N.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 23565/ SMILES CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C.O.O.O, because PubChem activity is ''.","Ignoring CID 1549040/ SMILES CC=CC1=CC=C(C=C1)OC, because PubChem activity is ''.","Ignoring CID 7057995/ SMILES C(C(C1C(C2C(O1)OC(O2)C(Cl)(Cl)Cl)O)O)O, because PubChem activity is ''.","Ignoring CID 7541/ SMILES C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 8870/ SMILES C1=CC=C(C=C1)N.Cl, because PubChem activity is ''.","Ignoring CID 2734956/ SMILES COC1=CC=C(C=C1)N.Cl, because PubChem activity is ''.","Ignoring CID 227/ SMILES C1=CC=C(C(=C1)C(=O)O)N, because PubChem activity is ''.","Ignoring CID 6780/ SMILES C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O, because PubChem activity is ''.","Ignoring CID 16682736/ SMILES C12C(O[Sb]3OC(C(O[Sb](O1)OC2=O)C(=O)[O-])C(=O)O3)C(=O)[O-].O.O.O.[K+].[K+], because PubChem activity is ''.","Ignoring CID 40470/ SMILES C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 518605/ SMILES O1[As]2O[As]3O[As]1O[As](O2)O3, because PubChem activity is ''.","Ignoring CID 443495/ SMILES [O-][As]=O.[Na+], because PubChem activity is ''.","Ignoring CID 54670067/ SMILES C(C(C1C(=C(C(=O)O1)O)O)O)O, because PubChem activity is ''.","Ignoring CID 2244/ SMILES CC(=O)OC1=CC=CC=C1C(=O)O, because PubChem activity is ''.","Ignoring CID 2247/ SMILES COC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F, because PubChem activity is ''.","Ignoring CID 2256/ SMILES CCNC1=NC(=NC(=N1)Cl)NC(C)C, because PubChem activity is ''.","Ignoring CID 65948/ SMILES CC1=C(C(C(=C(N1)N)C(=O)OC2CN(C2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC(C)C, because PubChem activity is ''.","Ignoring CID 2268/ SMILES COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1, because PubChem activity is ''.","Ignoring CID 2272/ SMILES C1=CC=C(C=C1)N=NC2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 10980/ SMILES CC(=O)[O-].CC(=O)[O-].[Ba+2], because PubChem activity is ''.","Ignoring CID 5284346/ SMILES O.O.[Cl-].[Cl-].[Ba+2], because PubChem activity is ''.","Ignoring CID 6109982/ SMILES C1=CC(=CC=C1C(=O)O)NN=C2C=CC(=O)C(=C2)C(=O)O, because PubChem activity is ''.","Ignoring CID 3706633/ SMILES C1=CC=C(C=C1)S(=O)(=O)NNC(=S)N, because PubChem activity is ''.","Ignoring CID 517055/ SMILES C1=CC=C(C=C1)C(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 7064/ SMILES C1=CC=C(C=C1)C2=NC(=NC(=N2)N)N, because PubChem activity is ''.","Ignoring CID 8400/ SMILES C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O, because PubChem activity is ''.","Ignoring CID 8447/ SMILES C1=CC=C2C(=C1)N=C(S2)SSC3=NC4=CC=CC=C4S3, because PubChem activity is ''.","Ignoring CID 7220/ SMILES C1=CC2=NNN=C2C=C1, because PubChem activity is ''.","Could not retrieve SMILES for CID '11074431', all entries are ignored.","Could not retrieve SMILES for CID '1989', all entries are ignored.","Could not retrieve SMILES for CID '6342', all entries are ignored.","Could not retrieve SMILES for CID '36868', all entries are ignored.","Could not retrieve SMILES for CID '122903', all entries are ignored.","Could not retrieve SMILES for CID '2018', all entries are ignored.","Could not retrieve SMILES for CID '7847', all entries are ignored.","Could not retrieve SMILES for CID '345512', all entries are ignored.","Could not retrieve SMILES for CID '12364', all entries are ignored.","Could not retrieve SMILES for CID '14403', all entries are ignored.","Could not retrieve SMILES for CID '14421', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '9570071', all entries are ignored.","Could not retrieve SMILES for CID '7850', all entries are ignored.","Could not retrieve SMILES for CID '5971', all entries are ignored.","Could not retrieve SMILES for CID '24856', all entries are ignored.","Could not retrieve SMILES for CID '8588', all entries are ignored.","Could not retrieve SMILES for CID '3613389', all entries are ignored.","Could not retrieve SMILES for CID '4984721', all entries are ignored.","Could not retrieve SMILES for CID '3417419', all entries are ignored.","Could not retrieve SMILES for CID '8486', all entries are ignored.","Could not retrieve SMILES for CID '7340', all entries are ignored.","Could not retrieve SMILES for CID '17083', all entries are ignored.","Could not retrieve SMILES for CID '25517', all entries are ignored.","Could not retrieve SMILES for CID '14923', all entries are ignored.","Could not retrieve SMILES for CID '6055', all entries are ignored.","Could not retrieve SMILES for CID '23565', all entries are ignored.","Could not retrieve SMILES for CID '1549040', all entries are ignored.","Could not retrieve SMILES for CID '7057995', all entries are ignored.","Could not retrieve SMILES for CID '7541', all entries are ignored.","Could not retrieve SMILES for CID '8870', all entries are ignored.","Could not retrieve SMILES for CID '2734956', all entries are ignored.","Could not retrieve SMILES for CID '227', all entries are ignored.","Could not retrieve SMILES for CID '6780', all entries are ignored.","Could not retrieve SMILES for CID '16682736', all entries are ignored.","Could not retrieve SMILES for CID '40470', all entries are ignored.","Could not retrieve SMILES for CID '518605', all entries are ignored.","Could not retrieve SMILES for CID '443495', all entries are ignored.","Could not retrieve SMILES for CID '54670067', all entries are ignored.","Could not retrieve SMILES for CID '2244', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '2247', all entries are ignored.","Could not retrieve SMILES for CID '2256', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '65948', all entries are ignored.","Could not retrieve SMILES for CID '2268', all entries are ignored.","Could not retrieve SMILES for CID '2272', all entries are ignored.","Could not retrieve SMILES for CID '10980', all entries are ignored.","Could not retrieve SMILES for CID '5284346', all entries are ignored.","Could not retrieve SMILES for CID '6109982', all entries are ignored.","Could not retrieve SMILES for CID '3706633', all entries are ignored.","Could not retrieve SMILES for CID '517055', all entries are ignored.","Could not retrieve SMILES for CID '7064', all entries are ignored.","Could not retrieve SMILES for CID '8400', all entries are ignored.","Could not retrieve SMILES for CID '8447', all entries are ignored.","Could not retrieve SMILES for CID '7220', all entries are ignored.","Ignoring CID 244/ SMILES C1=CC=C(C=C1)CO, because PubChem activity is ''.","Ignoring CID 26077/ SMILES [Be+2].[O-]S(=O)(=O)[O-], because PubChem activity is ''.","Ignoring CID 5281872/ SMILES CC1=C(C=CC=C1COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)C3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 7095/ SMILES C1=CC=C(C=C1)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 93038/ SMILES CC1CC(CC(C1)(OOC(C)(C)C)OOC(C)(C)C)(C)C, because PubChem activity is ''.","Ignoring CID 99518/ SMILES C(CCOCCl)COCCl, because PubChem activity is ''.","Ignoring CID 3085116/ SMILES C(CCCOCCl)CCOCCl, because PubChem activity is ''.","Ignoring CID 560564/ SMILES CN(C)C(=S)S[Bi](SC(=S)N(C)C)SC(=S)N(C)C, because PubChem activity is ''.","Ignoring CID 6623/ SMILES CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O, because PubChem activity is ''.","Ignoring CID 5359750/ SMILES CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)[O-])C=C(C(=NNC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])C2=O)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 17190/ SMILES C1=CC(=C2C(=C1N)C(=O)C3=C(C=CC(=C3C2=O)N)N)N, because PubChem activity is ''.","Ignoring CID 19700/ SMILES CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 5284351/ SMILES C1=CC2=C(C=C1S(=O)(=O)[O-])C(=O)C(=C3C(=O)C4=C(N3)C=CC(=C4)S(=O)(=O)[O-])N2.[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 36383/ SMILES C1=CC(=C(C=C1N(CCO)CCO)[N+](=O)[O-])NCCO, because PubChem activity is ''.","Ignoring CID 7628/ SMILES B(O)(O)O, because PubChem activity is ''.","Ignoring CID 105131/ SMILES C(C=O)Br, because PubChem activity is ''.","Ignoring CID 31100/ SMILES CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O.CS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 2347/ SMILES CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 8005/ SMILES CCCCCl, because PubChem activity is ''.","Ignoring CID 6950/ SMILES CCC(C)C1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 7184/ SMILES CCCCOC(=O)C1=CC=C(C=C1)O, because PubChem activity is ''.","Ignoring CID 16043/ SMILES CC(C)(C)C1=C(C=CC(=C1)O)O, because PubChem activity is ''.","Ignoring CID 11595/ SMILES CCCCNC(=O)N, because PubChem activity is ''.","Ignoring CID 7302/ SMILES C1CC(=O)OC1, because PubChem activity is ''.","Ignoring CID 10986/ SMILES CC(=O)[O-].CC(=O)[O-].[Cd+2], because PubChem activity is ''.","Ignoring CID 24633/ SMILES [Cl-].[Cl-].[Cd+2], because PubChem activity is ''.","Ignoring CID 5284357/ SMILES CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Cd+2], because PubChem activity is ''.","Ignoring CID 24962/ SMILES [O-]S(=O)(=O)[O-].[Cd+2], because PubChem activity is ''.","Ignoring CID 16211218/ SMILES O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Cd+2].[Cd+2].[Cd+2], because PubChem activity is ''.","Ignoring CID 2519/ SMILES CN1C=NC2=C1C(=O)N(C(=O)N2C)C, because PubChem activity is ''.","Ignoring CID 5280793/ SMILES CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C, because PubChem activity is ''.","Ignoring CID 7768/ SMILES C1CCC(=O)NCC1, because PubChem activity is ''.","Ignoring CID 6129/ SMILES CNC(=O)OC1=CC=CC2=CC=CC=C21, because PubChem activity is ''.","Ignoring CID 2566/ SMILES CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C, because PubChem activity is ''.","Ignoring CID 6488/ SMILES CCC(CC)(C(=O)NC(=O)N)Br, because PubChem activity is ''.","Ignoring CID 5280489/ SMILES CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C, because PubChem activity is ''.","Ignoring CID 16724/ SMILES CC1=CCC(CC1=O)C(=C)C, because PubChem activity is ''.","Ignoring CID 2663/ SMILES CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C, because PubChem activity is ''.","Ignoring CID 10133/ SMILES CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C, because PubChem activity is ''.","Ignoring CID 8371/ SMILES C1(=C(C(=O)C(=C(C1=O)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 5284361/ SMILES CCC(CCC(C(CC(C(C(CCl)Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 61532/ SMILES [O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]Cl.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 24526/ SMILES ClCl, because PubChem activity is ''.","Ignoring CID 9324/ SMILES CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)CCC34C)Cl)C)OC(=O)C, because PubChem activity is ''.","Ignoring CID 6/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl, because PubChem activity is ''.","Ignoring CID 22584/ SMILES C1=CC(=C(C=C1N)Cl)N.OS(=O)(=O)O, because PubChem activity is ''.","Could not retrieve SMILES for CID '244', all entries are ignored.","Could not retrieve SMILES for CID '26077', all entries are ignored.","Could not retrieve SMILES for CID '5281872', all entries are ignored.","Could not retrieve SMILES for CID '7095', all entries are ignored.","Could not retrieve SMILES for CID '93038', all entries are ignored.","Could not retrieve SMILES for CID '99518', all entries are ignored.","Could not retrieve SMILES for CID '3085116', all entries are ignored.","Could not retrieve SMILES for CID '560564', all entries are ignored.","Could not retrieve SMILES for CID '6623', all entries are ignored.","Could not retrieve SMILES for CID '5359750', all entries are ignored.","Could not retrieve SMILES for CID '17190', all entries are ignored.","Could not retrieve SMILES for CID '19700', all entries are ignored.","Could not retrieve SMILES for CID '5284351', all entries are ignored.","Could not retrieve SMILES for CID '36383', all entries are ignored.","Could not retrieve SMILES for CID '7628', all entries are ignored.","Could not retrieve SMILES for CID '105131', all entries are ignored.","Could not retrieve SMILES for CID '31100', all entries are ignored.","Could not retrieve SMILES for CID '2347', all entries are ignored.","Could not retrieve SMILES for CID '8005', all entries are ignored.","Could not retrieve SMILES for CID '6950', all entries are ignored.","Could not retrieve SMILES for CID '7184', all entries are ignored.","Could not retrieve SMILES for CID '16043', all entries are ignored.","Could not retrieve SMILES for CID '11595', all entries are ignored.","Could not retrieve SMILES for CID '7302', all entries are ignored.","Could not retrieve SMILES for CID '10986', all entries are ignored.","Could not retrieve SMILES for CID '24633', all entries are ignored.","Could not retrieve SMILES for CID '5284357', all entries are ignored.","Could not retrieve SMILES for CID '24962', all entries are ignored.","Could not retrieve SMILES for CID '16211218', all entries are ignored.","Could not retrieve SMILES for CID '2519', all entries are ignored.","Could not retrieve SMILES for CID '5280793', all entries are ignored.","Could not retrieve SMILES for CID '7768', all entries are ignored.","Could not retrieve SMILES for CID '6129', all entries are ignored.","Could not retrieve SMILES for CID '2566', all entries are ignored.","Could not retrieve SMILES for CID '6488', all entries are ignored.","Could not retrieve SMILES for CID '5280489', all entries are ignored.","Could not retrieve SMILES for CID '16724', all entries are ignored.","Could not retrieve SMILES for CID '2663', all entries are ignored.","Could not retrieve SMILES for CID '10133', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '8371', all entries are ignored.","Could not retrieve SMILES for CID '5284361', all entries are ignored.","Could not retrieve SMILES for CID '61532', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '24526', all entries are ignored.","Could not retrieve SMILES for CID '9324', all entries are ignored.","Could not retrieve SMILES for CID '6', all entries are ignored.","Could not retrieve SMILES for CID '22584', all entries are ignored.","Ignoring CID 31370/ SMILES CC(CCl)O, because PubChem activity is ''.","Ignoring CID 7255/ SMILES CC1=C(C=C(C=C1)N)Cl, because PubChem activity is ''.","Ignoring CID 10757/ SMILES C1=CC=C(C=C1)C(=O)CCl, because PubChem activity is ''.","Ignoring CID 8805/ SMILES CC(=O)NC1=CC=C(C=C1)C(=O)CCl, because PubChem activity is ''.","Ignoring CID 7812/ SMILES C1=CC(=CC=C1N)Cl, because PubChem activity is ''.","Ignoring CID 17604/ SMILES C1=CC=C(C(=C1)C=C(C#N)C#N)Cl, because PubChem activity is ''.","Ignoring CID 7964/ SMILES C1=CC=C(C=C1)Cl, because PubChem activity is ''.","Ignoring CID 6372/ SMILES C(F)(F)Cl, because PubChem activity is ''.","Ignoring CID 13836/ SMILES C[N+](C)(C)CCCl.[Cl-], because PubChem activity is ''.","Ignoring CID 23392/ SMILES C1=CC=NC(=C1)CCl.Cl, because PubChem activity is ''.","Ignoring CID 6635/ SMILES C1=CC(=CC=C1OS(=O)(=O)C2=CC=C(C=C2)Cl)Cl, because PubChem activity is ''.","Ignoring CID 8800/ SMILES CN(C)C(=O)NC1=CC=C(C=C1)Cl, because PubChem activity is ''.","Ignoring CID 6423/ SMILES C([N+](=O)[O-])(Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 15910/ SMILES C(#N)C1=C(C(=C(C(=C1Cl)Cl)Cl)C#N)Cl, because PubChem activity is ''.","Ignoring CID 5284366/ SMILES C[NH+](C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=CC(=O)[O-])C(=O)O, because PubChem activity is ''.","Ignoring CID 2727/ SMILES CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl, because PubChem activity is ''.","Ignoring CID 6536776/ SMILES C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])NN=C3C=C(C(=O)C(=NNC4=CC=C(C5=CC=CC=C54)S(=O)(=O)[O-])C3=O)CO.[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 6209/ SMILES C[N+](C)(C)CCO.[Cl-], because PubChem activity is ''.","Ignoring CID 14012/ SMILES CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Cr+3], because PubChem activity is ''.","Ignoring CID 2756/ SMILES CC1=C(N=CN1)CSCCNC(=NC)NC#N, because PubChem activity is ''.","Ignoring CID 637511/ SMILES C1=CC=C(C=C1)C=CC=O, because PubChem activity is ''.","Ignoring CID 638011/ SMILES CC(=CCCC(=CC=O)C)C, because PubChem activity is ''.","Ignoring CID 2796/ SMILES CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl, because PubChem activity is ''.","Ignoring CID 3033832/ SMILES CCN(CC)CCOC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)Cl)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O, because PubChem activity is ''.","Ignoring CID 14992/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O.C(CO)N, because PubChem activity is ''.","Ignoring CID 5284371/ SMILES CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O, because PubChem activity is ''.","Ignoring CID 63257/ SMILES CC1=CC2=C(C=C1)C(=NC(=O)N2C(C)C)C3=CC(=CC=C3)O, because PubChem activity is ''.","Ignoring CID 472181/ SMILES CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Cu+2], because PubChem activity is ''.","Ignoring CID 4403158/ SMILES C1=CC2=C(C(=C1)O)N=CC=C2.C1=CC2=C(C(=C1)O)N=CC=C2.[Cu], because PubChem activity is ''.","Ignoring CID 2871/ SMILES CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C, because PubChem activity is ''.","Ignoring CID 7610/ SMILES CC1=C(C=CC(=C1)OC)N, because PubChem activity is ''.","Ignoring CID 444041/ SMILES C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)O, because PubChem activity is ''.","Ignoring CID 7967/ SMILES C1CCC(=O)CC1, because PubChem activity is ''.","Ignoring CID 7232/ SMILES C1CCC(CC1)NSC2=NC3=CC=CC=C3S2, because PubChem activity is ''.","Ignoring CID 2723770/ SMILES C1CCC(CC1)N.Cl, because PubChem activity is ''.","Ignoring CID 88275/ SMILES C1CCC(CC1)N.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 5284373/ SMILES CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C, because PubChem activity is ''.","Ignoring CID 23665583/ SMILES COC1=CC=C(C=C1)C(=O)C(=CC(=O)[O-])Br.[Na+], because PubChem activity is ''.","Ignoring CID 2955/ SMILES C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N, because PubChem activity is ''.","Ignoring CID 4211/ SMILES C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 14410/ SMILES C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br, because PubChem activity is ''.","Ignoring CID 12594/ SMILES CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)OS(=O)(=O)O)C, because PubChem activity is ''.","Ignoring CID 40585/ SMILES CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C, because PubChem activity is ''.","Ignoring CID 6321385/ SMILES CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO, because PubChem activity is ''.","Ignoring CID 72884/ SMILES CC(=O)NNC(=O)C, because PubChem activity is ''.","Ignoring CID 8560/ SMILES C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C, because PubChem activity is ''.","Ignoring CID 5284377/ SMILES C1=CC(=C(C=C1N)S(=O)(=O)[O-])C=CC2=C(C=C(C=C2)N)S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 10855/ SMILES C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)N, because PubChem activity is ''.","Ignoring CID 69917/ SMILES C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)N)N, because PubChem activity is ''.","Ignoring CID 27324/ SMILES CC1=C(C=CC=C1N)N.Cl.Cl, because PubChem activity is ''.","Ignoring CID 22856/ SMILES CC1=C(C=CC(=C1)N)N.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 3016/ SMILES CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 3017/ SMILES CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C, because PubChem activity is ''.","Ignoring CID 9216/ SMILES C1=CC=C2C(=C1)OC3=CC=CC=C3O2, because PubChem activity is ''.","Could not retrieve SMILES for CID '31370', all entries are ignored.","Could not retrieve SMILES for CID '7255', all entries are ignored.","Could not retrieve SMILES for CID '10757', all entries are ignored.","Could not retrieve SMILES for CID '8805', all entries are ignored.","Could not retrieve SMILES for CID '7812', all entries are ignored.","Could not retrieve SMILES for CID '17604', all entries are ignored.","Could not retrieve SMILES for CID '7964', all entries are ignored.","Could not retrieve SMILES for CID '6372', all entries are ignored.","Could not retrieve SMILES for CID '13836', all entries are ignored.","Could not retrieve SMILES for CID '23392', all entries are ignored.","Could not retrieve SMILES for CID '6635', all entries are ignored.","Could not retrieve SMILES for CID '8800', all entries are ignored.","Could not retrieve SMILES for CID '6423', all entries are ignored.","Could not retrieve SMILES for CID '15910', all entries are ignored.","Could not retrieve SMILES for CID '5284366', all entries are ignored.","Could not retrieve SMILES for CID '2727', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '6536776', all entries are ignored.","Could not retrieve SMILES for CID '6209', all entries are ignored.","Could not retrieve SMILES for CID '14012', all entries are ignored.","Could not retrieve SMILES for CID '2756', all entries are ignored.","Could not retrieve SMILES for CID '637511', all entries are ignored.","Could not retrieve SMILES for CID '638011', all entries are ignored.","Could not retrieve SMILES for CID '2796', all entries are ignored.","Could not retrieve SMILES for CID '3033832', all entries are ignored.","Could not retrieve SMILES for CID '14992', all entries are ignored.","Could not retrieve SMILES for CID '5284371', all entries are ignored.","Could not retrieve SMILES for CID '63257', all entries are ignored.","Could not retrieve SMILES for CID '472181', all entries are ignored.","Could not retrieve SMILES for CID '4403158', all entries are ignored.","Could not retrieve SMILES for CID '2871', all entries are ignored.","Could not retrieve SMILES for CID '7610', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '444041', all entries are ignored.","Could not retrieve SMILES for CID '7967', all entries are ignored.","Could not retrieve SMILES for CID '7232', all entries are ignored.","Could not retrieve SMILES for CID '2723770', all entries are ignored.","Could not retrieve SMILES for CID '88275', all entries are ignored.","Could not retrieve SMILES for CID '5284373', all entries are ignored.","Could not retrieve SMILES for CID '23665583', all entries are ignored.","Could not retrieve SMILES for CID '2955', all entries are ignored.","Could not retrieve SMILES for CID '4211', all entries are ignored.","Could not retrieve SMILES for CID '14410', all entries are ignored.","Could not retrieve SMILES for CID '12594', all entries are ignored.","Could not retrieve SMILES for CID '40585', all entries are ignored.","Could not retrieve SMILES for CID '6321385', all entries are ignored.","Could not retrieve SMILES for CID '72884', all entries are ignored.","Could not retrieve SMILES for CID '8560', all entries are ignored.","Could not retrieve SMILES for CID '5284377', all entries are ignored.","Could not retrieve SMILES for CID '10855', all entries are ignored.","Could not retrieve SMILES for CID '69917', all entries are ignored.","Could not retrieve SMILES for CID '27324', all entries are ignored.","Could not retrieve SMILES for CID '22856', all entries are ignored.","Could not retrieve SMILES for CID '3016', all entries are ignored.","Could not retrieve SMILES for CID '3017', all entries are ignored.","Could not retrieve SMILES for CID '9216', all entries are ignored.","Ignoring CID 16682740/ SMILES CCCC[Sn](CCCC)(OC(=O)C)OC(=O)C, because PubChem activity is ''.","Ignoring CID 5284382/ SMILES C1COC(C(O1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 2771871/ SMILES C(=O)C(=C(C(=O)O)Cl)Cl, because PubChem activity is ''.","Ignoring CID 16560/ SMILES CC(=C)C(=O)NC1=CC(=C(C=C1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 8342/ SMILES C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)Cl, because PubChem activity is ''.","Ignoring CID 7430/ SMILES C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 7239/ SMILES C1=CC=C(C(=C1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 36613/ SMILES C1=CC2=C(C=C1Cl)OC3=C(O2)C=C(C=C3)Cl, because PubChem activity is ''.","Ignoring CID 6391/ SMILES C(F)(F)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 6625/ SMILES C1=CC(=CC=C1S(=O)(=O)C2=CC=C(C=C2)Cl)Cl, because PubChem activity is ''.","Ignoring CID 6365/ SMILES CC(Cl)Cl, because PubChem activity is ''.","Ignoring CID 8449/ SMILES C1=CC(=C(C=C1Cl)Cl)O, because PubChem activity is ''.","Ignoring CID 8427/ SMILES CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 97971/ SMILES CC(C(=O)O)OC1=C(C=CC(=C1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 1486/ SMILES C1=CC(=C(C=C1Cl)Cl)OCC(=O)O, because PubChem activity is ''.","Ignoring CID 7206/ SMILES CCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 61286/ SMILES CCCCC(CC)COC(=O)COC1=C(C=C(C=C1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 7173/ SMILES CC(C)OC(=O)COC1=C(C=C(C=C1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 3120/ SMILES CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 7327/ SMILES C1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)Cl)Cl, because PubChem activity is ''.","Ignoring CID 727200/ SMILES C1CCC(CC1)NC(=S)NC2CCCCC2, because PubChem activity is ''.","Ignoring CID 6673/ SMILES C1C2C3CC4C(C3C1C5C2O5)O4, because PubChem activity is ''.","Ignoring CID 557083/ SMILES C12C3C(C4C1C5(C(C3(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl)C6C2O6, because PubChem activity is ''.","Ignoring CID 98446/ SMILES CCOP(=O)(CC1CO1)OCC, because PubChem activity is ''.","Ignoring CID 4284/ SMILES CCN(CC)C(=O)C1=CC(=CC=C1)C, because PubChem activity is ''.","Ignoring CID 636417/ SMILES CCN(CC)CC#CC(C)(C)OC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O.O.Cl, because PubChem activity is ''.","Ignoring CID 2735009/ SMILES CCNC(=S)NCC, because PubChem activity is ''.","Ignoring CID 590836/ SMILES CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C, because PubChem activity is ''.","Ignoring CID 3082/ SMILES CNC(=O)CSP(=S)(OC)OC, because PubChem activity is ''.","Ignoring CID 13232/ SMILES CC1CC(OC(O1)C)OC(=O)C, because PubChem activity is ''.","Ignoring CID 5284385/ SMILES COC1=CC(=C(C=C1)N)OC.Cl, because PubChem activity is ''.","Ignoring CID 7069/ SMILES COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)OC)N=C=O, because PubChem activity is ''.","Ignoring CID 6327114/ SMILES CO[P+](=O)OC, because PubChem activity is ''.","Ignoring CID 12958/ SMILES COP(=O)(C)OC, because PubChem activity is ''.","Ignoring CID 11698/ SMILES COP(=O)(N1CCOCC1)OC, because PubChem activity is ''.","Ignoring CID 8441/ SMILES COC(=O)C1=CC=C(C=C1)C(=O)OC, because PubChem activity is ''.","Ignoring CID 31374/ SMILES CC(=O)N(C)C, because PubChem activity is ''.","Ignoring CID 39371/ SMILES CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C.Cl, because PubChem activity is ''.","Ignoring CID 14184/ SMILES CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2.Cl, because PubChem activity is ''.","Ignoring CID 22499/ SMILES CC1=CC(=CC(=C1N(C)C)C)O, because PubChem activity is ''.","Ignoring CID 6009/ SMILES CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C, because PubChem activity is ''.","Ignoring CID 7902/ SMILES CN(C)CCO, because PubChem activity is ''.","Ignoring CID 949/ SMILES CN(C)C1=CC=CC=C1, because PubChem activity is ''.","Ignoring CID 2513/ SMILES C[As](=O)(C)O, because PubChem activity is ''.","Ignoring CID 221511/ SMILES CNC.CN(C)C(=S)S, because PubChem activity is ''.","Ignoring CID 6228/ SMILES CN(C)C=O, because PubChem activity is ''.","Ignoring CID 5284389/ SMILES CCCCCCC(C)C1=CC(=CC(=C1OC(=O)C=CC)[N+](=O)[O-])[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 1493/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O, because PubChem activity is ''.","Ignoring CID 70533/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[O-].[Na+], because PubChem activity is ''.","Ignoring CID 6531/ SMILES CCOP(=S)(OCC)SC1C(OCCO1)SP(=S)(OCC)OCC, because PubChem activity is ''.","Ignoring CID 70414/ SMILES C1CCN(CC1)C(=S)SSSSSSC(=S)N2CCCCC2, because PubChem activity is ''.","Ignoring CID 8980/ SMILES CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.Cl, because PubChem activity is ''.","Ignoring CID 6319/ SMILES C1=CC=C(C=C1)NC2=CC=C(C=C2)NC3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 6837/ SMILES C1=CC=C(C=C1)C(C#N)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 7597/ SMILES C1=CC=C(C=C1)OC(=O)OC2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 6537503/ SMILES CCC(O)OC(CC)O, because PubChem activity is ''.","Ignoring CID 2724564/ SMILES C(=S)(N)NNC(=S)N, because PubChem activity is ''.","Ignoring CID 17110/ SMILES CCCCCCCCCCCCN=C(N)N.CC(=O)O, because PubChem activity is ''.","Ignoring CID 5284392/ SMILES C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].O.O.O.[Na+].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 163838/ SMILES CCO.CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(CC4=CC=CC=C4)C5=CC=CC=C5.Cl, because PubChem activity is ''.","Ignoring CID 3068143/ SMILES CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Cl.Cl, because PubChem activity is ''.","Ignoring CID 3220/ SMILES CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)O)O, because PubChem activity is ''.","Could not retrieve SMILES for CID '16682740', all entries are ignored.","Could not retrieve SMILES for CID '5284382', all entries are ignored.","Could not retrieve SMILES for CID '2771871', all entries are ignored.","Could not retrieve SMILES for CID '16560', all entries are ignored.","Could not retrieve SMILES for CID '8342', all entries are ignored.","Could not retrieve SMILES for CID '7430', all entries are ignored.","Could not retrieve SMILES for CID '7239', all entries are ignored.","Could not retrieve SMILES for CID '36613', all entries are ignored.","Could not retrieve SMILES for CID '6391', all entries are ignored.","Could not retrieve SMILES for CID '6625', all entries are ignored.","Could not retrieve SMILES for CID '6365', all entries are ignored.","Could not retrieve SMILES for CID '8449', all entries are ignored.","Could not retrieve SMILES for CID '8427', all entries are ignored.","Could not retrieve SMILES for CID '97971', all entries are ignored.","Could not retrieve SMILES for CID '1486', all entries are ignored.","Could not retrieve SMILES for CID '7206', all entries are ignored.","Could not retrieve SMILES for CID '61286', all entries are ignored.","Could not retrieve SMILES for CID '7173', all entries are ignored.","Could not retrieve SMILES for CID '3120', all entries are ignored.","Could not retrieve SMILES for CID '7327', all entries are ignored.","Could not retrieve SMILES for CID '727200', all entries are ignored.","Could not retrieve SMILES for CID '6673', all entries are ignored.","Could not retrieve SMILES for CID '557083', all entries are ignored.","Could not retrieve SMILES for CID '98446', all entries are ignored.","Could not retrieve SMILES for CID '4284', all entries are ignored.","Could not retrieve SMILES for CID '636417', all entries are ignored.","Could not retrieve SMILES for CID '2735009', all entries are ignored.","Could not retrieve SMILES for CID '590836', all entries are ignored.","Could not retrieve SMILES for CID '3082', all entries are ignored.","Could not retrieve SMILES for CID '13232', all entries are ignored.","Could not retrieve SMILES for CID '5284385', all entries are ignored.","Could not retrieve SMILES for CID '7069', all entries are ignored.","Could not retrieve SMILES for CID '6327114', all entries are ignored.","Could not retrieve SMILES for CID '12958', all entries are ignored.","Could not retrieve SMILES for CID '11698', all entries are ignored.","Could not retrieve SMILES for CID '8441', all entries are ignored.","Could not retrieve SMILES for CID '31374', all entries are ignored.","Could not retrieve SMILES for CID '39371', all entries are ignored.","Could not retrieve SMILES for CID '14184', all entries are ignored.","Could not retrieve SMILES for CID '22499', all entries are ignored.","Could not retrieve SMILES for CID '6009', all entries are ignored.","Could not retrieve SMILES for CID '7902', all entries are ignored.","Could not retrieve SMILES for CID '949', all entries are ignored.","Could not retrieve SMILES for CID '2513', all entries are ignored.","Could not retrieve SMILES for CID '221511', all entries are ignored.","Could not retrieve SMILES for CID '6228', all entries are ignored.","Could not retrieve SMILES for CID '5284389', all entries are ignored.","Could not retrieve SMILES for CID '1493', all entries are ignored.","Could not retrieve SMILES for CID '70533', all entries are ignored.","Could not retrieve SMILES for CID '6531', all entries are ignored.","Could not retrieve SMILES for CID '70414', all entries are ignored.","Could not retrieve SMILES for CID '8980', all entries are ignored.","Could not retrieve SMILES for CID '6319', all entries are ignored.","Could not retrieve SMILES for CID '6837', all entries are ignored.","Could not retrieve SMILES for CID '7597', all entries are ignored.","Could not retrieve SMILES for CID '6537503', all entries are ignored.","Could not retrieve SMILES for CID '2724564', all entries are ignored.","Could not retrieve SMILES for CID '17110', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '5284392', all entries are ignored.","Could not retrieve SMILES for CID '163838', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '3068143', all entries are ignored.","Could not retrieve SMILES for CID '3220', all entries are ignored.","Ignoring CID 3224/ SMILES C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 12358480/ SMILES C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 3226/ SMILES C(C(OC(F)F)(F)F)(F)Cl, because PubChem activity is ''.","Ignoring CID 6231/ SMILES CC12CCC3C(C1CCC2(C#C)O)CCC4=C3CCC(=O)C4, because PubChem activity is ''.","Ignoring CID 6231/ SMILES CC12CCC3C(C1CCC2(C#C)O)CCC4=C3CCC(=O)C4, because PubChem activity is ''.","Ignoring CID 5359318/ SMILES CC(C(C1=CC=CC=C1)O)NC.CC(C(C1=CC=CC=C1)O)NC.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 7835/ SMILES C1C(O1)CCl, because PubChem activity is ''.","Ignoring CID 65064/ SMILES C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O, because PubChem activity is ''.","Ignoring CID 441411/ SMILES CNCC(C1=CC(=C(C=C1)O)O)O.Cl, because PubChem activity is ''.","Ignoring CID 7834/ SMILES CCC1CO1, because PubChem activity is ''.","Ignoring CID 54680695/ SMILES C(C(C1C(=C(C(=O)O1)O)O)O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 5284394/ SMILES CCCCCCCCCCCCCCCCCC(=O)[O-].CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)[NH+](C)C)O)(C)O)C)C)O)(C)O, because PubChem activity is ''.","Ignoring CID 3261/ SMILES C1C2=NN=CN2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4, because PubChem activity is ''.","Ignoring CID 5757/ SMILES CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O, because PubChem activity is ''.","Ignoring CID 702/ SMILES CCO, because PubChem activity is ''.","Ignoring CID 7748/ SMILES CCOC(=O)CBr, because PubChem activity is ''.","Ignoring CID 6295/ SMILES CCC1=CC=C(C=C1)C(C2=CC=C(C=C2)CC)C(Cl)Cl, because PubChem activity is ''.","Ignoring CID 519829/ SMILES CCN(CC)C(=S)S[Te](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC, because PubChem activity is ''.","Ignoring CID 174/ SMILES C(CO)O, because PubChem activity is ''.","Ignoring CID 14075/ SMILES C1COS(=O)(=O)O1, because PubChem activity is ''.","Ignoring CID 8453/ SMILES C1CNC(=O)N1, because PubChem activity is ''.","Ignoring CID 3032297/ SMILES C(CNC(=S)[S-])NC(=S)[S-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 9270/ SMILES CC(=O)OC1CCC2C3CCC4(C(C3CCC2=C1)CCC4(C#C)OC(=O)C)C, because PubChem activity is ''.","Ignoring CID 3308/ SMILES CCC1=CC=CC2=C1NC3=C2CCOC3(CC)CC(=O)O, because PubChem activity is ''.","Ignoring CID 2758/ SMILES CC1(C2CCC(O1)(CC2)C)C, because PubChem activity is ''.","Ignoring CID 3314/ SMILES COC1=C(C=CC(=C1)CC=C)O, because PubChem activity is ''.","Ignoring CID 23668198/ SMILES CN(C)C1=CC=C(C=C1)N=NS(=O)(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 3346/ SMILES CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC, because PubChem activity is ''.","Ignoring CID 3347/ SMILES CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 5284396/ SMILES C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.O.O.O.[Fe+3], because PubChem activity is ''.","Ignoring CID 26710/ SMILES CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3], because PubChem activity is ''.","Ignoring CID 41022/ SMILES CC(=O)O.C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F, because PubChem activity is ''.","Ignoring CID 3365/ SMILES C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O, because PubChem activity is ''.","Ignoring CID 16562/ SMILES CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F, because PubChem activity is ''.","Ignoring CID 5235/ SMILES [F-].[Na+], because PubChem activity is ''.","Ignoring CID 62857/ SMILES CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F.Cl, because PubChem activity is ''.","Ignoring CID 3463/ SMILES CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O, because PubChem activity is ''.","Ignoring CID 1549026/ SMILES CC(=CCCC(=CCOC(=O)C)C)C, because PubChem activity is ''.","Ignoring CID 6466/ SMILES CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O, because PubChem activity is ''.","Ignoring CID 33032/ SMILES C(CC(=O)O)C(C(=O)O)N, because PubChem activity is ''.","Ignoring CID 439517/ SMILES C1=CC(=CC=C1CO)NNC(=O)CCC(C(=O)O)N, because PubChem activity is ''.","Ignoring CID 3485/ SMILES C(CC=O)CC=O, because PubChem activity is ''.","Ignoring CID 77342/ SMILES C1COS(=O)O1, because PubChem activity is ''.","Ignoring CID 5284399/ SMILES CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)[O-])O)O)OC5C(C(C(C(O5)C(=O)[O-])O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 20803/ SMILES CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5.[Na+], because PubChem activity is ''.","Ignoring CID 21223/ SMILES CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=C(C=C5)S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 16887/ SMILES CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=C(C=C(C=C5)O)S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 6478/ SMILES C1(=C(C(C(=C1Cl)Cl)(Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 3598/ SMILES C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl, because PubChem activity is ''.","Ignoring CID 16556/ SMILES CN(C)C(=O)NC1CC2CC1C3C2CCC3, because PubChem activity is ''.","Ignoring CID 4101/ SMILES C1N2CN3CN1CN(C2)C3, because PubChem activity is ''.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '3224', all entries are ignored.","Could not retrieve SMILES for CID '12358480', all entries are ignored.","Could not retrieve SMILES for CID '3226', all entries are ignored.","Could not retrieve SMILES for CID '6231', all entries are ignored.","Could not retrieve SMILES for CID '6231', all entries are ignored.","Could not retrieve SMILES for CID '5359318', all entries are ignored.","Could not retrieve SMILES for CID '7835', all entries are ignored.","Could not retrieve SMILES for CID '65064', all entries are ignored.","Could not retrieve SMILES for CID '441411', all entries are ignored.","Could not retrieve SMILES for CID '7834', all entries are ignored.","Could not retrieve SMILES for CID '54680695', all entries are ignored.","Could not retrieve SMILES for CID '5284394', all entries are ignored.","Could not retrieve SMILES for CID '3261', all entries are ignored.","Could not retrieve SMILES for CID '5757', all entries are ignored.","Could not retrieve SMILES for CID '702', all entries are ignored.","Could not retrieve SMILES for CID '7748', all entries are ignored.","Could not retrieve SMILES for CID '6295', all entries are ignored.","Could not retrieve SMILES for CID '519829', all entries are ignored.","Could not retrieve SMILES for CID '174', all entries are ignored.","Could not retrieve SMILES for CID '14075', all entries are ignored.","Could not retrieve SMILES for CID '8453', all entries are ignored.","Could not retrieve SMILES for CID '3032297', all entries are ignored.","Could not retrieve SMILES for CID '9270', all entries are ignored.","Could not retrieve SMILES for CID '3308', all entries are ignored.","Could not retrieve SMILES for CID '2758', all entries are ignored.","Could not retrieve SMILES for CID '3314', all entries are ignored.","Could not retrieve SMILES for CID '23668198', all entries are ignored.","Could not retrieve SMILES for CID '3346', all entries are ignored.","Could not retrieve SMILES for CID '3347', all entries are ignored.","Could not retrieve SMILES for CID '5284396', all entries are ignored.","Could not retrieve SMILES for CID '26710', all entries are ignored.","Could not retrieve SMILES for CID '41022', all entries are ignored.","Could not retrieve SMILES for CID '3365', all entries are ignored.","Could not retrieve SMILES for CID '16562', all entries are ignored.","Could not retrieve SMILES for CID '5235', all entries are ignored.","Could not retrieve SMILES for CID '62857', all entries are ignored.","Could not retrieve SMILES for CID '3463', all entries are ignored.","Could not retrieve SMILES for CID '1549026', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '6466', all entries are ignored.","Could not retrieve SMILES for CID '33032', all entries are ignored.","Could not retrieve SMILES for CID '439517', all entries are ignored.","Could not retrieve SMILES for CID '3485', all entries are ignored.","Could not retrieve SMILES for CID '77342', all entries are ignored.","Could not retrieve SMILES for CID '5284399', all entries are ignored.","Could not retrieve SMILES for CID '20803', all entries are ignored.","Could not retrieve SMILES for CID '21223', all entries are ignored.","Could not retrieve SMILES for CID '16887', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '6478', all entries are ignored.","Could not retrieve SMILES for CID '3598', all entries are ignored.","Could not retrieve SMILES for CID '16556', all entries are ignored.","Could not retrieve SMILES for CID '4101', all entries are ignored.","Ignoring CID 3610/ SMILES CCCCCCC1=C(C=C(C=C1)O)O, because PubChem activity is ''.","Ignoring CID 12089/ SMILES C1=CC(=CC=C1C(=O)O)NN, because PubChem activity is ''.","Ignoring CID 3639/ SMILES C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl, because PubChem activity is ''.","Ignoring CID 7638/ SMILES C1=CC=C(C=C1)COC2=CC=C(C=C2)O, because PubChem activity is ''.","Ignoring CID 14130/ SMILES CCOC1=CC=C(C=C1)NC(=O)CC(C)O, because PubChem activity is ''.","Ignoring CID 1923/ SMILES C1=CC2=C(C(=C1)O)N=CC=C2, because PubChem activity is ''.","Ignoring CID 5284401/ SMILES CS(=O)(=O)OCCCNCCCOS(=O)(=O)C.Cl, because PubChem activity is ''.","Ignoring CID 798/ SMILES C1=CC=C2C(=C1)C=CN2, because PubChem activity is ''.","Ignoring CID 802/ SMILES C1=CC=C2C(=C1)C(=CN2)CC(=O)O, because PubChem activity is ''.","Ignoring CID 6374/ SMILES C(I)(I)I, because PubChem activity is ''.","Ignoring CID 8255/ SMILES CC(=C)C, because PubChem activity is ''.","Ignoring CID 20240/ SMILES CC(C)COC(=O)C1=CC=C(C=C1)O, because PubChem activity is ''.","Ignoring CID 6561/ SMILES CC(C)C=O, because PubChem activity is ''.","Ignoring CID 3763/ SMILES C(C(F)(F)F)(OC(F)F)Cl, because PubChem activity is ''.","Ignoring CID 88735/ SMILES C(C1C(C(C(C(O1)OCC(C(C(C(CO)O)O)O)O)O)O)O)O, because PubChem activity is ''.","Ignoring CID 15074/ SMILES C1=CN=CC=C1C(=O)N, because PubChem activity is ''.","Ignoring CID 5922/ SMILES C1=CN=CC=C1C(=O)O, because PubChem activity is ''.","Ignoring CID 6544/ SMILES CC1=CC(=O)CC(C1)(C)C, because PubChem activity is ''.","Ignoring CID 3776/ SMILES CC(C)O, because PubChem activity is ''.","Ignoring CID 7574/ SMILES CC(C)OC1=CC=C(C=C1)NC2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 2728/ SMILES CC(C)OC(=O)NC1=CC(=CC=C1)Cl, because PubChem activity is ''.","Ignoring CID 8393/ SMILES CC1=NN(C(=C1)OC(=O)N(C)C)C(C)C, because PubChem activity is ''.","Ignoring CID 24685/ SMILES CC(C)OC(=O)NC1=CC=CC=C1, because PubChem activity is ''.","Ignoring CID 637796/ SMILES CC=CC1=CC2=C(C=C1)OCO2, because PubChem activity is ''.","Ignoring CID 9317/ SMILES CC(=O)[O-].CC(=O)[O-].[Pb+2], because PubChem activity is ''.","Ignoring CID 519623/ SMILES CN(C)C(=S)S[Pb]SC(=S)N(C)C, because PubChem activity is ''.","Ignoring CID 5284409/ SMILES CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2=O)O.Cl, because PubChem activity is ''.","Ignoring CID 440917/ SMILES CC1=CCC(CC1)C(=C)C, because PubChem activity is ''.","Ignoring CID 9903/ SMILES CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C, because PubChem activity is ''.","Ignoring CID 6321389/ SMILES CC1=NC=C(C=C1)CC2=CN=C(NC2=O)NCCSCC3=CC=C(O3)CN(C)C.Cl.Cl.Cl, because PubChem activity is ''.","Ignoring CID 9324/ SMILES CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)CCC34C)Cl)C)OC(=O)C, because PubChem activity is ''.","Ignoring CID 643991/ SMILES O.O.O.O.O.O.[Mg+2].[Cl-].[Cl-], because PubChem activity is ''.","Ignoring CID 15415/ SMILES CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)OC, because PubChem activity is ''.","Ignoring CID 4004/ SMILES CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC, because PubChem activity is ''.","Ignoring CID 21954/ SMILES C1=CC(=O)NNC1=O, because PubChem activity is ''.","Ignoring CID 3032581/ SMILES C(CNC(=S)[S-])NC(=S)[S-].[Mn+2], because PubChem activity is ''.","Ignoring CID 177577/ SMILES O.[O-]S(=O)(=O)[O-].[Mn+2], because PubChem activity is ''.","Ignoring CID 150762/ SMILES CC1=C(C(C(=C(N1)C)C(=O)OCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC.Cl.Cl, because PubChem activity is ''.","Ignoring CID 6251/ SMILES C(C(C(C(C(CO)O)O)O)O)O, because PubChem activity is ''.","Ignoring CID 7955/ SMILES C1(=NC(=NC(=N1)N)N)N, because PubChem activity is ''.","Ignoring CID 1254/ SMILES CC1CCC(C(C1)O)C(C)C, because PubChem activity is ''.","Ignoring CID 697993/ SMILES C1=CC=C2C(=C1)NC(=S)S2, because PubChem activity is ''.","Ignoring CID 9071/ SMILES C1=CC=C2C(=C1)N=C(S2)[S-].C1=CC=C2C(=C1)N=C(S2)[S-].[Zn+2], because PubChem activity is ''.","Ignoring CID 5284416/ SMILES [Cl-].[Cl-].[Hg+2], because PubChem activity is ''.","Ignoring CID 171022/ SMILES [Cl-].[Hg+], because PubChem activity is ''.","Ignoring CID 6291/ SMILES CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OC, because PubChem activity is ''.","Ignoring CID 31368/ SMILES CC(=C)C#N, because PubChem activity is ''.","Ignoring CID 876/ SMILES CSCCC(C(=O)O)N, because PubChem activity is ''.","Ignoring CID 126941/ SMILES CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 3036177/ SMILES COC1=C(C=CC(=C1)N)N=NC2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 4115/ SMILES COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 107202/ SMILES COC(C1=CC=CC=C1)C(=O)O, because PubChem activity is ''.","Ignoring CID 4114/ SMILES COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2, because PubChem activity is ''.","Ignoring CID 6323/ SMILES CBr, because PubChem activity is ''.","Ignoring CID 11722/ SMILES COC(=O)N, because PubChem activity is ''.","Ignoring CID 7204/ SMILES CC1=C(C=CC(=C1)Cl)OCC(=O)O, because PubChem activity is ''.","Could not retrieve SMILES for CID '3610', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '12089', all entries are ignored.","Could not retrieve SMILES for CID '3639', all entries are ignored.","Could not retrieve SMILES for CID '7638', all entries are ignored.","Could not retrieve SMILES for CID '14130', all entries are ignored.","Could not retrieve SMILES for CID '1923', all entries are ignored.","Could not retrieve SMILES for CID '5284401', all entries are ignored.","Could not retrieve SMILES for CID '798', all entries are ignored.","Could not retrieve SMILES for CID '802', all entries are ignored.","Could not retrieve SMILES for CID '6374', all entries are ignored.","Could not retrieve SMILES for CID '8255', all entries are ignored.","Could not retrieve SMILES for CID '20240', all entries are ignored.","Could not retrieve SMILES for CID '6561', all entries are ignored.","Could not retrieve SMILES for CID '3763', all entries are ignored.","Could not retrieve SMILES for CID '88735', all entries are ignored.","Could not retrieve SMILES for CID '15074', all entries are ignored.","Could not retrieve SMILES for CID '5922', all entries are ignored.","Could not retrieve SMILES for CID '6544', all entries are ignored.","Could not retrieve SMILES for CID '3776', all entries are ignored.","Could not retrieve SMILES for CID '7574', all entries are ignored.","Could not retrieve SMILES for CID '2728', all entries are ignored.","Could not retrieve SMILES for CID '8393', all entries are ignored.","Could not retrieve SMILES for CID '24685', all entries are ignored.","Could not retrieve SMILES for CID '637796', all entries are ignored.","Could not retrieve SMILES for CID '9317', all entries are ignored.","Could not retrieve SMILES for CID '519623', all entries are ignored.","Could not retrieve SMILES for CID '5284409', all entries are ignored.","Could not retrieve SMILES for CID '440917', all entries are ignored.","Could not retrieve SMILES for CID '9903', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '6321389', all entries are ignored.","Could not retrieve SMILES for CID '9324', all entries are ignored.","Could not retrieve SMILES for CID '643991', all entries are ignored.","Could not retrieve SMILES for CID '15415', all entries are ignored.","Could not retrieve SMILES for CID '4004', all entries are ignored.","Could not retrieve SMILES for CID '21954', all entries are ignored.","Could not retrieve SMILES for CID '3032581', all entries are ignored.","Could not retrieve SMILES for CID '177577', all entries are ignored.","Could not retrieve SMILES for CID '150762', all entries are ignored.","Could not retrieve SMILES for CID '6251', all entries are ignored.","Could not retrieve SMILES for CID '7955', all entries are ignored.","Could not retrieve SMILES for CID '1254', all entries are ignored.","Could not retrieve SMILES for CID '697993', all entries are ignored.","Could not retrieve SMILES for CID '9071', all entries are ignored.","Could not retrieve SMILES for CID '5284416', all entries are ignored.","Could not retrieve SMILES for CID '171022', all entries are ignored.","Could not retrieve SMILES for CID '6291', all entries are ignored.","Could not retrieve SMILES for CID '31368', all entries are ignored.","Could not retrieve SMILES for CID '876', all entries are ignored.","Could not retrieve SMILES for CID '126941', all entries are ignored.","Could not retrieve SMILES for CID '3036177', all entries are ignored.","Could not retrieve SMILES for CID '4115', all entries are ignored.","Could not retrieve SMILES for CID '107202', all entries are ignored.","Could not retrieve SMILES for CID '4114', all entries are ignored.","Could not retrieve SMILES for CID '6323', all entries are ignored.","Could not retrieve SMILES for CID '11722', all entries are ignored.","Could not retrieve SMILES for CID '7204', all entries are ignored.","Ignoring CID 5284419/ SMILES CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)OC)O)O)O)O)O)O)O, because PubChem activity is ''.","Ignoring CID 6658/ SMILES CC(=C)C(=O)OC, because PubChem activity is ''.","Ignoring CID 5284424/ SMILES CCCCCCC(=O)C=CCCCCCCCCC(=O)OC, because PubChem activity is ''.","Ignoring CID 4130/ SMILES COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 67955/ SMILES CNC1=NC=NC2=C1NC=N2, because PubChem activity is ''.","Ignoring CID 102175/ SMILES CNC1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)O, because PubChem activity is ''.","Ignoring CID 7409/ SMILES CC(C1=CC=CC=C1)O, because PubChem activity is ''.","Ignoring CID 38852/ SMILES CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N.CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N.O.O.O, because PubChem activity is ''.","Ignoring CID 7002/ SMILES CC1=CC=CC2=CC=CC=C12, because PubChem activity is ''.","Ignoring CID 7055/ SMILES CC1=CC2=CC=CC=C2C=C1, because PubChem activity is ''.","Ignoring CID 12161/ SMILES CC1=CC=C(C=C1)C=C, because PubChem activity is ''.","Ignoring CID 667493/ SMILES CC1=CC(=O)NC(=S)N1, because PubChem activity is ''.","Ignoring CID 5284484/ SMILES C(CNC(=S)[S-])NC(=S)[S-].[Zn+2], because PubChem activity is ''.","Ignoring CID 9414/ SMILES CC1=CC(=CC(=C1N(C)C)C)OC(=O)NC, because PubChem activity is ''.","Ignoring CID 5282381/ SMILES CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)OC)O)O, because PubChem activity is ''.","Ignoring CID 300/ SMILES C(C(=O)O)Cl, because PubChem activity is ''.","Ignoring CID 8948/ SMILES C[As](=O)(O)O, because PubChem activity is ''.","Ignoring CID 23668622/ SMILES C(CC(=O)[O-])C(C(=O)O)N.[Na+], because PubChem activity is ''.","Ignoring CID 23672308/ SMILES C(CC(=O)O)C(C(=O)[O-])N.[Na+], because PubChem activity is ''.","Ignoring CID 4421/ SMILES CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O, because PubChem activity is ''.","Ignoring CID 6861/ SMILES C1=CC=C2C(=C1)C=CC=C2CC(=O)N, because PubChem activity is ''.","Ignoring CID 6862/ SMILES C1=CC=C2C(=C1)C=CC=C2CC(=O)O, because PubChem activity is ''.","Ignoring CID 15106/ SMILES C1=CC=C2C(=C1)C=CC=C2NCCN.Cl.Cl, because PubChem activity is ''.","Ignoring CID 7142/ SMILES C1=CC=C2C=C(C=CC2=C1)NC3=CC=C(C=C3)NC4=CC5=CC=CC=C5C=C4, because PubChem activity is ''.","Ignoring CID 736366/ SMILES C1=CC=C2C(=C1)C=CC=C2NC(=S)N, because PubChem activity is ''.","Ignoring CID 6670/ SMILES C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)O)N, because PubChem activity is ''.","Ignoring CID 71157/ SMILES CC1=C(C(=CC=C1)C)NC(=O)CN2CCCC2=O, because PubChem activity is ''.","Ignoring CID 9756/ SMILES CC(=O)[O-].CC(=O)[O-].[Ni+2], because PubChem activity is ''.","Ignoring CID 4523766/ SMILES CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Ni+2], because PubChem activity is ''.","Ignoring CID 5284429/ SMILES O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Ni+2], because PubChem activity is ''.","Ignoring CID 936/ SMILES C1=CC(=CN=C1)C(=O)N, because PubChem activity is ''.","Ignoring CID 5284430/ SMILES CN1CCCC1C2=CN=CC=C2.Cl, because PubChem activity is ''.","Ignoring CID 938/ SMILES C1=CC(=CN=C1)C(=O)O, because PubChem activity is ''.","Ignoring CID 4682396/ SMILES [O-][Nb](=O)=O.[Na+], because PubChem activity is ''.","Ignoring CID 145068/ SMILES [N]=O, because PubChem activity is ''.","Ignoring CID 29194/ SMILES C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].O.[Na+].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 23668193/ SMILES N(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 5104/ SMILES C1=CC(=C(C=C1[As](=O)(O)O)[N+](=O)[O-])O, because PubChem activity is ''.","Ignoring CID 5111791/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])N)N, because PubChem activity is ''.","Ignoring CID 7475/ SMILES C1=CC(=CC=C1N)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 12076/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])N)C(=O)O, because PubChem activity is ''.","Ignoring CID 6108/ SMILES C1=CC(=CC=C1C(=O)O)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 6849/ SMILES C1=CC=C2C(=C1)C=CC=C2[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 1678/ SMILES C(C[N+](=O)[O-])C(=O)O, because PubChem activity is ''.","Ignoring CID 40094/ SMILES CN(C1=NC2=C(C=C(C=C2)Cl)C(=[N+](C1)[O-])C3=CC=CC=C3)N=O, because PubChem activity is ''.","Ignoring CID 52445/ SMILES CC1=C(N=CN1)CSCCN=C(NC#N)N(C)N=O, because PubChem activity is ''.","Ignoring CID 6838/ SMILES C1=CC=C(C=C1)N(C2=CC=CC=C2)N=O, because PubChem activity is ''.","Ignoring CID 41474/ SMILES COC(=O)C(C1CCCCN1N=O)C2=CC=CC=C2, because PubChem activity is ''.","Could not retrieve SMILES for CID '5284419', all entries are ignored.","Could not retrieve SMILES for CID '6658', all entries are ignored.","Could not retrieve SMILES for CID '5284424', all entries are ignored.","Could not retrieve SMILES for CID '4130', all entries are ignored.","Could not retrieve SMILES for CID '67955', all entries are ignored.","Could not retrieve SMILES for CID '102175', all entries are ignored.","Could not retrieve SMILES for CID '7409', all entries are ignored.","Could not retrieve SMILES for CID '38852', all entries are ignored.","Could not retrieve SMILES for CID '7002', all entries are ignored.","Could not retrieve SMILES for CID '7055', all entries are ignored.","Could not retrieve SMILES for CID '12161', all entries are ignored.","Could not retrieve SMILES for CID '667493', all entries are ignored.","Could not retrieve SMILES for CID '5284484', all entries are ignored.","Could not retrieve SMILES for CID '9414', all entries are ignored.","Could not retrieve SMILES for CID '5282381', all entries are ignored.","Could not retrieve SMILES for CID '300', all entries are ignored.","Could not retrieve SMILES for CID '8948', all entries are ignored.","Could not retrieve SMILES for CID '23668622', all entries are ignored.","Could not retrieve SMILES for CID '23672308', all entries are ignored.","Could not retrieve SMILES for CID '4421', all entries are ignored.","Could not retrieve SMILES for CID '6861', all entries are ignored.","Could not retrieve SMILES for CID '6862', all entries are ignored.","Could not retrieve SMILES for CID '15106', all entries are ignored.","Could not retrieve SMILES for CID '7142', all entries are ignored.","Could not retrieve SMILES for CID '736366', all entries are ignored.","Could not retrieve SMILES for CID '6670', all entries are ignored.","Could not retrieve SMILES for CID '71157', all entries are ignored.","Could not retrieve SMILES for CID '9756', all entries are ignored.","Could not retrieve SMILES for CID '4523766', all entries are ignored.","Could not retrieve SMILES for CID '5284429', all entries are ignored.","Could not retrieve SMILES for CID '936', all entries are ignored.","Could not retrieve SMILES for CID '5284430', all entries are ignored.","Could not retrieve SMILES for CID '938', all entries are ignored.","Could not retrieve SMILES for CID '4682396', all entries are ignored.","Could not retrieve SMILES for CID '145068', all entries are ignored.","Could not retrieve SMILES for CID '29194', all entries are ignored.","Could not retrieve SMILES for CID '23668193', all entries are ignored.","Could not retrieve SMILES for CID '5104', all entries are ignored.","Could not retrieve SMILES for CID '5111791', all entries are ignored.","Could not retrieve SMILES for CID '7475', all entries are ignored.","Could not retrieve SMILES for CID '12076', all entries are ignored.","Could not retrieve SMILES for CID '6108', all entries are ignored.","Could not retrieve SMILES for CID '6849', all entries are ignored.","Could not retrieve SMILES for CID '1678', all entries are ignored.","Could not retrieve SMILES for CID '40094', all entries are ignored.","Could not retrieve SMILES for CID '52445', all entries are ignored.","Could not retrieve SMILES for CID '6838', all entries are ignored.","Could not retrieve SMILES for CID '41474', all entries are ignored.","Ignoring CID 7473/ SMILES CC1=CC=C(C=C1)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 948/ SMILES N#[N+][O-], because PubChem activity is ''.","Ignoring CID 31829/ SMILES CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)O)C)CO, because PubChem activity is ''.","Ignoring CID 6231/ SMILES CC12CCC3C(C1CCC2(C#C)O)CCC4=C3CCC(=O)C4, because PubChem activity is ''.","Ignoring CID 5832/ SMILES CC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C#C, because PubChem activity is ''.","Ignoring CID 7187/ SMILES C1=CC=C(C=C1)C(=O)OOC(=O)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 34466/ SMILES C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C(=C(Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 4594/ SMILES CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC, because PubChem activity is ''.","Ignoring CID 5284435/ SMILES C1=CC=C(C=C1)NC2=C(C=C(C=C2)NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 9566064/ SMILES C1=CC=C(C=C1)NN=C2C(=O)C=CC3=CC(=CC(=C32)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 5282164/ SMILES CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C, because PubChem activity is ''.","Ignoring CID 9270/ SMILES CC(=O)OC1CCC2C3CCC4(C(C3CCC2=C1)CCC4(C#C)OC(=O)C)C, because PubChem activity is ''.","Ignoring CID 9595287/ SMILES CNC(=O)ON=C(C(=O)N(C)C)SC, because PubChem activity is ''.","Ignoring CID 4628/ SMILES CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O, because PubChem activity is ''.","Ignoring CID 71172/ SMILES CC(C)NCC(COC1=CC=CC=C1OCC=C)O.Cl, because PubChem activity is ''.","Ignoring CID 7619/ SMILES C1COCCN1SC2=NC3=CC=CC=C3S2, because PubChem activity is ''.","Ignoring CID 54680782/ SMILES CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.Cl, because PubChem activity is ''.","Ignoring CID 991/ SMILES CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 23676814/ SMILES CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)[O-])C.[K+], because PubChem activity is ''.","Ignoring CID 992/ SMILES C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O, because PubChem activity is ''.","Ignoring CID 992/ SMILES C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O, because PubChem activity is ''.","Ignoring CID 992/ SMILES C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O, because PubChem activity is ''.","Ignoring CID 6518/ SMILES C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 13266/ SMILES C1=CC=C(C=C1)CCN=C(N)N=C(N)N.Cl, because PubChem activity is ''.","Ignoring CID 996/ SMILES C1=CC=C(C=C1)O, because PubChem activity is ''.","Ignoring CID 7108/ SMILES C1=CC=C2C(=C1)NC3=CC=CC=C3S2, because PubChem activity is ''.","Ignoring CID 7673/ SMILES C1=CC=C(C=C1)N=C=S, because PubChem activity is ''.","Ignoring CID 4021/ SMILES CC1=NN(C(=O)C1)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 8679/ SMILES C1=CC=C(C=C1)NC2=CC3=CC=CC=C3C=C2, because PubChem activity is ''.","Ignoring CID 75146/ SMILES C1=CC=C(C=C1)NC2=CC=C(C=C2)N.Cl, because PubChem activity is ''.","Ignoring CID 5284442/ SMILES C1=CC=C(C=C1)C(=CCCCCC(=O)O)C2=CN=CC=C2, because PubChem activity is ''.","Ignoring CID 676454/ SMILES C1=CC=C(C=C1)NC(=S)N, because PubChem activity is ''.","Ignoring CID 5858445/ SMILES C1=CC=C(C=C1)NN=C2C(=O)C=CC3=CC=CC=C32, because PubChem activity is ''.","Ignoring CID 7935/ SMILES C1=CC(=CC(=C1)N)N, because PubChem activity is ''.","Ignoring CID 10941/ SMILES C1=CC(=CC(=C1)N)N.Cl.Cl, because PubChem activity is ''.","Ignoring CID 12205/ SMILES C1=CC(=CC=C1N)N.Cl.Cl, because PubChem activity is ''.","Ignoring CID 5284443/ SMILES CNCC(C1=CC(=CC=C1)O)O.Cl, because PubChem activity is ''.","Ignoring CID 7516/ SMILES C1=CC=C(C=C1)NN, because PubChem activity is ''.","Ignoring CID 5284445/ SMILES CC(CC1=CC=CC=C1)NN.Cl, because PubChem activity is ''.","Ignoring CID 16682730/ SMILES CC(=O)O[Hg]C1=CC=CC=C1, because PubChem activity is ''.","Ignoring CID 7017/ SMILES C1=CC=C(C=C1)C2=CC=CC=C2O, because PubChem activity is ''.","Ignoring CID 7103/ SMILES C1=CC=C(C=C1)C2=CC=C(C=C2)O, because PubChem activity is ''.","Ignoring CID 23675735/ SMILES C1=CC=C(C=C1)C2=CC=CC=C2[O-].[Na+], because PubChem activity is ''.","Ignoring CID 3032604/ SMILES CCN(CC)C(=O)C(=C(C)OP(=O)(OC)OC)Cl, because PubChem activity is ''.","Ignoring CID 6956/ SMILES C1=CC=C(C(=C1)C(=O)N)C(=O)N, because PubChem activity is ''.","Ignoring CID 6811/ SMILES C1=CC=C2C(=C1)C(=O)OC2=O, because PubChem activity is ''.","Ignoring CID 15965/ SMILES C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N, because PubChem activity is ''.","Ignoring CID 151324/ SMILES CC(CN(C)C1=NN=C(C=C1)NN)O.Cl.Cl, because PubChem activity is ''.","Ignoring CID 65501/ SMILES CC1CCCC(N1CCCC(C2=CC=CC=C2)(C3=CC=CC=N3)O)C.Cl, because PubChem activity is ''.","Ignoring CID 16059/ SMILES CC1(COC1=O)C, because PubChem activity is ''.","Ignoring CID 24773/ SMILES CCCCCCCCCC1=CC=C(C=C1)OCCOCCO, because PubChem activity is ''.","Ignoring CID 5284448/ SMILES CCCCCCCCC=CCCCCCCCC(=O)OCCOCC(C1C(CC(O1)OCCO)OCCO)OCCO, because PubChem activity is ''.","Ignoring CID 24772/ SMILES C=CC1=CC=CC=[N+]1[O-], because PubChem activity is ''.","Ignoring CID 4883/ SMILES CC(C)NCC(COC1=CC=C(C=C1)NC(=O)C)O, because PubChem activity is ''.","Ignoring CID 4890/ SMILES C1CC1CN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4, because PubChem activity is ''.","Ignoring CID 5865/ SMILES CC12CC(=O)C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C, because PubChem activity is ''.","Ignoring CID 176173/ SMILES CC1=CC=CC=C1OCC(CNCCN2C=C(C(=O)NC2=O)C)O.Cl, because PubChem activity is ''.","Ignoring CID 5284449/ SMILES C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.O.Cl.Cl, because PubChem activity is ''.","Ignoring CID 6014/ SMILES CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C.Cl, because PubChem activity is ''.","Ignoring CID 4930/ SMILES CC(C)NCC(C1=CC2=CC=CC=C2C=C1)O, because PubChem activity is ''.","Ignoring CID 60975/ SMILES CC(C)NCC(C1=CC2=CC=CC=C2C=C1)O.Cl, because PubChem activity is ''.","Ignoring CID 4937/ SMILES CC(C)NC1=NC(=NC(=N1)Cl)NC(C)C, because PubChem activity is ''.","Could not retrieve SMILES for CID '7473', all entries are ignored.","Could not retrieve SMILES for CID '948', all entries are ignored.","Could not retrieve SMILES for CID '31829', all entries are ignored.","Could not retrieve SMILES for CID '6231', all entries are ignored.","Could not retrieve SMILES for CID '5832', all entries are ignored.","Could not retrieve SMILES for CID '7187', all entries are ignored.","Could not retrieve SMILES for CID '34466', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '4594', all entries are ignored.","Could not retrieve SMILES for CID '5284435', all entries are ignored.","Could not retrieve SMILES for CID '9566064', all entries are ignored.","Could not retrieve SMILES for CID '5282164', all entries are ignored.","Could not retrieve SMILES for CID '9270', all entries are ignored.","Could not retrieve SMILES for CID '9595287', all entries are ignored.","Could not retrieve SMILES for CID '4628', all entries are ignored.","Could not retrieve SMILES for CID '71172', all entries are ignored.","Could not retrieve SMILES for CID '7619', all entries are ignored.","Could not retrieve SMILES for CID '54680782', all entries are ignored.","Could not retrieve SMILES for CID '991', all entries are ignored.","Could not retrieve SMILES for CID '23676814', all entries are ignored.","Could not retrieve SMILES for CID '992', all entries are ignored.","Could not retrieve SMILES for CID '992', all entries are ignored.","Could not retrieve SMILES for CID '992', all entries are ignored.","Could not retrieve SMILES for CID '6518', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '13266', all entries are ignored.","Could not retrieve SMILES for CID '996', all entries are ignored.","Could not retrieve SMILES for CID '7108', all entries are ignored.","Could not retrieve SMILES for CID '7673', all entries are ignored.","Could not retrieve SMILES for CID '4021', all entries are ignored.","Could not retrieve SMILES for CID '8679', all entries are ignored.","Could not retrieve SMILES for CID '75146', all entries are ignored.","Could not retrieve SMILES for CID '5284442', all entries are ignored.","Could not retrieve SMILES for CID '676454', all entries are ignored.","Could not retrieve SMILES for CID '5858445', all entries are ignored.","Could not retrieve SMILES for CID '7935', all entries are ignored.","Could not retrieve SMILES for CID '10941', all entries are ignored.","Could not retrieve SMILES for CID '12205', all entries are ignored.","Could not retrieve SMILES for CID '5284443', all entries are ignored.","Could not retrieve SMILES for CID '7516', all entries are ignored.","Could not retrieve SMILES for CID '5284445', all entries are ignored.","Could not retrieve SMILES for CID '16682730', all entries are ignored.","Could not retrieve SMILES for CID '7017', all entries are ignored.","Could not retrieve SMILES for CID '7103', all entries are ignored.","Could not retrieve SMILES for CID '23675735', all entries are ignored.","Could not retrieve SMILES for CID '3032604', all entries are ignored.","Could not retrieve SMILES for CID '6956', all entries are ignored.","Could not retrieve SMILES for CID '6811', all entries are ignored.","Could not retrieve SMILES for CID '15965', all entries are ignored.","Could not retrieve SMILES for CID '151324', all entries are ignored.","Could not retrieve SMILES for CID '65501', all entries are ignored.","Could not retrieve SMILES for CID '16059', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '24773', all entries are ignored.","Could not retrieve SMILES for CID '5284448', all entries are ignored.","Could not retrieve SMILES for CID '24772', all entries are ignored.","Could not retrieve SMILES for CID '4883', all entries are ignored.","Could not retrieve SMILES for CID '4890', all entries are ignored.","Could not retrieve SMILES for CID '5865', all entries are ignored.","Could not retrieve SMILES for CID '176173', all entries are ignored.","Could not retrieve SMILES for CID '5284449', all entries are ignored.","Could not retrieve SMILES for CID '6014', all entries are ignored.","Could not retrieve SMILES for CID '4930', all entries are ignored.","Could not retrieve SMILES for CID '60975', all entries are ignored.","Could not retrieve SMILES for CID '4937', all entries are ignored.","Ignoring CID 62882/ SMILES CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O.Cl, because PubChem activity is ''.","Ignoring CID 14215/ SMILES CCCCN(CC)C(=O)SCCC, because PubChem activity is ''.","Ignoring CID 4947/ SMILES CCCOC(=O)C1=CC(=C(C(=C1)O)O)O, because PubChem activity is ''.","Ignoring CID 6750/ SMILES CCCOC(=O)C1C(CC2=CC3=C(C=C2C1C(=O)OCCC)OCO3)C, because PubChem activity is ''.","Ignoring CID 8252/ SMILES CC=C, because PubChem activity is ''.","Ignoring CID 31508/ SMILES CC1=CC2=C(C=C1)C(=NC(=O)N2C(C)C)C3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 1046/ SMILES C1=CN=C(C=N1)C(=O)N, because PubChem activity is ''.","Ignoring CID 5284451/ SMILES CN(C)CCN(CC1=CC=C(C=C1)OC)C2=CC=CC=N2.C(=CC(=O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 4993/ SMILES CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl, because PubChem activity is ''.","Ignoring CID 5280343/ SMILES C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O, because PubChem activity is ''.","Ignoring CID 54891/ SMILES CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3=CC=CC=C3CC2C(=O)O.Cl, because PubChem activity is ''.","Ignoring CID 7737/ SMILES C1=CC(=CC=C1NO)N=O, because PubChem activity is ''.","Ignoring CID 107999/ SMILES CN1C=C(C2=CC=CC=C21)C(=O)C3CCC4=C(C3)NC=N4.Cl, because PubChem activity is ''.","Ignoring CID 5359894/ SMILES C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])NN=C3C=C(C4=CC=CC=C4C3=O)S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 6508074/ SMILES COC1=C(C=C(C=C1)[N+](=O)[O-])NN=C2C3=CC=CC=C3C=C(C2=O)C(=O)NC4=CC(=CC=C4)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 9570201/ SMILES CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])NN=C2C(=O)C=CC3=CC=CC=C32.CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])NN=C2C(=O)C=CC3=CC=CC=C32.[Ba+2], because PubChem activity is ''.","Ignoring CID 27872/ SMILES C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)I)[O-])I)I)I)C(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 9595288/ SMILES CC1=CC(=C(C=C1NN=C2C=C(C3=CC=CC=C3C2=O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 3465817/ SMILES C1=CC(=C(C=C1N)[N+](=O)[O-])NCCO, because PubChem activity is ''.","Ignoring CID 5054/ SMILES C1=CC(=CC(=C1)O)O, because PubChem activity is ''.","Ignoring CID 444795/ SMILES CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C, because PubChem activity is ''.","Ignoring CID 5280531/ SMILES CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C, because PubChem activity is ''.","Ignoring CID 235227/ SMILES CCNC1=C(C=C2C(=C1)OC3=CC(=NCC)C(=CC3=C2C4=CC=CC=C4C(=O)OCC)C)C.Cl, because PubChem activity is ''.","Ignoring CID 6758/ SMILES CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC, because PubChem activity is ''.","Ignoring CID 5143/ SMILES C1=CC=C2C(=C1)C(=O)NS2(=O)=O, because PubChem activity is ''.","Ignoring CID 656582/ SMILES C1=CC=C2C(=C1)C(=O)[N-]S2(=O)=O.[Na+], because PubChem activity is ''.","Ignoring CID 5284454/ SMILES CC1=CCCC(=CC=C(C(CC(=CCC1)C)O)C(C)C)C, because PubChem activity is ''.","Ignoring CID 24860541/ SMILES CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.O.O.O.Br, because PubChem activity is ''.","Ignoring CID 6326970/ SMILES [Se], because PubChem activity is ''.","Ignoring CID 8951/ SMILES CN(C)C(=S)S[Se](SC(=S)N(C)C)(SC(=S)N(C)C)SC(=S)N(C)C, because PubChem activity is ''.","Ignoring CID 24007/ SMILES O=[Se]=O, because PubChem activity is ''.","Ignoring CID 63009/ SMILES CNC1CCC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl.Cl, because PubChem activity is ''.","Ignoring CID 5216/ SMILES CCNC1=NC(=NC(=N1)Cl)NCC, because PubChem activity is ''.","Ignoring CID 516892/ SMILES C(=O)(O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 22882/ SMILES C1=C(C=C(C(=C1Cl)[O-])SC2=CC(=CC(=C2[O-])Cl)Cl)Cl.[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 5234/ SMILES [Na+].[Cl-], because PubChem activity is ''.","Ignoring CID 23668197/ SMILES [O-]Cl=O.[Na+], because PubChem activity is ''.","Ignoring CID 517546/ SMILES CCN(CC)C(=S)[S-].O.O.O.[Na+], because PubChem activity is ''.","Ignoring CID 23665760/ SMILES [O-]Cl.[Na+], because PubChem activity is ''.","Ignoring CID 643460/ SMILES CC=CC=CC(=O)O, because PubChem activity is ''.","Ignoring CID 66245/ SMILES CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.Cl, because PubChem activity is ''.","Ignoring CID 5284459/ SMILES C1=CC=C(C=C1)C=C[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 7922/ SMILES C1CC(=O)OC1=O, because PubChem activity is ''.","Ignoring CID 71485/ SMILES C(C1C(C(C(C(O1)OC2(C(C(C(O2)CCl)O)O)CCl)O)O)Cl)O, because PubChem activity is ''.","Ignoring CID 5988/ SMILES C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O, because PubChem activity is ''.","Ignoring CID 31339/ SMILES CC(C)C(=O)OCC1C(C(C(O1)(COC(=O)C)OC2C(C(C(C(O2)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C, because PubChem activity is ''.","Ignoring CID 24436/ SMILES [O-]S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 5344/ SMILES CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N, because PubChem activity is ''.","Ignoring CID 28019/ SMILES [O-]S(=O)S(=O)(=O)[O-].[K+].[K+], because PubChem activity is ''.","Ignoring CID 6498/ SMILES C1C=CCS1(=O)=O, because PubChem activity is ''.","Ignoring CID 656609/ SMILES CN1C(=O)CC(NC1=O)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)N.O.O.O.O, because PubChem activity is ''.","Ignoring CID 5386/ SMILES C1CC(OC1)N2C=C(C(=O)NC2=O)F, because PubChem activity is ''.","Ignoring CID 9271/ SMILES C12C(C(OC1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 5391/ SMILES CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 17107/ SMILES COC1=C(C(=C(C(=C1Cl)Cl)[N+](=O)[O-])Cl)Cl, because PubChem activity is ''.","Ignoring CID 27465/ SMILES C1=C(C(=CC(=C1Cl)N)Cl)C2=CC(=C(C=C2Cl)N)Cl, because PubChem activity is ''.","Ignoring CID 8305/ SMILES C1=CC(=CC=C1S(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 54704426/ SMILES CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.Cl, because PubChem activity is ''.","Ignoring CID 3117/ SMILES CCN(CC)C(=S)SSC(=S)N(CC)CC, because PubChem activity is ''.","Ignoring CID 13129/ SMILES C(C(F)(F)F)F, because PubChem activity is ''.","Could not retrieve SMILES for CID '62882', all entries are ignored.","Could not retrieve SMILES for CID '14215', all entries are ignored.","Could not retrieve SMILES for CID '4947', all entries are ignored.","Could not retrieve SMILES for CID '6750', all entries are ignored.","Could not retrieve SMILES for CID '8252', all entries are ignored.","Could not retrieve SMILES for CID '31508', all entries are ignored.","Could not retrieve SMILES for CID '1046', all entries are ignored.","Could not retrieve SMILES for CID '5284451', all entries are ignored.","Could not retrieve SMILES for CID '4993', all entries are ignored.","Could not retrieve SMILES for CID '5280343', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '54891', all entries are ignored.","Could not retrieve SMILES for CID '7737', all entries are ignored.","Could not retrieve SMILES for CID '107999', all entries are ignored.","Could not retrieve SMILES for CID '5359894', all entries are ignored.","Could not retrieve SMILES for CID '6508074', all entries are ignored.","Could not retrieve SMILES for CID '9570201', all entries are ignored.","Could not retrieve SMILES for CID '27872', all entries are ignored.","Could not retrieve SMILES for CID '9595288', all entries are ignored.","Could not retrieve SMILES for CID '3465817', all entries are ignored.","Could not retrieve SMILES for CID '5054', all entries are ignored.","Could not retrieve SMILES for CID '444795', all entries are ignored.","Could not retrieve SMILES for CID '5280531', all entries are ignored.","Could not retrieve SMILES for CID '235227', all entries are ignored.","Could not retrieve SMILES for CID '6758', all entries are ignored.","Could not retrieve SMILES for CID '5143', all entries are ignored.","Could not retrieve SMILES for CID '656582', all entries are ignored.","Could not retrieve SMILES for CID '5284454', all entries are ignored.","Could not retrieve SMILES for CID '24860541', all entries are ignored.","Could not retrieve SMILES for CID '6326970', all entries are ignored.","Could not retrieve SMILES for CID '8951', all entries are ignored.","Could not retrieve SMILES for CID '24007', all entries are ignored.","Could not retrieve SMILES for CID '63009', all entries are ignored.","Could not retrieve SMILES for CID '5216', all entries are ignored.","Could not retrieve SMILES for CID '516892', all entries are ignored.","Could not retrieve SMILES for CID '22882', all entries are ignored.","Could not retrieve SMILES for CID '5234', all entries are ignored.","Could not retrieve SMILES for CID '23668197', all entries are ignored.","Could not retrieve SMILES for CID '517546', all entries are ignored.","Could not retrieve SMILES for CID '23665760', all entries are ignored.","Could not retrieve SMILES for CID '643460', all entries are ignored.","Could not retrieve SMILES for CID '66245', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '5284459', all entries are ignored.","Could not retrieve SMILES for CID '7922', all entries are ignored.","Could not retrieve SMILES for CID '71485', all entries are ignored.","Could not retrieve SMILES for CID '5988', all entries are ignored.","Could not retrieve SMILES for CID '31339', all entries are ignored.","Could not retrieve SMILES for CID '24436', all entries are ignored.","Could not retrieve SMILES for CID '5344', all entries are ignored.","Could not retrieve SMILES for CID '28019', all entries are ignored.","Could not retrieve SMILES for CID '6498', all entries are ignored.","Could not retrieve SMILES for CID '656609', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '5386', all entries are ignored.","Could not retrieve SMILES for CID '9271', all entries are ignored.","Could not retrieve SMILES for CID '5391', all entries are ignored.","Could not retrieve SMILES for CID '17107', all entries are ignored.","Could not retrieve SMILES for CID '27465', all entries are ignored.","Could not retrieve SMILES for CID '8305', all entries are ignored.","Could not retrieve SMILES for CID '54704426', all entries are ignored.","Could not retrieve SMILES for CID '3117', all entries are ignored.","Could not retrieve SMILES for CID '13129', all entries are ignored.","Ignoring CID 16078/ SMILES CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1)O, because PubChem activity is ''.","Ignoring CID 31298/ SMILES C(O)[P+](CO)(CO)CO.[Cl-], because PubChem activity is ''.","Ignoring CID 41478/ SMILES C(O)[P+](CO)(CO)CO.C(O)[P+](CO)(CO)CO.[O-]S(=O)(=O)[O-], because PubChem activity is ''.","Ignoring CID 5455/ SMILES CN(C)C(=S)SSC(=S)N(C)C, because PubChem activity is ''.","Ignoring CID 7347/ SMILES CN(C)C(=S)SC(=S)N(C)C, because PubChem activity is ''.","Ignoring CID 2153/ SMILES CN1C2=C(C(=O)N(C1=O)C)NC=N2, because PubChem activity is ''.","Ignoring CID 5430/ SMILES C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3, because PubChem activity is ''.","Ignoring CID 7308/ SMILES CC1=CC(=C(C=C1SC2=CC(=C(C=C2C)O)C(C)(C)C)C(C)(C)C)O, because PubChem activity is ''.","Ignoring CID 2406/ SMILES C1=C(C=C(C(=C1Cl)O)SC2=CC(=CC(=C2O)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 3000603/ SMILES C1C(C(OC1N2C=NC3=C2NC(=NC3=S)N)CO)O, because PubChem activity is ''.","Ignoring CID 2723789/ SMILES C(=S)(N)NN, because PubChem activity is ''.","Ignoring CID 2723790/ SMILES C(=S)(N)N, because PubChem activity is ''.","Ignoring CID 5284464/ SMILES CCOC(=O)C1(CCC=CC1N(C)C)C2=CC=CC=C2.C(=CC(=O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 5284465/ SMILES CC(C)(C)NCC(COC1=CN(C(=O)C2=CC=CC=C21)C)O.Cl, because PubChem activity is ''.","Ignoring CID 5284466/ SMILES [Cl-].[Cl-].[Sn+2], because PubChem activity is ''.","Ignoring CID 26042/ SMILES O=[Ti]=O, because PubChem activity is ''.","Ignoring CID 5284467/ SMILES C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O.O=[Ti].[K+].[K+], because PubChem activity is ''.","Ignoring CID 5503/ SMILES CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CCCCCC2, because PubChem activity is ''.","Ignoring CID 5505/ SMILES CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C, because PubChem activity is ''.","Ignoring CID 1140/ SMILES CC1=CC=CC=C1, because PubChem activity is ''.","Ignoring CID 5284469/ SMILES C=C1C(C2(C(C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)(CCl)CCl, because PubChem activity is ''.","Ignoring CID 5558/ SMILES C(Br)(Br)Br, because PubChem activity is ''.","Ignoring CID 22875/ SMILES C1=C(C(=C(C(=C1[N+](=O)[O-])Cl)Cl)Cl)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 6278/ SMILES CC(Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 6389/ SMILES C(F)(Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 7158/ SMILES CC(C(=O)O)OC1=CC(=C(C=C1Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 1480/ SMILES C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O, because PubChem activity is ''.","Ignoring CID 6529/ SMILES CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C, because PubChem activity is ''.","Ignoring CID 2779938/ SMILES CNC(=S)N(C)C, because PubChem activity is ''.","Ignoring CID 16682804/ SMILES CC(=O)O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 6327657/ SMILES C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3.O, because PubChem activity is ''.","Ignoring CID 5284472/ SMILES CC1=CC=C(C=C1)C(=CCN2CCCC2)C3=CC=CC=N3.O.Cl, because PubChem activity is ''.","Ignoring CID 6305/ SMILES C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N, because PubChem activity is ''.","Ignoring CID 969516/ SMILES COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O, because PubChem activity is ''.","Ignoring CID 5284477/ SMILES CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC.CC(C(=O)O)O, because PubChem activity is ''.","Ignoring CID 1176/ SMILES C(=O)(N)N, because PubChem activity is ''.","Ignoring CID 34007/ SMILES [O-]S(=O)(=O)[O-].O=[V+2], because PubChem activity is ''.","Ignoring CID 5455/ SMILES CN(C)C(=S)SSC(=S)N(C)C, because PubChem activity is ''.","Ignoring CID 7529/ SMILES CC1=CC=CC(=C1)C=C, because PubChem activity is ''.","Ignoring CID 5284479/ SMILES CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](C)C)C=C3)C4=CC=C(C=C4)N(CC)CC5=CC(=CC=C5)S(=O)(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 444020/ SMILES C1C(C(C(C(C1(CO)O)O)O)O)NC(CO)CO, because PubChem activity is ''.","Ignoring CID 154437/ SMILES CC1=C(C(C(=C(N1)C)C(=O)OCCC2=CC=C(C=C2)N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC(=CC=C6)[N+](=O)[O-])C(=O)OC.Cl.Cl, because PubChem activity is ''.","Ignoring CID 146255/ SMILES CC1=C(C(=CC=C1)OCC(CNC(C)(C)C)O)C.Cl, because PubChem activity is ''.","Ignoring CID 7929/ SMILES CC1=CC(=CC=C1)C, because PubChem activity is ''.","Ignoring CID 186342/ SMILES CC(=O)C(C(=O)NC1=CC=CC=C1)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=CC=C4)Cl)Cl, because PubChem activity is ''.","Ignoring CID 22288/ SMILES CC1=C(C=CC(=C1)C2=CC(=C(C=C2)NC(=O)C(C(=O)C)N=NC3=C(C=C(C=C3)Cl)Cl)C)NC(=O)C(C(=O)C)N=NC4=C(C=C(C=C4)Cl)Cl, because PubChem activity is ''.","Ignoring CID 21733/ SMILES CC(=O)C(C(=O)NC1=CC(=C(C=C1OC)Cl)OC)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC(=C(C=C4OC)Cl)OC)Cl)Cl, because PubChem activity is ''.","Ignoring CID 5359657/ SMILES C1=CC(=CC=C1NN=C2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 5359810/ SMILES C1=CC(=CC=C1NN=C2C3=C(C=CC2=O)C=C(C=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 5281233/ SMILES CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C=CC=C(C)C(=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O, because PubChem activity is ''.","Could not retrieve SMILES for CID '16078', all entries are ignored.","Could not retrieve SMILES for CID '31298', all entries are ignored.","Could not retrieve SMILES for CID '41478', all entries are ignored.","Could not retrieve SMILES for CID '5455', all entries are ignored.","Could not retrieve SMILES for CID '7347', all entries are ignored.","Could not retrieve SMILES for CID '2153', all entries are ignored.","Could not retrieve SMILES for CID '5430', all entries are ignored.","Could not retrieve SMILES for CID '7308', all entries are ignored.","Could not retrieve SMILES for CID '2406', all entries are ignored.","Could not retrieve SMILES for CID '3000603', all entries are ignored.","Could not retrieve SMILES for CID '2723789', all entries are ignored.","Could not retrieve SMILES for CID '2723790', all entries are ignored.","Could not retrieve SMILES for CID '5284464', all entries are ignored.","Could not retrieve SMILES for CID '5284465', all entries are ignored.","Could not retrieve SMILES for CID '5284466', all entries are ignored.","Could not retrieve SMILES for CID '26042', all entries are ignored.","Could not retrieve SMILES for CID '5284467', all entries are ignored.","Could not retrieve SMILES for CID '5503', all entries are ignored.","Could not retrieve SMILES for CID '5505', all entries are ignored.","Could not retrieve SMILES for CID '1140', all entries are ignored.","Could not retrieve SMILES for CID '5284469', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '5558', all entries are ignored.","Could not retrieve SMILES for CID '22875', all entries are ignored.","Could not retrieve SMILES for CID '6278', all entries are ignored.","Could not retrieve SMILES for CID '6389', all entries are ignored.","Could not retrieve SMILES for CID '7158', all entries are ignored.","Could not retrieve SMILES for CID '1480', all entries are ignored.","Could not retrieve SMILES for CID '6529', all entries are ignored.","Could not retrieve SMILES for CID '2779938', all entries are ignored.","Could not retrieve SMILES for CID '16682804', all entries are ignored.","Could not retrieve SMILES for CID '6327657', all entries are ignored.","Could not retrieve SMILES for CID '5284472', all entries are ignored.","Could not retrieve SMILES for CID '6305', all entries are ignored.","Could not retrieve SMILES for CID '969516', all entries are ignored.","Could not retrieve SMILES for CID '5284477', all entries are ignored.","Could not retrieve SMILES for CID '1176', all entries are ignored.","Could not retrieve SMILES for CID '34007', all entries are ignored.","Could not retrieve SMILES for CID '5455', all entries are ignored.","Could not retrieve SMILES for CID '7529', all entries are ignored.","Could not retrieve SMILES for CID '5284479', all entries are ignored.","Could not retrieve SMILES for CID '444020', all entries are ignored.","Could not retrieve SMILES for CID '154437', all entries are ignored.","Could not retrieve SMILES for CID '146255', all entries are ignored.","Could not retrieve SMILES for CID '7929', all entries are ignored.","Could not retrieve SMILES for CID '186342', all entries are ignored.","Could not retrieve SMILES for CID '22288', all entries are ignored.","Could not retrieve SMILES for CID '21733', all entries are ignored.","Could not retrieve SMILES for CID '5359657', all entries are ignored.","Could not retrieve SMILES for CID '5359810', all entries are ignored.","Could not retrieve SMILES for CID '5281233', all entries are ignored.","Ignoring CID 62158/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])OCCO)NCCO, because PubChem activity is ''.","Ignoring CID 5284483/ SMILES CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Zn+2], because PubChem activity is ''.","Ignoring CID 26633/ SMILES CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Zn+2], because PubChem activity is ''.","Ignoring CID 8722/ SMILES CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2], because PubChem activity is ''.","Ignoring CID 5284484/ SMILES C(CNC(=S)[S-])NC(=S)[S-].[Zn+2], because PubChem activity is ''.","Ignoring CID 26793/ SMILES [O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Zr+4], because PubChem activity is ''.","Could not retrieve SMILES for CID '62158', all entries are ignored.","Could not retrieve SMILES for CID '5284483', all entries are ignored.","Could not retrieve SMILES for CID '26633', all entries are ignored.","Could not retrieve SMILES for CID '8722', all entries are ignored.","Could not retrieve SMILES for CID '5284484', all entries are ignored.","Could not retrieve SMILES for CID '26793', all entries are ignored."]}
diff --git a/data/Carcinogenicity-Rat.json b/data/Carcinogenicity-Rat.json
index 5ce2a17..6630c17 100644
--- a/data/Carcinogenicity-Rat.json
+++ b/data/Carcinogenicity-Rat.json
@@ -1 +1 @@
-{"species":"Rat","endpoint":"Carcinogenicity","source":"https://pubchem.ncbi.nlm.nih.gov/rest/pug/assay/aid/1208","qmrf":null,"warnings":["Ignoring CID 7850/ SMILES C=CCCl, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '7850', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Ignoring CID 2347/ SMILES CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2, because PubChem activity is ''.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '2347', all entries are ignored.","Ignoring CID 6423/ SMILES C([N+](=O)[O-])(Cl)(Cl)Cl, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '6423', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Ignoring CID 3068143/ SMILES CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Cl.Cl, because PubChem activity is 'Unspecified'.","Ignoring CID 441411/ SMILES CNCC(C1=CC(=C(C=C1)O)O)O.Cl, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '3068143', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '441411', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Ignoring CID 3032604/ SMILES CCN(CC)C(=O)C(=C(C)OP(=O)(OC)OC)Cl, because PubChem activity is 'Unspecified'.","Ignoring CID 5284449/ SMILES C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.O.Cl.Cl, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '3032604', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '5284449', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Ignoring CID 5284462/ SMILES COP(=O)(OC)OC(=CCl)C1=CC(=C(C=C1Cl)Cl)Cl, because PubChem activity is ''.","Could not retrieve SMILES for CID '5284462', all entries are ignored.","Ignoring CID 7499/ SMILES C=CC1CCC=CC1, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '7499', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored."]}
+{"species":"Rat","endpoint":"Carcinogenicity","source":"https://pubchem.ncbi.nlm.nih.gov/bioassay/1208","qmrf":{"group":"QMRF 4.12. Carcinogenicity","name":"OECD 451 Carcinogenicity Studies"},"warnings":["Ignoring CID 7850/ SMILES C=CCCl, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '7850', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Ignoring CID 2347/ SMILES CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2, because PubChem activity is ''.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '2347', all entries are ignored.","Ignoring CID 6423/ SMILES C([N+](=O)[O-])(Cl)(Cl)Cl, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '6423', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Ignoring CID 3068143/ SMILES CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Cl.Cl, because PubChem activity is 'Unspecified'.","Ignoring CID 441411/ SMILES CNCC(C1=CC(=C(C=C1)O)O)O.Cl, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '3068143', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '441411', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Ignoring CID 3032604/ SMILES CCN(CC)C(=O)C(=C(C)OP(=O)(OC)OC)Cl, because PubChem activity is 'Unspecified'.","Ignoring CID 5284449/ SMILES C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.O.Cl.Cl, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '3032604', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '5284449', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Ignoring CID 5284462/ SMILES COP(=O)(OC)OC(=CCl)C1=CC(=C(C=C1Cl)Cl)Cl, because PubChem activity is ''.","Could not retrieve SMILES for CID '5284462', all entries are ignored.","Ignoring CID 7499/ SMILES C=CC1CCC=CC1, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '7499', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored."]}
diff --git a/data/Carcinogenicity-Rat_(TD50).csv b/data/Carcinogenicity-Rat_(TD50).csv
new file mode 100644
index 0000000..2e5460f
--- /dev/null
+++ b/data/Carcinogenicity-Rat_(TD50).csv
@@ -0,0 +1,573 @@
+SID,SMILES,-log10(Carcinogenicity-Rat_(TD50) [mmol/kg-bw/day])
+48413129,CC=O,-0.5403294747908738
+48413132,CC(=O)N,-0.4842998393467858
+48413133,CC(=O)NC1=CC=C(C=C1)O,-0.5145477526602861
+48413135,CC(=NNC1=NC=C(S1)C2=CC=C(O2)[N+](=O)[O-])C,1.6439741428068773
+48413137,CC(=NO)C,0.7798919119599449
+48413138,CC(=O)OC(C=C)C1=CC2=C(C=C1)OCO2,0.9430951486635274
+48413143,CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2,2.252588192113577
+48413145,CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2,2.2628073572952627
+48413153,CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3C)C,2.8041003475907664
+48413154,C=CC(=O)N,1.2773660774661877
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diff --git a/data/Carcinogenicity-Rat_(TD50).json b/data/Carcinogenicity-Rat_(TD50).json
new file mode 100644
index 0000000..482eb2f
--- /dev/null
+++ b/data/Carcinogenicity-Rat_(TD50).json
@@ -0,0 +1 @@
+{"species":"Rat (TD50)","endpoint":"Carcinogenicity","source":"https://pubchem.ncbi.nlm.nih.gov/bioassay/1208","unit":"mmol/kg-bw/day","qmrf":{"group":"QMRF 4.12. Carcinogenicity","name":"OECD 451 Carcinogenicity Studies"},"warnings":["Ignoring CID 5324279/ SMILES CC=NO, because PubChem activity is ''.","Ignoring CID 1989/ SMILES CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2, because PubChem activity is ''.","Ignoring CID 6342/ SMILES CC#N, because PubChem activity is ''.","Ignoring CID 34209/ SMILES CC(=O)NC1=CC=CC2=C1CC3=CC=CC=C32, because PubChem activity is ''.","Ignoring CID 34210/ SMILES CC(=O)NC1=CC=CC2=C1C3=CC=CC=C3C2, because PubChem activity is ''.","Ignoring CID 2018/ SMILES CC(=O)NC1=CC=C(C=C1)CC(=O)O, because PubChem activity is ''.","Ignoring CID 12035/ SMILES CC(=O)NC(CS)C(=O)O, because PubChem activity is ''.","Ignoring CID 7847/ SMILES C=CC=O, because PubChem activity is ''.","Ignoring CID 62477/ SMILES CCOC(C=C)OCC, because PubChem activity is ''.","Ignoring CID 9577004/ SMILES C=CC=NO, because PubChem activity is ''.","Ignoring CID 6581/ SMILES C=CC(=O)O, because PubChem activity is ''.","Ignoring CID 5284337/ SMILES CCC(C)C1C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)OC(C(C(=O)N1)NC(=O)C3=C(C(=O)C(=C4C3=NC5=C(C=CC(=C5O4)C)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)C)N)C)C(C)C)C)C, because PubChem activity is ''.","Ignoring CID 12364/ SMILES C(CCC(=O)N)CC(=O)N, because PubChem activity is ''.","Ignoring CID 14421/ SMILES COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1, because PubChem activity is ''.","Ignoring CID 30951/ SMILES C=CCOC1=C(C=C(C=C1)CC(=O)O)Cl, because PubChem activity is ''.","Ignoring CID 9570071/ SMILES CC(C)(C=NOC(=O)NC)SC, because PubChem activity is ''.","Ignoring CID 24860538/ SMILES C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 23691965/ SMILES CCCCCCCCCCC(C)C1=CC=C(C=C1)S(=O)(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 62452/ SMILES CCCCCCCCCC[N+](C)(C)[O-], because PubChem activity is ''.","Ignoring CID 204/ SMILES C1(C(=O)NC(=O)N1)NC(=O)N, because PubChem activity is ''.","Ignoring CID 7858/ SMILES C=CCO, because PubChem activity is ''.","Ignoring CID 7850/ SMILES C=CCCl, because PubChem activity is ''.","Ignoring CID 7838/ SMILES C=CCOCC1CO1, because PubChem activity is ''.","Ignoring CID 24856/ SMILES [O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[K+], because PubChem activity is ''.","Ignoring CID 28207/ SMILES CCOC1=C(C=C(C=C1)NC(=O)C)N, because PubChem activity is ''.","Ignoring CID 8588/ SMILES CCN1C2=C(C=C(C=C2)N)C3=CC=CC=C31, because PubChem activity is ''.","Ignoring CID 84048/ SMILES C1=CC=C(C=C1)C2C(=O)N=C(O2)N.[OH-].[OH-].[Mg+2], because PubChem activity is ''.","Ignoring CID 564/ SMILES C(CCC(=O)O)CCN, because PubChem activity is ''.","Ignoring CID 93296/ SMILES C1=CC(=CC=C1N)N(CCO)CCO.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 5284342/ SMILES C(C(=O)O)C(CC(=O)[O-])(C(=O)[O-])O.[NH4+].[NH4+], because PubChem activity is ''.","Ignoring CID 2164/ SMILES CCC1(C(=O)NC(=O)NC1=O)CCC(C)C, because PubChem activity is ''.","Ignoring CID 6055/ SMILES CC(CC1=CC=CC=C1)N.CC(CC1=CC=CC=C1)N.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 23565/ SMILES CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C.O.O.O, because PubChem activity is ''.","Ignoring CID 637563/ SMILES CC=CC1=CC=C(C=C1)OC, because PubChem activity is ''.","Ignoring CID 7541/ SMILES C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 6115/ SMILES C1=CC=C(C=C1)N, because PubChem activity is ''.","Ignoring CID 2734956/ SMILES COC1=CC=C(C=C1)N.Cl, because PubChem activity is ''.","Ignoring CID 227/ SMILES C1=CC=C(C(=C1)C(=O)O)N, because PubChem activity is ''.","Ignoring CID 154914/ SMILES COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 38037/ SMILES C1=CC(=CC(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl, because PubChem activity is ''.","Ignoring CID 63103/ SMILES C1=CC(=C(C(=C1)Cl)Cl)C2=C(C=C(C=C2)Cl)Cl, because PubChem activity is ''.","Ignoring CID 40470/ SMILES C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 38018/ SMILES C1=CC(=C(C(=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 23677060/ SMILES O[As](=O)(O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 443495/ SMILES [O-][As]=O.[Na+], because PubChem activity is ''.","Ignoring CID 23424000/ SMILES C(C(C1C(=C(C(=O)O1)O)[O-])O)O.[Na+], because PubChem activity is ''.","Ignoring CID 54670067/ SMILES C(C(C1C(=C(C(=O)O1)O)O)O)O, because PubChem activity is ''.","Ignoring CID 134601/ SMILES COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N, because PubChem activity is ''.","Ignoring CID 2244/ SMILES CC(=O)OC1=CC=CC=C1C(=O)O, because PubChem activity is ''.","Ignoring CID 2247/ SMILES COC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F, because PubChem activity is ''.","Ignoring CID 119274/ SMILES CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O.Cl, because PubChem activity is ''.","Ignoring CID 174174/ SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 65114/ SMILES C1=NN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O, because PubChem activity is ''.","Ignoring CID 2265/ SMILES CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-], because PubChem activity is ''.","Could not retrieve SMILES for CID '5324279', all entries are ignored.","Could not retrieve SMILES for CID '1989', all entries are ignored.","Could not retrieve SMILES for CID '6342', all entries are ignored.","Could not retrieve SMILES for CID '34209', all entries are ignored.","Could not retrieve SMILES for CID '34210', all entries are ignored.","Could not retrieve SMILES for CID '2018', all entries are ignored.","Could not retrieve SMILES for CID '12035', all entries are ignored.","Could not retrieve SMILES for CID '7847', all entries are ignored.","Could not retrieve SMILES for CID '62477', all entries are ignored.","Could not retrieve SMILES for CID '9577004', all entries are ignored.","Could not retrieve SMILES for CID '6581', all entries are ignored.","Could not retrieve SMILES for CID '5284337', all entries are ignored.","Could not retrieve SMILES for CID '12364', all entries are ignored.","Could not retrieve SMILES for CID '14421', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '30951', all entries are ignored.","Could not retrieve SMILES for CID '9570071', all entries are ignored.","Could not retrieve SMILES for CID '24860538', all entries are ignored.","Could not retrieve SMILES for CID '23691965', all entries are ignored.","Could not retrieve SMILES for CID '62452', all entries are ignored.","Could not retrieve SMILES for CID '204', all entries are ignored.","Could not retrieve SMILES for CID '7858', all entries are ignored.","Could not retrieve SMILES for CID '7850', all entries are ignored.","Could not retrieve SMILES for CID '7838', all entries are ignored.","Could not retrieve SMILES for CID '24856', all entries are ignored.","Could not retrieve SMILES for CID '28207', all entries are ignored.","Could not retrieve SMILES for CID '8588', all entries are ignored.","Could not retrieve SMILES for CID '84048', all entries are ignored.","Could not retrieve SMILES for CID '564', all entries are ignored.","Could not retrieve SMILES for CID '93296', all entries are ignored.","Could not retrieve SMILES for CID '5284342', all entries are ignored.","Could not retrieve SMILES for CID '2164', all entries are ignored.","Could not retrieve SMILES for CID '6055', all entries are ignored.","Could not retrieve SMILES for CID '23565', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '637563', all entries are ignored.","Could not retrieve SMILES for CID '7541', all entries are ignored.","Could not retrieve SMILES for CID '6115', all entries are ignored.","Could not retrieve SMILES for CID '2734956', all entries are ignored.","Could not retrieve SMILES for CID '227', all entries are ignored.","Could not retrieve SMILES for CID '154914', all entries are ignored.","Could not retrieve SMILES for CID '38037', all entries are ignored.","Could not retrieve SMILES for CID '63103', all entries are ignored.","Could not retrieve SMILES for CID '40470', all entries are ignored.","Could not retrieve SMILES for CID '38018', all entries are ignored.","Could not retrieve SMILES for CID '23677060', all entries are ignored.","Could not retrieve SMILES for CID '443495', all entries are ignored.","Could not retrieve SMILES for CID '23424000', all entries are ignored.","Could not retrieve SMILES for CID '54670067', all entries are ignored.","Could not retrieve SMILES for CID '134601', all entries are ignored.","Could not retrieve SMILES for CID '2244', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '2247', all entries are ignored.","Could not retrieve SMILES for CID '119274', all entries are ignored.","Could not retrieve SMILES for CID '174174', all entries are ignored.","Could not retrieve SMILES for CID '65114', all entries are ignored.","Could not retrieve SMILES for CID '2265', all entries are ignored.","Ignoring CID 65948/ SMILES CC1=C(C(C(=C(N1)N)C(=O)OC2CN(C2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC(C)C, because PubChem activity is ''.","Ignoring CID 33557/ SMILES [N-]=[N+]=[N-].[Na+], because PubChem activity is ''.","Ignoring CID 2268/ SMILES COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1, because PubChem activity is ''.","Ignoring CID 6211/ SMILES C1C(=O)NC(=O)NC1=O, because PubChem activity is ''.","Ignoring CID 10980/ SMILES CC(=O)[O-].CC(=O)[O-].[Ba+2], because PubChem activity is ''.","Ignoring CID 5284346/ SMILES O.O.[Cl-].[Cl-].[Ba+2], because PubChem activity is ''.","Ignoring CID 6109982/ SMILES C1=CC(=CC=C1C(=O)O)NN=C2C=CC(=O)C(=C2)C(=O)O, because PubChem activity is ''.","Ignoring CID 240/ SMILES C1=CC=C(C=C1)C=O, because PubChem activity is ''.","Ignoring CID 517055/ SMILES C1=CC=C(C=C1)C(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 7064/ SMILES C1=CC=C(C=C1)C2=NC(=NC(=N2)N)N, because PubChem activity is ''.","Ignoring CID 243/ SMILES C1=CC=C(C=C1)C(=O)O, because PubChem activity is ''.","Ignoring CID 8400/ SMILES C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O, because PubChem activity is ''.","Ignoring CID 7220/ SMILES C1=CC2=NNN=C2C=C1, because PubChem activity is ''.","Ignoring CID 8785/ SMILES CC(=O)OCC1=CC=CC=C1, because PubChem activity is ''.","Ignoring CID 244/ SMILES C1=CC=C(C=C1)CO, because PubChem activity is ''.","Ignoring CID 7503/ SMILES C1=CC=C(C=C1)CCl, because PubChem activity is ''.","Ignoring CID 8425/ SMILES C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)O, because PubChem activity is ''.","Ignoring CID 2346/ SMILES C1=CC=C(C=C1)CN=C=S, because PubChem activity is ''.","Ignoring CID 18170/ SMILES C1=CC=C(C=C1)CSC#N, because PubChem activity is ''.","Ignoring CID 26077/ SMILES [Be+2].[O-]S(=O)(=O)[O-], because PubChem activity is ''.","Ignoring CID 5284347/ SMILES C1=CC=C(C=C1)C2=CC=CC=C2N.Cl, because PubChem activity is ''.","Ignoring CID 16682746/ SMILES CCCC[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)CCCC, because PubChem activity is ''.","Ignoring CID 7944/ SMILES CC(CCl)OC(C)CCl, because PubChem activity is ''.","Ignoring CID 5382/ SMILES C1=CC(=CC=C1OC2=C(C=C(C=N2)Cl)Cl)OC3=C(C=C(C=N3)Cl)Cl, because PubChem activity is ''.","Ignoring CID 42648/ SMILES C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=CS3)N(CCO)CCO, because PubChem activity is ''.","Ignoring CID 8086/ SMILES CC(CNCC(C)O)O, because PubChem activity is ''.","Ignoring CID 6328152/ SMILES O=[Bi].Cl, because PubChem activity is ''.","Ignoring CID 6623/ SMILES CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O, because PubChem activity is ''.","Ignoring CID 5359750/ SMILES CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)[O-])C=C(C(=NNC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])C2=O)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 19700/ SMILES CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 5284351/ SMILES C1=CC2=C(C=C1S(=O)(=O)[O-])C(=O)C(=C3C(=O)C4=C(N3)C=CC(=C4)S(=O)(=O)[O-])N2.[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 36383/ SMILES C1=CC(=C(C=C1N(CCO)CCO)[N+](=O)[O-])NCCO, because PubChem activity is ''.","Ignoring CID 8133/ SMILES CCCCOCCO, because PubChem activity is ''.","Ignoring CID 8005/ SMILES CCCCCl, because PubChem activity is ''.","Ignoring CID 6929/ SMILES CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CO, because PubChem activity is ''.","Ignoring CID 17004/ SMILES CC1=CC(=C(C=C1)O)C(C)(C)C, because PubChem activity is ''.","Ignoring CID 9570281/ SMILES CCCCN(C(=N[N+](=O)[O-])N)N=O, because PubChem activity is ''.","Ignoring CID 31404/ SMILES CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C, because PubChem activity is ''.","Ignoring CID 12902/ SMILES CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C, because PubChem activity is ''.","Ignoring CID 7393/ SMILES CC(C)(C)C1=CC=C(C=C1)O, because PubChem activity is ''.","Ignoring CID 11595/ SMILES CCCCNC(=O)N, because PubChem activity is ''.","Ignoring CID 7302/ SMILES C1CC(=O)OC1, because PubChem activity is ''.","Ignoring CID 10986/ SMILES CC(=O)[O-].CC(=O)[O-].[Cd+2], because PubChem activity is ''.","Ignoring CID 5284356/ SMILES O.[Cl-].[Cl-].[Cd+2], because PubChem activity is ''.","Ignoring CID 16211218/ SMILES O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Cd+2].[Cd+2].[Cd+2], because PubChem activity is ''.","Ignoring CID 2519/ SMILES CN1C=NC2=C1C(=O)N(C(=O)N2C)C, because PubChem activity is ''.","Ignoring CID 6116/ SMILES CC(=O)[O-].CC(=O)[O-].[Ca+2], because PubChem activity is ''.","Ignoring CID 5284359/ SMILES [Cl-].[Cl-].[Ca+2], because PubChem activity is ''.","Ignoring CID 13144/ SMILES CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Ca+2], because PubChem activity is ''.","Ignoring CID 5284360/ SMILES CN(C)C(=O)COC(=O)CC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)N=C(N)N.CS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 2540/ SMILES CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OC(C)OC(=O)OC6CCCCC6, because PubChem activity is ''.","Ignoring CID 7768/ SMILES C1CCC(=O)NCC1, because PubChem activity is ''.","Ignoring CID 8480/ SMILES C1=CC(=CC=C1NC(=O)N)[As](=O)(O)O, because PubChem activity is ''.","Ignoring CID 6488/ SMILES CCC(CC)(C(=O)NC(=O)N)Br, because PubChem activity is ''.","Ignoring CID 5280489/ SMILES CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C, because PubChem activity is ''.","Could not retrieve SMILES for CID '65948', all entries are ignored.","Could not retrieve SMILES for CID '33557', all entries are ignored.","Could not retrieve SMILES for CID '2268', all entries are ignored.","Could not retrieve SMILES for CID '6211', all entries are ignored.","Could not retrieve SMILES for CID '10980', all entries are ignored.","Could not retrieve SMILES for CID '5284346', all entries are ignored.","Could not retrieve SMILES for CID '6109982', all entries are ignored.","Could not retrieve SMILES for CID '240', all entries are ignored.","Could not retrieve SMILES for CID '517055', all entries are ignored.","Could not retrieve SMILES for CID '7064', all entries are ignored.","Could not retrieve SMILES for CID '243', all entries are ignored.","Could not retrieve SMILES for CID '8400', all entries are ignored.","Could not retrieve SMILES for CID '7220', all entries are ignored.","Could not retrieve SMILES for CID '8785', all entries are ignored.","Could not retrieve SMILES for CID '244', all entries are ignored.","Could not retrieve SMILES for CID '7503', all entries are ignored.","Could not retrieve SMILES for CID '8425', all entries are ignored.","Could not retrieve SMILES for CID '2346', all entries are ignored.","Could not retrieve SMILES for CID '18170', all entries are ignored.","Could not retrieve SMILES for CID '26077', all entries are ignored.","Could not retrieve SMILES for CID '5284347', all entries are ignored.","Could not retrieve SMILES for CID '16682746', all entries are ignored.","Could not retrieve SMILES for CID '7944', all entries are ignored.","Could not retrieve SMILES for CID '5382', all entries are ignored.","Could not retrieve SMILES for CID '42648', all entries are ignored.","Could not retrieve SMILES for CID '8086', all entries are ignored.","Could not retrieve SMILES for CID '6328152', all entries are ignored.","Could not retrieve SMILES for CID '6623', all entries are ignored.","Could not retrieve SMILES for CID '5359750', all entries are ignored.","Could not retrieve SMILES for CID '19700', all entries are ignored.","Could not retrieve SMILES for CID '5284351', all entries are ignored.","Could not retrieve SMILES for CID '36383', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '8133', all entries are ignored.","Could not retrieve SMILES for CID '8005', all entries are ignored.","Could not retrieve SMILES for CID '6929', all entries are ignored.","Could not retrieve SMILES for CID '17004', all entries are ignored.","Could not retrieve SMILES for CID '9570281', all entries are ignored.","Could not retrieve SMILES for CID '31404', all entries are ignored.","Could not retrieve SMILES for CID '12902', all entries are ignored.","Could not retrieve SMILES for CID '7393', all entries are ignored.","Could not retrieve SMILES for CID '11595', all entries are ignored.","Could not retrieve SMILES for CID '7302', all entries are ignored.","Could not retrieve SMILES for CID '10986', all entries are ignored.","Could not retrieve SMILES for CID '5284356', all entries are ignored.","Could not retrieve SMILES for CID '16211218', all entries are ignored.","Could not retrieve SMILES for CID '2519', all entries are ignored.","Could not retrieve SMILES for CID '6116', all entries are ignored.","Could not retrieve SMILES for CID '5284359', all entries are ignored.","Could not retrieve SMILES for CID '13144', all entries are ignored.","Could not retrieve SMILES for CID '5284360', all entries are ignored.","Could not retrieve SMILES for CID '2540', all entries are ignored.","Could not retrieve SMILES for CID '7768', all entries are ignored.","Could not retrieve SMILES for CID '8480', all entries are ignored.","Could not retrieve SMILES for CID '6488', all entries are ignored.","Could not retrieve SMILES for CID '5280489', all entries are ignored.","Ignoring CID 2662/ SMILES CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F, because PubChem activity is ''.","Ignoring CID 2663/ SMILES CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C, because PubChem activity is ''.","Ignoring CID 83927/ SMILES CC1OC2(CN3CCC2CC3)CS1.CC1OC2(CN3CCC2CC3)CS1.O.Cl.Cl, because PubChem activity is ''.","Ignoring CID 2707/ SMILES C(C(Cl)(Cl)Cl)(O)O, because PubChem activity is ''.","Ignoring CID 8630/ SMILES C1=C(C=C(C(=C1N)Cl)C(=O)O)Cl, because PubChem activity is ''.","Ignoring CID 5959/ SMILES C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 24860539/ SMILES C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 5284361/ SMILES CCC(CCC(C(CC(C(C(CCl)Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 5284362/ SMILES CCCC(CCC(CCC(CCC(CCC(CCC(CCC(C)Cl)Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 24526/ SMILES ClCl, because PubChem activity is ''.","Ignoring CID 6/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl, because PubChem activity is ''.","Ignoring CID 6945/ SMILES C1=CC=C(C(=C1)[N+](=O)[O-])Cl, because PubChem activity is ''.","Ignoring CID 7474/ SMILES C1=CC(=CC=C1[N+](=O)[O-])Cl, because PubChem activity is ''.","Ignoring CID 22584/ SMILES C1=CC(=C(C=C1N)Cl)N.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 31370/ SMILES CC(CCl)O, because PubChem activity is ''.","Ignoring CID 7255/ SMILES CC1=C(C=C(C=C1)N)Cl, because PubChem activity is ''.","Ignoring CID 7260/ SMILES CC1=C(C=C(C=C1)Cl)N, because PubChem activity is ''.","Ignoring CID 18487/ SMILES CC1=C(C=CC(=C1)Cl)N.Cl, because PubChem activity is ''.","Ignoring CID 10757/ SMILES C1=CC=C(C=C1)C(=O)CCl, because PubChem activity is ''.","Ignoring CID 8805/ SMILES CC(=O)NC1=CC=C(C=C1)C(=O)CCl, because PubChem activity is ''.","Ignoring CID 7812/ SMILES C1=CC(=CC=C1N)Cl, because PubChem activity is ''.","Ignoring CID 17604/ SMILES C1=CC=C(C(=C1)C=C(C#N)C#N)Cl, because PubChem activity is ''.","Ignoring CID 10522/ SMILES CCOC(=O)C(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O, because PubChem activity is ''.","Ignoring CID 31296/ SMILES C(Cl)(Br)Br, because PubChem activity is ''.","Ignoring CID 6372/ SMILES C(F)(F)Cl, because PubChem activity is ''.","Ignoring CID 6337/ SMILES CCCl, because PubChem activity is ''.","Ignoring CID 13836/ SMILES C[N+](C)(C)CCCl.[Cl-], because PubChem activity is ''.","Ignoring CID 23392/ SMILES C1=CC=NC(=C1)CCl.Cl, because PubChem activity is ''.","Ignoring CID 119175/ SMILES CC1C2=NN=C(N2C3=C(C=C(S3)CCC4=CC=C(C=C4)CC(C)C)C(=N1)C5=CC=CC=C5Cl)C, because PubChem activity is ''.","Ignoring CID 16685/ SMILES C1=CC(=CC=C1SC2=CC(=C(C=C2Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 6423/ SMILES C([N+](=O)[O-])(Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 17822/ SMILES C(C(F)(F)F)(F)Cl, because PubChem activity is ''.","Ignoring CID 5284366/ SMILES C[NH+](C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=CC(=O)[O-])C(=O)O, because PubChem activity is ''.","Ignoring CID 2727/ SMILES CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl, because PubChem activity is ''.","Ignoring CID 6209/ SMILES C[N+](C)(C)CCO.[Cl-], because PubChem activity is ''.","Ignoring CID 517277/ SMILES O=[Cr]O[Cr]=O, because PubChem activity is ''.","Ignoring CID 14012/ SMILES CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Cr+3], because PubChem activity is ''.","Ignoring CID 2756/ SMILES CC1=C(N=CN1)CSCCNC(=NC)NC#N, because PubChem activity is ''.","Ignoring CID 637511/ SMILES C1=CC=C(C=C1)C=CC=O, because PubChem activity is ''.","Ignoring CID 638011/ SMILES CC(=CCCC(=CC=O)C)C, because PubChem activity is ''.","Ignoring CID 311/ SMILES C(C(=O)O)C(CC(=O)O)(C(=O)O)O, because PubChem activity is ''.","Ignoring CID 71697/ SMILES CC(C)(C(=O)O)OCC1=CC=C(C=C1)C2=CC=C(C=C2)Cl, because PubChem activity is ''.","Ignoring CID 14992/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O.C(CO)N, because PubChem activity is ''.","Ignoring CID 16307/ SMILES C1=CC(=CC(=C1)Cl)C2=CC(=CC=C2)Cl, because PubChem activity is ''.","Ignoring CID 5284371/ SMILES CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O, because PubChem activity is ''.","Ignoring CID 220401/ SMILES CNC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC, because PubChem activity is ''.","Ignoring CID 63257/ SMILES CC1=CC2=C(C=C1)C(=NC(=O)N2C(C)C)C3=CC(=CC=C3)O, because PubChem activity is ''.","Ignoring CID 2871/ SMILES CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C, because PubChem activity is ''.","Ignoring CID 10005/ SMILES C(#N)N=C(N)N, because PubChem activity is ''.","Ignoring CID 23665706/ SMILES C1CCC(CC1)NS(=O)(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 25051/ SMILES C1=CN2C3C(C(C(O3)CO)O)OC2=NC1=N, because PubChem activity is ''.","Ignoring CID 444041/ SMILES C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)O, because PubChem activity is ''.","Ignoring CID 7967/ SMILES C1CCC(=O)CC1, because PubChem activity is ''.","Ignoring CID 2723770/ SMILES C1CCC(CC1)N.Cl, because PubChem activity is ''.","Ignoring CID 88275/ SMILES C1CCC(CC1)N.OS(=O)(=O)O, because PubChem activity is ''.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '2662', all entries are ignored.","Could not retrieve SMILES for CID '2663', all entries are ignored.","Could not retrieve SMILES for CID '83927', all entries are ignored.","Could not retrieve SMILES for CID '2707', all entries are ignored.","Could not retrieve SMILES for CID '8630', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '5959', all entries are ignored.","Could not retrieve SMILES for CID '24860539', all entries are ignored.","Could not retrieve SMILES for CID '5284361', all entries are ignored.","Could not retrieve SMILES for CID '5284362', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '24526', all entries are ignored.","Could not retrieve SMILES for CID '6', all entries are ignored.","Could not retrieve SMILES for CID '6945', all entries are ignored.","Could not retrieve SMILES for CID '7474', all entries are ignored.","Could not retrieve SMILES for CID '22584', all entries are ignored.","Could not retrieve SMILES for CID '31370', all entries are ignored.","Could not retrieve SMILES for CID '7255', all entries are ignored.","Could not retrieve SMILES for CID '7260', all entries are ignored.","Could not retrieve SMILES for CID '18487', all entries are ignored.","Could not retrieve SMILES for CID '10757', all entries are ignored.","Could not retrieve SMILES for CID '8805', all entries are ignored.","Could not retrieve SMILES for CID '7812', all entries are ignored.","Could not retrieve SMILES for CID '17604', all entries are ignored.","Could not retrieve SMILES for CID '10522', all entries are ignored.","Could not retrieve SMILES for CID '31296', all entries are ignored.","Could not retrieve SMILES for CID '6372', all entries are ignored.","Could not retrieve SMILES for CID '6337', all entries are ignored.","Could not retrieve SMILES for CID '13836', all entries are ignored.","Could not retrieve SMILES for CID '23392', all entries are ignored.","Could not retrieve SMILES for CID '119175', all entries are ignored.","Could not retrieve SMILES for CID '16685', all entries are ignored.","Could not retrieve SMILES for CID '6423', all entries are ignored.","Could not retrieve SMILES for CID '17822', all entries are ignored.","Could not retrieve SMILES for CID '5284366', all entries are ignored.","Could not retrieve SMILES for CID '2727', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '6209', all entries are ignored.","Could not retrieve SMILES for CID '517277', all entries are ignored.","Could not retrieve SMILES for CID '14012', all entries are ignored.","Could not retrieve SMILES for CID '2756', all entries are ignored.","Could not retrieve SMILES for CID '637511', all entries are ignored.","Could not retrieve SMILES for CID '638011', all entries are ignored.","Could not retrieve SMILES for CID '311', all entries are ignored.","Could not retrieve SMILES for CID '71697', all entries are ignored.","Could not retrieve SMILES for CID '14992', all entries are ignored.","Could not retrieve SMILES for CID '16307', all entries are ignored.","Could not retrieve SMILES for CID '5284371', all entries are ignored.","Could not retrieve SMILES for CID '220401', all entries are ignored.","Could not retrieve SMILES for CID '63257', all entries are ignored.","Could not retrieve SMILES for CID '2871', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '10005', all entries are ignored.","Could not retrieve SMILES for CID '23665706', all entries are ignored.","Could not retrieve SMILES for CID '25051', all entries are ignored.","Could not retrieve SMILES for CID '444041', all entries are ignored.","Could not retrieve SMILES for CID '7967', all entries are ignored.","Could not retrieve SMILES for CID '2723770', all entries are ignored.","Could not retrieve SMILES for CID '88275', all entries are ignored.","Ignoring CID 5284373/ SMILES CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C, because PubChem activity is ''.","Ignoring CID 60960/ SMILES C(C(C(=O)O)N)S.Cl, because PubChem activity is ''.","Ignoring CID 6294/ SMILES C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 3035/ SMILES C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl, because PubChem activity is ''.","Ignoring CID 189821/ SMILES CC1=NC2(C(O1)CC3C2(CC(C4C3CCC5=CC(=O)C=CC45C)O)C)C(=O)COC(=O)C, because PubChem activity is ''.","Ignoring CID 40585/ SMILES CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C, because PubChem activity is ''.","Ignoring CID 8550/ SMILES COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC, because PubChem activity is ''.","Ignoring CID 5743/ SMILES CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C, because PubChem activity is ''.","Ignoring CID 8560/ SMILES C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C, because PubChem activity is ''.","Ignoring CID 5284377/ SMILES C1=CC(=C(C=C1N)S(=O)(=O)[O-])C=CC2=C(C=C(C=C2)N)S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 8715/ SMILES C1=CC(=C(C=C1N)N)O.Cl.Cl, because PubChem activity is ''.","Ignoring CID 27324/ SMILES CC1=C(C=CC=C1N)N.Cl.Cl, because PubChem activity is ''.","Ignoring CID 22856/ SMILES CC1=C(C=CC(=C1)N)N.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 3016/ SMILES CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 3017/ SMILES CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C, because PubChem activity is ''.","Ignoring CID 9216/ SMILES C1=CC=C2C(=C1)OC3=CC=CC=C3O2, because PubChem activity is ''.","Ignoring CID 3036234/ SMILES CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOC(=O)C2=CC=CC=C2)SC(=O)C3=CC=CC=C3)C.Cl, because PubChem activity is ''.","Ignoring CID 154903/ SMILES C1=CC2=C(C=C(C=C2N=C1)Br)Br, because PubChem activity is ''.","Ignoring CID 16682740/ SMILES CCCC[Sn](CCCC)(OC(=O)C)OC(=O)C, because PubChem activity is ''.","Ignoring CID 11860/ SMILES C1=C(C=C(C(=C1Cl)N)Cl)N, because PubChem activity is ''.","Ignoring CID 7239/ SMILES C1=CC=C(C(=C1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 36613/ SMILES C1=CC2=C(C=C1Cl)OC3=C(O2)C=C(C=C3)Cl, because PubChem activity is ''.","Ignoring CID 6391/ SMILES C(F)(F)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 6625/ SMILES C1=CC(=CC=C1S(=O)(=O)C2=CC=C(C=C2)Cl)Cl, because PubChem activity is ''.","Ignoring CID 6365/ SMILES CC(Cl)Cl, because PubChem activity is ''.","Ignoring CID 8449/ SMILES C1=CC(=C(C=C1Cl)Cl)O, because PubChem activity is ''.","Ignoring CID 1486/ SMILES C1=CC(=C(C=C1Cl)Cl)OCC(=O)O, because PubChem activity is ''.","Ignoring CID 6564/ SMILES CC(CCl)Cl, because PubChem activity is ''.","Ignoring CID 8268/ SMILES C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl, because PubChem activity is ''.","Ignoring CID 727200/ SMILES C1CCC(CC1)NC(=S)NC2CCCCC2, because PubChem activity is ''.","Ignoring CID 6673/ SMILES C1C2C3CC4C(C3C1C5C2O5)O4, because PubChem activity is ''.","Ignoring CID 969491/ SMILES C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 557083/ SMILES C12C3C(C4C1C5(C(C3(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl)C6C2O6, because PubChem activity is ''.","Ignoring CID 11254/ SMILES C1C(O1)C2CO2, because PubChem activity is ''.","Ignoring CID 4284/ SMILES CCN(CC)C(=O)C1=CC(=CC=C1)C, because PubChem activity is ''.","Ignoring CID 2730/ SMILES CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 16768/ SMILES CCC(CC)C(=O)NC(=O)N, because PubChem activity is ''.","Ignoring CID 636417/ SMILES CCN(CC)CC#CC(C)(C)OC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O.O.Cl, because PubChem activity is ''.","Ignoring CID 12051/ SMILES CCN(CC)C=O, because PubChem activity is ''.","Ignoring CID 5271566/ SMILES CCOC(=O)C=CC(=O)OCC, because PubChem activity is ''.","Ignoring CID 3009/ SMILES C(CC(C(F)F)(C(=O)O)N)CN, because PubChem activity is ''.","Ignoring CID 99681/ SMILES C1N=C(NC(=O)N1C2C(C(C(O2)CO)O)O)N, because PubChem activity is ''.","Ignoring CID 5283748/ SMILES CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C, because PubChem activity is ''.","Ignoring CID 590836/ SMILES CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C, because PubChem activity is ''.","Ignoring CID 636407/ SMILES CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O.Cl, because PubChem activity is ''.","Ignoring CID 3081/ SMILES CC1(C(=O)NC(=O)O1)C, because PubChem activity is ''.","Ignoring CID 3082/ SMILES CNC(=O)CSP(=S)(OC)OC, because PubChem activity is ''.","Ignoring CID 5284385/ SMILES COC1=CC(=C(C=C1)N)OC.Cl, because PubChem activity is ''.","Could not retrieve SMILES for CID '5284373', all entries are ignored.","Could not retrieve SMILES for CID '60960', all entries are ignored.","Could not retrieve SMILES for CID '6294', all entries are ignored.","Could not retrieve SMILES for CID '3035', all entries are ignored.","Could not retrieve SMILES for CID '189821', all entries are ignored.","Could not retrieve SMILES for CID '40585', all entries are ignored.","Could not retrieve SMILES for CID '8550', all entries are ignored.","Could not retrieve SMILES for CID '5743', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '8560', all entries are ignored.","Could not retrieve SMILES for CID '5284377', all entries are ignored.","Could not retrieve SMILES for CID '8715', all entries are ignored.","Could not retrieve SMILES for CID '27324', all entries are ignored.","Could not retrieve SMILES for CID '22856', all entries are ignored.","Could not retrieve SMILES for CID '3016', all entries are ignored.","Could not retrieve SMILES for CID '3017', all entries are ignored.","Could not retrieve SMILES for CID '9216', all entries are ignored.","Could not retrieve SMILES for CID '3036234', all entries are ignored.","Could not retrieve SMILES for CID '154903', all entries are ignored.","Could not retrieve SMILES for CID '16682740', all entries are ignored.","Could not retrieve SMILES for CID '11860', all entries are ignored.","Could not retrieve SMILES for CID '7239', all entries are ignored.","Could not retrieve SMILES for CID '36613', all entries are ignored.","Could not retrieve SMILES for CID '6391', all entries are ignored.","Could not retrieve SMILES for CID '6625', all entries are ignored.","Could not retrieve SMILES for CID '6365', all entries are ignored.","Could not retrieve SMILES for CID '8449', all entries are ignored.","Could not retrieve SMILES for CID '1486', all entries are ignored.","Could not retrieve SMILES for CID '6564', all entries are ignored.","Could not retrieve SMILES for CID '8268', all entries are ignored.","Could not retrieve SMILES for CID '727200', all entries are ignored.","Could not retrieve SMILES for CID '6673', all entries are ignored.","Could not retrieve SMILES for CID '969491', all entries are ignored.","Could not retrieve SMILES for CID '557083', all entries are ignored.","Could not retrieve SMILES for CID '11254', all entries are ignored.","Could not retrieve SMILES for CID '4284', all entries are ignored.","Could not retrieve SMILES for CID '2730', all entries are ignored.","Could not retrieve SMILES for CID '16768', all entries are ignored.","Could not retrieve SMILES for CID '636417', all entries are ignored.","Could not retrieve SMILES for CID '12051', all entries are ignored.","Could not retrieve SMILES for CID '5271566', all entries are ignored.","Could not retrieve SMILES for CID '3009', all entries are ignored.","Could not retrieve SMILES for CID '99681', all entries are ignored.","Could not retrieve SMILES for CID '5283748', all entries are ignored.","Could not retrieve SMILES for CID '590836', all entries are ignored.","Could not retrieve SMILES for CID '636407', all entries are ignored.","Could not retrieve SMILES for CID '3081', all entries are ignored.","Could not retrieve SMILES for CID '3082', all entries are ignored.","Could not retrieve SMILES for CID '5284385', all entries are ignored.","Ignoring CID 164788/ SMILES COC1=CC(=C2C3=C(CCC3)C(=O)OC2=C1)OC, because PubChem activity is ''.","Ignoring CID 4180030/ SMILES COC1=CC(=C2C(=C1)OC(=O)C3=C2C(=O)CC3)OC, because PubChem activity is ''.","Ignoring CID 135957/ SMILES COC1=CC(=C2C3=C(C(=O)CC3)C(=O)OC2=C1)OC, because PubChem activity is ''.","Ignoring CID 25815/ SMILES CC(=O)NCCSP(=S)(OC)OC, because PubChem activity is ''.","Ignoring CID 77459/ SMILES CN(C(=O)C1=CC=CC=C1C(=O)N(C)N=O)N=O, because PubChem activity is ''.","Ignoring CID 8441/ SMILES COC(=O)C1=CC=C(C=C1)C(=O)OC, because PubChem activity is ''.","Ignoring CID 31374/ SMILES CC(=O)N(C)C, because PubChem activity is ''.","Ignoring CID 14184/ SMILES CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2.Cl, because PubChem activity is ''.","Ignoring CID 6896/ SMILES CC1=C(C(=CC=C1)C)N, because PubChem activity is ''.","Ignoring CID 90509/ SMILES CC1(C(=O)NC(=O)NC1=O)C, because PubChem activity is ''.","Ignoring CID 15433/ SMILES CCCCCCCCCCCC[N+](C)(C)[O-], because PubChem activity is ''.","Ignoring CID 6228/ SMILES CN(C)C=O, because PubChem activity is ''.","Ignoring CID 5976/ SMILES CN(C)N, because PubChem activity is ''.","Ignoring CID 2723631/ SMILES CNC(=S)NC, because PubChem activity is ''.","Ignoring CID 147300/ SMILES CC(C)(C)C1=CC(=CC(=C1OS(=O)(=O)C)[N+](=O)[O-])[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 7549/ SMILES C1N2CN(CN1CN(C2)N=O)N=O, because PubChem activity is ''.","Ignoring CID 8461/ SMILES CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 8461/ SMILES CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 8461/ SMILES CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 8461/ SMILES CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 6531/ SMILES CCOP(=S)(OCC)SC1C(OCCO1)SP(=S)(OCC)OCC, because PubChem activity is ''.","Ignoring CID 8980/ SMILES CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.Cl, because PubChem activity is ''.","Ignoring CID 6319/ SMILES C1=CC=C(C=C1)NC2=CC=C(C=C2)NC3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 1775/ SMILES C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 5101732/ SMILES CCCN(CCC)C1=CC=C(C=C1)N=NC2=CC=[N+](C=C2)[O-], because PubChem activity is ''.","Ignoring CID 6537503/ SMILES CCC(O)OC(CC)O, because PubChem activity is ''.","Ignoring CID 522325/ SMILES CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 20819/ SMILES C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)([O-])[O-])O)O.[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 2724564/ SMILES C(=S)(N)NNC(=S)N, because PubChem activity is ''.","Ignoring CID 2777982/ SMILES C(=S)(C(=S)N)N, because PubChem activity is ''.","Ignoring CID 5284391/ SMILES CCCCCCCCCCCCC(=O)COC1=C(C(=O)OC1C(CO)O)O, because PubChem activity is ''.","Ignoring CID 836/ SMILES C1=CC(=C(C=C1CC(C(=O)O)N)O)O, because PubChem activity is ''.","Ignoring CID 65340/ SMILES C1=CC(=C(C=C1CCN)O)O.Cl, because PubChem activity is ''.","Ignoring CID 38668/ SMILES C1=CC=C(C(=C1)C2=NC(C(=O)N(C3=C2C=C(C=C3)Cl)CCO)O)F, because PubChem activity is ''.","Ignoring CID 5284392/ SMILES C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].O.O.O.[Na+].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 163838/ SMILES CCO.CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(CC4=CC=CC=C4)C5=CC=CC=C5.Cl, because PubChem activity is ''.","Ignoring CID 5281855/ SMILES C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O, because PubChem activity is ''.","Ignoring CID 3068143/ SMILES CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Cl.Cl, because PubChem activity is ''.","Ignoring CID 3220/ SMILES CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)O)O, because PubChem activity is ''.","Ignoring CID 3224/ SMILES C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 12358480/ SMILES C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 5359318/ SMILES CC(C(C1=CC=CC=C1)O)NC.CC(C(C1=CC=CC=C1)O)NC.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 441411/ SMILES CNCC(C1=CC(=C(C=C1)O)O)O.Cl, because PubChem activity is ''.","Ignoring CID 54680695/ SMILES C(C(C1C(=C(C(=O)O1)O)O)O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 5284394/ SMILES CCCCCCCCCCCCCCCCCC(=O)[O-].CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)[NH+](C)C)O)(C)O)C)C)O)(C)O, because PubChem activity is ''.","Ignoring CID 3261/ SMILES C1C2=NN=CN2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4, because PubChem activity is ''.","Ignoring CID 31586/ SMILES CC12CCC3C(C1CCC2OC(=O)CC4=CC=C(C=C4)N(CCCl)CCCl)CCC5=C3C=CC(=C5)OC(=O)CC6=CC=C(C=C6)N(CCCl)CCCl, because PubChem activity is ''.","Ignoring CID 2761171/ SMILES CCC1=NC=CC(=C1)C(=S)N, because PubChem activity is ''.","Ignoring CID 3293/ SMILES CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C, because PubChem activity is ''.","Ignoring CID 92185/ SMILES CCSCC(C(=O)O)N, because PubChem activity is ''.","Ignoring CID 6295/ SMILES CCC1=CC=C(C=C1)C(C2=CC=C(C=C2)CC)C(Cl)Cl, because PubChem activity is ''.","Ignoring CID 6501/ SMILES CCOC(=O)C1C(O1)(C)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 519829/ SMILES CCN(CC)C(=S)S[Te](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC, because PubChem activity is ''.","Ignoring CID 150736/ SMILES CCOC1=C(C(=O)OC1C(CO)O)O, because PubChem activity is ''.","Ignoring CID 7833/ SMILES C1CC2C(O2)CC1C3CO3, because PubChem activity is ''.","Ignoring CID 7720/ SMILES CCCCC(CC)CO, because PubChem activity is ''.","Ignoring CID 7641/ SMILES CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC, because PubChem activity is ''.","Could not retrieve SMILES for CID '164788', all entries are ignored.","Could not retrieve SMILES for CID '4180030', all entries are ignored.","Could not retrieve SMILES for CID '135957', all entries are ignored.","Could not retrieve SMILES for CID '25815', all entries are ignored.","Could not retrieve SMILES for CID '77459', all entries are ignored.","Could not retrieve SMILES for CID '8441', all entries are ignored.","Could not retrieve SMILES for CID '31374', all entries are ignored.","Could not retrieve SMILES for CID '14184', all entries are ignored.","Could not retrieve SMILES for CID '6896', all entries are ignored.","Could not retrieve SMILES for CID '90509', all entries are ignored.","Could not retrieve SMILES for CID '15433', all entries are ignored.","Could not retrieve SMILES for CID '6228', all entries are ignored.","Could not retrieve SMILES for CID '5976', all entries are ignored.","Could not retrieve SMILES for CID '2723631', all entries are ignored.","Could not retrieve SMILES for CID '147300', all entries are ignored.","Could not retrieve SMILES for CID '7549', all entries are ignored.","Could not retrieve SMILES for CID '8461', all entries are ignored.","Could not retrieve SMILES for CID '8461', all entries are ignored.","Could not retrieve SMILES for CID '8461', all entries are ignored.","Could not retrieve SMILES for CID '8461', all entries are ignored.","Could not retrieve SMILES for CID '6531', all entries are ignored.","Could not retrieve SMILES for CID '8980', all entries are ignored.","Could not retrieve SMILES for CID '6319', all entries are ignored.","Could not retrieve SMILES for CID '1775', all entries are ignored.","Could not retrieve SMILES for CID '5101732', all entries are ignored.","Could not retrieve SMILES for CID '6537503', all entries are ignored.","Could not retrieve SMILES for CID '522325', all entries are ignored.","Could not retrieve SMILES for CID '20819', all entries are ignored.","Could not retrieve SMILES for CID '2724564', all entries are ignored.","Could not retrieve SMILES for CID '2777982', all entries are ignored.","Could not retrieve SMILES for CID '5284391', all entries are ignored.","Could not retrieve SMILES for CID '836', all entries are ignored.","Could not retrieve SMILES for CID '65340', all entries are ignored.","Could not retrieve SMILES for CID '38668', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '5284392', all entries are ignored.","Could not retrieve SMILES for CID '163838', all entries are ignored.","Could not retrieve SMILES for CID '5281855', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '3068143', all entries are ignored.","Could not retrieve SMILES for CID '3220', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '3224', all entries are ignored.","Could not retrieve SMILES for CID '12358480', all entries are ignored.","Could not retrieve SMILES for CID '5359318', all entries are ignored.","Could not retrieve SMILES for CID '441411', all entries are ignored.","Could not retrieve SMILES for CID '54680695', all entries are ignored.","Could not retrieve SMILES for CID '5284394', all entries are ignored.","Could not retrieve SMILES for CID '3261', all entries are ignored.","Could not retrieve SMILES for CID '31586', all entries are ignored.","Could not retrieve SMILES for CID '2761171', all entries are ignored.","Could not retrieve SMILES for CID '3293', all entries are ignored.","Could not retrieve SMILES for CID '92185', all entries are ignored.","Could not retrieve SMILES for CID '6295', all entries are ignored.","Could not retrieve SMILES for CID '6501', all entries are ignored.","Could not retrieve SMILES for CID '519829', all entries are ignored.","Could not retrieve SMILES for CID '150736', all entries are ignored.","Could not retrieve SMILES for CID '7833', all entries are ignored.","Could not retrieve SMILES for CID '7720', all entries are ignored.","Could not retrieve SMILES for CID '7641', all entries are ignored.","Ignoring CID 72060/ SMILES CCC(C1=CC=CC=C1)C(=O)NC(=O)N, because PubChem activity is ''.","Ignoring CID 9270/ SMILES CC(=O)OC1CCC2C3CCC4(C(C3CCC2=C1)CCC4(C#C)OC(=O)C)C, because PubChem activity is ''.","Ignoring CID 3308/ SMILES CCC1=CC=CC2=C1NC3=C2CCOC3(CC)CC(=O)O, because PubChem activity is ''.","Ignoring CID 3314/ SMILES COC1=C(C=CC(=C1)CC=C)O, because PubChem activity is ''.","Ignoring CID 59694/ SMILES C1CC(N2C=NC=C2C1)C3=CC=C(C=C3)C#N.Cl, because PubChem activity is ''.","Ignoring CID 23668198/ SMILES CN(C)C1=CC=C(C=C1)N=NS(=O)(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 3346/ SMILES CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC, because PubChem activity is ''.","Ignoring CID 3347/ SMILES CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 166033/ SMILES [Cl-].[Cl-].[Cl-].[Fe+3], because PubChem activity is ''.","Ignoring CID 41022/ SMILES CC(=O)O.C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F, because PubChem activity is ''.","Ignoring CID 16562/ SMILES CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F, because PubChem activity is ''.","Ignoring CID 5235/ SMILES [F-].[Na+], because PubChem activity is ''.","Ignoring CID 3385/ SMILES C1=C(C(=O)NC(=O)N1)F, because PubChem activity is ''.","Ignoring CID 62857/ SMILES CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F.Cl, because PubChem activity is ''.","Ignoring CID 35961/ SMILES C1=COC(=C1)C2=CSC(=N2)NNC=O, because PubChem activity is ''.","Ignoring CID 2775486/ SMILES C(=O)NNC(=S)N, because PubChem activity is ''.","Ignoring CID 9570107/ SMILES C1=COC(=C1)C=NNC(=O)N, because PubChem activity is ''.","Ignoring CID 3440/ SMILES C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl, because PubChem activity is ''.","Ignoring CID 5284397/ SMILES CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)CO, because PubChem activity is ''.","Ignoring CID 370/ SMILES C1=C(C=C(C(=C1O)O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 37147/ SMILES CC(C)(CCCCCCC(C)(C)CO)CO, because PubChem activity is ''.","Ignoring CID 1549026/ SMILES CC(=CCCC(=CCOC(=O)C)C)C, because PubChem activity is ''.","Ignoring CID 3485/ SMILES C(CC=O)CC=O, because PubChem activity is ''.","Ignoring CID 753/ SMILES C(C(CO)O)O, because PubChem activity is ''.","Ignoring CID 753/ SMILES C(C(CO)O)O, because PubChem activity is ''.","Ignoring CID 7290/ SMILES C(C(CCl)O)O, because PubChem activity is ''.","Ignoring CID 13002/ SMILES C1C(O1)C=O, because PubChem activity is ''.","Ignoring CID 10114/ SMILES CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C, because PubChem activity is ''.","Ignoring CID 16887/ SMILES CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=C(C=C(C=C5)O)S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 3589/ SMILES C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 14276/ SMILES C1CCCNCCC1, because PubChem activity is ''.","Ignoring CID 8127/ SMILES CCCCCCCN, because PubChem activity is ''.","Ignoring CID 6478/ SMILES C1(=C(C(C(=C1Cl)Cl)(Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 3598/ SMILES C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl, because PubChem activity is ''.","Ignoring CID 4101/ SMILES C1N2CN3CN1CN(C2)C3, because PubChem activity is ''.","Ignoring CID 12332/ SMILES CCCCCC(=O)N, because PubChem activity is ''.","Ignoring CID 8058/ SMILES CCCCCC, because PubChem activity is ''.","Ignoring CID 119193/ SMILES CCCCCCOC1=C(C(=C(C(=C1)C)O)C)C, because PubChem activity is ''.","Ignoring CID 3610/ SMILES CCCCCCC1=C(C=C(C=C1)O)O, because PubChem activity is ''.","Ignoring CID 66091/ SMILES C1=C(NC=N1)CC(C(=O)O)N.Cl, because PubChem activity is ''.","Ignoring CID 98613/ SMILES C1=CC=C(C=C1)C2=CSC(=N2)NN, because PubChem activity is ''.","Ignoring CID 313/ SMILES Cl, because PubChem activity is ''.","Ignoring CID 3639/ SMILES C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl, because PubChem activity is ''.","Ignoring CID 5754/ SMILES CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O, because PubChem activity is ''.","Ignoring CID 3014728/ SMILES CC(=O)NC1=C(C=C(C=C1)C2=CC=CC=C2)O, because PubChem activity is ''.","Ignoring CID 20376/ SMILES C1=CC=C(C=C1)C2=CC(=C(C=C2)N)O, because PubChem activity is ''.","Ignoring CID 1923/ SMILES C1=CC2=C(C(=C1)O)N=CC=C2, because PubChem activity is ''.","Ignoring CID 3672/ SMILES CC(C)CC1=CC=C(C=C1)C(C)C(=O)O, because PubChem activity is ''.","Could not retrieve SMILES for CID '72060', all entries are ignored.","Could not retrieve SMILES for CID '9270', all entries are ignored.","Could not retrieve SMILES for CID '3308', all entries are ignored.","Could not retrieve SMILES for CID '3314', all entries are ignored.","Could not retrieve SMILES for CID '59694', all entries are ignored.","Could not retrieve SMILES for CID '23668198', all entries are ignored.","Could not retrieve SMILES for CID '3346', all entries are ignored.","Could not retrieve SMILES for CID '3347', all entries are ignored.","Could not retrieve SMILES for CID '166033', all entries are ignored.","Could not retrieve SMILES for CID '41022', all entries are ignored.","Could not retrieve SMILES for CID '16562', all entries are ignored.","Could not retrieve SMILES for CID '5235', all entries are ignored.","Could not retrieve SMILES for CID '3385', all entries are ignored.","Could not retrieve SMILES for CID '62857', all entries are ignored.","Could not retrieve SMILES for CID '35961', all entries are ignored.","Could not retrieve SMILES for CID '2775486', all entries are ignored.","Could not retrieve SMILES for CID '9570107', all entries are ignored.","Could not retrieve SMILES for CID '3440', all entries are ignored.","Could not retrieve SMILES for CID '5284397', all entries are ignored.","Could not retrieve SMILES for CID '370', all entries are ignored.","Could not retrieve SMILES for CID '37147', all entries are ignored.","Could not retrieve SMILES for CID '1549026', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '3485', all entries are ignored.","Could not retrieve SMILES for CID '753', all entries are ignored.","Could not retrieve SMILES for CID '753', all entries are ignored.","Could not retrieve SMILES for CID '7290', all entries are ignored.","Could not retrieve SMILES for CID '13002', all entries are ignored.","Could not retrieve SMILES for CID '10114', all entries are ignored.","Could not retrieve SMILES for CID '16887', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '3589', all entries are ignored.","Could not retrieve SMILES for CID '14276', all entries are ignored.","Could not retrieve SMILES for CID '8127', all entries are ignored.","Could not retrieve SMILES for CID '6478', all entries are ignored.","Could not retrieve SMILES for CID '3598', all entries are ignored.","Could not retrieve SMILES for CID '4101', all entries are ignored.","Could not retrieve SMILES for CID '12332', all entries are ignored.","Could not retrieve SMILES for CID '8058', all entries are ignored.","Could not retrieve SMILES for CID '119193', all entries are ignored.","Could not retrieve SMILES for CID '3610', all entries are ignored.","Could not retrieve SMILES for CID '66091', all entries are ignored.","Could not retrieve SMILES for CID '98613', all entries are ignored.","Could not retrieve SMILES for CID '313', all entries are ignored.","Could not retrieve SMILES for CID '3639', all entries are ignored.","Could not retrieve SMILES for CID '5754', all entries are ignored.","Could not retrieve SMILES for CID '3014728', all entries are ignored.","Could not retrieve SMILES for CID '20376', all entries are ignored.","Could not retrieve SMILES for CID '1923', all entries are ignored.","Could not retrieve SMILES for CID '3672', all entries are ignored.","Ignoring CID 5284401/ SMILES CS(=O)(=O)OCCCNCCCOS(=O)(=O)C.Cl, because PubChem activity is ''.","Ignoring CID 23681167/ SMILES C(C(=O)O)NCC(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 3727/ SMILES C(C(=O)N)I, because PubChem activity is ''.","Ignoring CID 6374/ SMILES C(I)(I)I, because PubChem activity is ''.","Ignoring CID 5284403/ SMILES CCN(CC)CCCNC(=O)CN1C(=C(C=N1)C2=CC=CC=C2)C3=CC=CC=C3.C(=CC(=O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 5282435/ SMILES C1=CC(=C(C=C1Cl)C2=NC(=NC(=N2)N)N)Cl.C(=CC(=O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 9570205/ SMILES CC(C)CN(C(=N[N+](=O)[O-])N)N=O, because PubChem activity is ''.","Ignoring CID 6561/ SMILES CC(C)C=O, because PubChem activity is ''.","Ignoring CID 3776/ SMILES CC(C)O, because PubChem activity is ''.","Ignoring CID 2728/ SMILES CC(C)OC(=O)NC1=CC(=CC=C1)Cl, because PubChem activity is ''.","Ignoring CID 6321424/ SMILES CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C, because PubChem activity is ''.","Ignoring CID 5284579/ SMILES CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O, because PubChem activity is ''.","Ignoring CID 5280863/ SMILES C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O, because PubChem activity is ''.","Ignoring CID 36400/ SMILES C1=C(C=C(C=C1Cl)Cl)C2=CC(=CC(=C2)Cl)Cl, because PubChem activity is ''.","Ignoring CID 3825/ SMILES CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O, because PubChem activity is ''.","Ignoring CID 519623/ SMILES CN(C)C(=S)S[Pb]SC(=S)N(C)C, because PubChem activity is ''.","Ignoring CID 5284409/ SMILES CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2=O)O.Cl, because PubChem activity is ''.","Ignoring CID 9903/ SMILES CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C, because PubChem activity is ''.","Ignoring CID 30667/ SMILES CC(C1=NCCN1)OC2=C(C=CC=C2Cl)Cl.Cl, because PubChem activity is ''.","Ignoring CID 39562/ SMILES C1=CC=C2C(=C1)C(=NN2CC3=C(C=C(C=C3)Cl)Cl)C(=O)O, because PubChem activity is ''.","Ignoring CID 54690031/ SMILES CN1C(=C(C2=C(S1(=O)=O)C=C(S2)Cl)O)C(=O)NC3=CC=CC=N3, because PubChem activity is ''.","Ignoring CID 53232/ SMILES CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C, because PubChem activity is ''.","Ignoring CID 15415/ SMILES CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)OC, because PubChem activity is ''.","Ignoring CID 4004/ SMILES CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC, because PubChem activity is ''.","Ignoring CID 21954/ SMILES C1=CC(=O)NNC1=O, because PubChem activity is ''.","Ignoring CID 177577/ SMILES O.[O-]S(=O)(=O)[O-].[Mn+2], because PubChem activity is ''.","Ignoring CID 150762/ SMILES CC1=C(C(C(=C(N1)C)C(=O)OCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC.Cl.Cl, because PubChem activity is ''.","Ignoring CID 6251/ SMILES C(C(C(C(C(CO)O)O)O)O)O, because PubChem activity is ''.","Ignoring CID 3033867/ SMILES C(CCl)NCC(C(C(C(CNCCCl)O)O)O)O, because PubChem activity is ''.","Ignoring CID 54677470/ SMILES CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O, because PubChem activity is ''.","Ignoring CID 1254/ SMILES CC1CCC(C(C1)O)C(C)C, because PubChem activity is ''.","Ignoring CID 6222/ SMILES CCN(CC)CCOC1=CC=C(C=C1)C(CC2=CC=C(C=C2)OC)(C3=CC=CC=C3)O, because PubChem activity is ''.","Ignoring CID 23662354/ SMILES C(CS(=O)(=O)[O-])S.[Na+], because PubChem activity is ''.","Ignoring CID 667490/ SMILES C1=NC2=C(N1)C(=S)N=CN2, because PubChem activity is ''.","Ignoring CID 409301/ SMILES C[Hg]Cl, because PubChem activity is ''.","Ignoring CID 31368/ SMILES CC(=C)C#N, because PubChem activity is ''.","Ignoring CID 21563/ SMILES CN(C)CCN(CC1=CC=CO1)C2=CC=CC=N2, because PubChem activity is ''.","Ignoring CID 10306/ SMILES CN(C)CCN(CC1=CC=CS1)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 876/ SMILES CSCCC(C(=O)O)N, because PubChem activity is ''.","Ignoring CID 126941/ SMILES CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 4115/ SMILES COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 6323/ SMILES CBr, because PubChem activity is ''.","Ignoring CID 80519/ SMILES COC(=O)NN, because PubChem activity is ''.","Ignoring CID 7204/ SMILES CC1=C(C=CC(=C1)Cl)OCC(=O)O, because PubChem activity is ''.","Ignoring CID 5284420/ SMILES CCCCCC(C=CC=CCCCCCCCC(=O)OC)OO, because PubChem activity is ''.","Ignoring CID 5284421/ SMILES CCCCCC=CCC=CCCCCCCCC(=O)OC, because PubChem activity is ''.","Ignoring CID 6658/ SMILES CC(=C)C(=O)OC, because PubChem activity is ''.","Ignoring CID 4130/ SMILES COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-], because PubChem activity is ''.","Could not retrieve SMILES for CID '5284401', all entries are ignored.","Could not retrieve SMILES for CID '23681167', all entries are ignored.","Could not retrieve SMILES for CID '3727', all entries are ignored.","Could not retrieve SMILES for CID '6374', all entries are ignored.","Could not retrieve SMILES for CID '5284403', all entries are ignored.","Could not retrieve SMILES for CID '5282435', all entries are ignored.","Could not retrieve SMILES for CID '9570205', all entries are ignored.","Could not retrieve SMILES for CID '6561', all entries are ignored.","Could not retrieve SMILES for CID '3776', all entries are ignored.","Could not retrieve SMILES for CID '2728', all entries are ignored.","Could not retrieve SMILES for CID '6321424', all entries are ignored.","Could not retrieve SMILES for CID '5284579', all entries are ignored.","Could not retrieve SMILES for CID '5280863', all entries are ignored.","Could not retrieve SMILES for CID '36400', all entries are ignored.","Could not retrieve SMILES for CID '3825', all entries are ignored.","Could not retrieve SMILES for CID '519623', all entries are ignored.","Could not retrieve SMILES for CID '5284409', all entries are ignored.","Could not retrieve SMILES for CID '9903', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '30667', all entries are ignored.","Could not retrieve SMILES for CID '39562', all entries are ignored.","Could not retrieve SMILES for CID '54690031', all entries are ignored.","Could not retrieve SMILES for CID '53232', all entries are ignored.","Could not retrieve SMILES for CID '15415', all entries are ignored.","Could not retrieve SMILES for CID '4004', all entries are ignored.","Could not retrieve SMILES for CID '21954', all entries are ignored.","Could not retrieve SMILES for CID '177577', all entries are ignored.","Could not retrieve SMILES for CID '150762', all entries are ignored.","Could not retrieve SMILES for CID '6251', all entries are ignored.","Could not retrieve SMILES for CID '3033867', all entries are ignored.","Could not retrieve SMILES for CID '54677470', all entries are ignored.","Could not retrieve SMILES for CID '1254', all entries are ignored.","Could not retrieve SMILES for CID '6222', all entries are ignored.","Could not retrieve SMILES for CID '23662354', all entries are ignored.","Could not retrieve SMILES for CID '667490', all entries are ignored.","Could not retrieve SMILES for CID '409301', all entries are ignored.","Could not retrieve SMILES for CID '31368', all entries are ignored.","Could not retrieve SMILES for CID '21563', all entries are ignored.","Could not retrieve SMILES for CID '10306', all entries are ignored.","Could not retrieve SMILES for CID '876', all entries are ignored.","Could not retrieve SMILES for CID '126941', all entries are ignored.","Could not retrieve SMILES for CID '4115', all entries are ignored.","Could not retrieve SMILES for CID '6323', all entries are ignored.","Could not retrieve SMILES for CID '80519', all entries are ignored.","Could not retrieve SMILES for CID '7204', all entries are ignored.","Could not retrieve SMILES for CID '5284420', all entries are ignored.","Could not retrieve SMILES for CID '5284421', all entries are ignored.","Could not retrieve SMILES for CID '6658', all entries are ignored.","Could not retrieve SMILES for CID '4130', all entries are ignored.","Ignoring CID 13387/ SMILES CN1CCCC1=O, because PubChem activity is ''.","Ignoring CID 38852/ SMILES CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N.CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N.O.O.O, because PubChem activity is ''.","Ignoring CID 156320/ SMILES CC(C)C(=O)OC1=C(C=C(C=C1)CCNC)OC(=O)C(C)C.Cl, because PubChem activity is ''.","Ignoring CID 5284426/ SMILES C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N.Cl.Cl, because PubChem activity is ''.","Ignoring CID 8398/ SMILES CC1=CC(=C(C(=C1)C(C)(C)C)O)CC2=C(C(=CC(=C2)C)C(C)(C)C)O, because PubChem activity is ''.","Ignoring CID 10111/ SMILES CN=C(N)N, because PubChem activity is ''.","Ignoring CID 11361/ SMILES CN1C=NC2=C1C(=O)N=C(N2)N, because PubChem activity is ''.","Ignoring CID 7253/ SMILES CC1=C(C=CC(=C1)O)O, because PubChem activity is ''.","Ignoring CID 13543/ SMILES C=CC(=O)NCO, because PubChem activity is ''.","Ignoring CID 9280/ SMILES COC(=O)C(C1CCCCN1)C2=CC=CC=C2.Cl, because PubChem activity is ''.","Ignoring CID 7059/ SMILES CC1=CC2=C(C=C1)N=CC=C2, because PubChem activity is ''.","Ignoring CID 11910/ SMILES CC1=CC=CC2=C1N=CC=C2, because PubChem activity is ''.","Ignoring CID 22047/ SMILES CC1=CC2=C(C=C1)SC3=CC=CC=C3N=C2N4CCN(CC4)C, because PubChem activity is ''.","Ignoring CID 5284484/ SMILES C(CNC(=S)[S-])NC(=S)[S-].[Zn+2], because PubChem activity is ''.","Ignoring CID 9414/ SMILES CC1=CC(=CC(=C1N(C)C)C)OC(=O)NC, because PubChem activity is ''.","Ignoring CID 5282381/ SMILES CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)OC)O)O, because PubChem activity is ''.","Ignoring CID 14802/ SMILES O=[Mo](=O)=O, because PubChem activity is ''.","Ignoring CID 300/ SMILES C(C(=O)O)Cl, because PubChem activity is ''.","Ignoring CID 8948/ SMILES C[As](=O)(O)O, because PubChem activity is ''.","Ignoring CID 23672344/ SMILES C(C(C(=O)[O-])N)C(=O)O.[Na+], because PubChem activity is ''.","Ignoring CID 23672308/ SMILES C(CC(=O)O)C(C(=O)[O-])N.[Na+], because PubChem activity is ''.","Ignoring CID 23690498/ SMILES C(CC(=O)[O-])C(=O)O.[Na+], because PubChem activity is ''.","Ignoring CID 2478/ SMILES CS(=O)(=O)OCCCCOS(=O)(=O)C, because PubChem activity is ''.","Ignoring CID 15106/ SMILES C1=CC=C2C(=C1)C=CC=C2NCCN.Cl.Cl, because PubChem activity is ''.","Ignoring CID 71157/ SMILES CC1=C(C(=CC=C1)C)NC(=O)CN2CCCC2=O, because PubChem activity is ''.","Ignoring CID 935/ SMILES [Ni], because PubChem activity is ''.","Ignoring CID 5284429/ SMILES O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Ni+2], because PubChem activity is ''.","Ignoring CID 89594/ SMILES CN1CCCC1C2=CN=CC=C2, because PubChem activity is ''.","Ignoring CID 24268/ SMILES [N+](=O)([O-])[O-].[Na+], because PubChem activity is ''.","Ignoring CID 15685/ SMILES CCOC1=C(C=C(C=C1)NC(=O)C)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 9566269/ SMILES C1=C(OC(=C1)[N+](=O)[O-])C(=NO)N, because PubChem activity is ''.","Ignoring CID 7097/ SMILES CC(=O)OC(C1=CC=C(O1)[N+](=O)[O-])OC(=O)C, because PubChem activity is ''.","Ignoring CID 5104/ SMILES C1=CC(=C(C=C1[As](=O)(O)O)[N+](=O)[O-])O, because PubChem activity is ''.","Ignoring CID 4338370/ SMILES C1=CC(=C(C=C1N)[N+](=O)[O-])N, because PubChem activity is ''.","Ignoring CID 5111791/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])N)N, because PubChem activity is ''.","Ignoring CID 7444/ SMILES CC1=C(C=C(C=C1)[N+](=O)[O-])N, because PubChem activity is ''.","Ignoring CID 7475/ SMILES C1=CC(=CC=C1N)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 12076/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])N)C(=O)O, because PubChem activity is ''.","Ignoring CID 7195/ SMILES C1=CC2=C(C=C1[N+](=O)[O-])NC=N2, because PubChem activity is ''.","Ignoring CID 12302/ SMILES CCCC[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 6587/ SMILES CC[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 3032552/ SMILES N(=O)[O], because PubChem activity is ''.","Could not retrieve SMILES for CID '13387', all entries are ignored.","Could not retrieve SMILES for CID '38852', all entries are ignored.","Could not retrieve SMILES for CID '156320', all entries are ignored.","Could not retrieve SMILES for CID '5284426', all entries are ignored.","Could not retrieve SMILES for CID '8398', all entries are ignored.","Could not retrieve SMILES for CID '10111', all entries are ignored.","Could not retrieve SMILES for CID '11361', all entries are ignored.","Could not retrieve SMILES for CID '7253', all entries are ignored.","Could not retrieve SMILES for CID '13543', all entries are ignored.","Could not retrieve SMILES for CID '9280', all entries are ignored.","Could not retrieve SMILES for CID '7059', all entries are ignored.","Could not retrieve SMILES for CID '11910', all entries are ignored.","Could not retrieve SMILES for CID '22047', all entries are ignored.","Could not retrieve SMILES for CID '5284484', all entries are ignored.","Could not retrieve SMILES for CID '9414', all entries are ignored.","Could not retrieve SMILES for CID '5282381', all entries are ignored.","Could not retrieve SMILES for CID '14802', all entries are ignored.","Could not retrieve SMILES for CID '300', all entries are ignored.","Could not retrieve SMILES for CID '8948', all entries are ignored.","Could not retrieve SMILES for CID '23672344', all entries are ignored.","Could not retrieve SMILES for CID '23672308', all entries are ignored.","Could not retrieve SMILES for CID '23690498', all entries are ignored.","Could not retrieve SMILES for CID '2478', all entries are ignored.","Could not retrieve SMILES for CID '15106', all entries are ignored.","Could not retrieve SMILES for CID '71157', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '935', all entries are ignored.","Could not retrieve SMILES for CID '5284429', all entries are ignored.","Could not retrieve SMILES for CID '89594', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '24268', all entries are ignored.","Could not retrieve SMILES for CID '15685', all entries are ignored.","Could not retrieve SMILES for CID '9566269', all entries are ignored.","Could not retrieve SMILES for CID '7097', all entries are ignored.","Could not retrieve SMILES for CID '5104', all entries are ignored.","Could not retrieve SMILES for CID '4338370', all entries are ignored.","Could not retrieve SMILES for CID '5111791', all entries are ignored.","Could not retrieve SMILES for CID '7444', all entries are ignored.","Could not retrieve SMILES for CID '7475', all entries are ignored.","Could not retrieve SMILES for CID '12076', all entries are ignored.","Could not retrieve SMILES for CID '7195', all entries are ignored.","Could not retrieve SMILES for CID '12302', all entries are ignored.","Could not retrieve SMILES for CID '6587', all entries are ignored.","Could not retrieve SMILES for CID '3032552', all entries are ignored.","Ignoring CID 6849/ SMILES C1=CC=C2C(=C1)C=CC=C2[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 7903/ SMILES CCC[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 398/ SMILES CC(C)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 1678/ SMILES C(C[N+](=O)[O-])C(=O)O, because PubChem activity is ''.","Ignoring CID 11945/ SMILES C1=CC2=C(C=CC(=C2)[N+](=O)[O-])N=C1, because PubChem activity is ''.","Ignoring CID 124937/ SMILES CC1CN(C(=O)NC1=O)N=O, because PubChem activity is ''.","Ignoring CID 107887/ SMILES C1COC(CN1N=O)O, because PubChem activity is ''.","Ignoring CID 13671/ SMILES CN(C1=CC=C(C=C1)[N+](=O)[O-])N=O, because PubChem activity is ''.","Ignoring CID 88617/ SMILES CC1=CC(N(C2=CC=CC=C12)N=O)(C)C, because PubChem activity is ''.","Ignoring CID 12267/ SMILES C(C(F)(F)F)N(CC(F)(F)F)N=O, because PubChem activity is ''.","Ignoring CID 52445/ SMILES CC1=C(N=CN1)CSCCN=C(NC#N)N(C)N=O, because PubChem activity is ''.","Ignoring CID 130741/ SMILES C1N(CSCS1)N=O, because PubChem activity is ''.","Ignoring CID 62103/ SMILES COC(=O)C1=CCCN(C1)N=O, because PubChem activity is ''.","Ignoring CID 61873/ SMILES C1C(CN(C1C(=O)O)N=O)O, because PubChem activity is ''.","Ignoring CID 32784/ SMILES C(C(=O)O)N(CC(=O)O)N=O, because PubChem activity is ''.","Ignoring CID 125780/ SMILES CN(C1=CN=CC=C1)N=O, because PubChem activity is ''.","Ignoring CID 146271/ SMILES CN(C1=CC=NC=C1)N=O, because PubChem activity is ''.","Ignoring CID 20614/ SMILES C1CCN(C(C1)C(=O)O)N=O, because PubChem activity is ''.","Ignoring CID 10419304/ SMILES C1CC(N(C1)N=O)C(=O)O, because PubChem activity is ''.","Ignoring CID 64961/ SMILES C1=CC=C2C(=C1)C3=C(N2)C=NC=C3, because PubChem activity is ''.","Ignoring CID 5832/ SMILES CC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C#C, because PubChem activity is ''.","Ignoring CID 7187/ SMILES C1=CC=C(C=C1)C(=O)OOC(=O)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 34466/ SMILES C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C(=C(Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 23665730/ SMILES CCCCCCCCC=CCCCCCCCC(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 47318/ SMILES CC1=C(SSC1=S)C2=NC=CN=C2, because PubChem activity is ''.","Could not retrieve SMILES for CID '6849', all entries are ignored.","Could not retrieve SMILES for CID '7903', all entries are ignored.","Could not retrieve SMILES for CID '398', all entries are ignored.","Could not retrieve SMILES for CID '1678', all entries are ignored.","Could not retrieve SMILES for CID '11945', all entries are ignored.","Could not retrieve SMILES for CID '124937', all entries are ignored.","Could not retrieve SMILES for CID '107887', all entries are ignored.","Could not retrieve SMILES for CID '13671', all entries are ignored.","Could not retrieve SMILES for CID '88617', all entries are ignored.","Could not retrieve SMILES for CID '12267', all entries are ignored.","Could not retrieve SMILES for CID '52445', all entries are ignored.","Could not retrieve SMILES for CID '130741', all entries are ignored.","Could not retrieve SMILES for CID '62103', all entries are ignored.","Could not retrieve SMILES for CID '61873', all entries are ignored.","Could not retrieve SMILES for CID '32784', all entries are ignored.","Could not retrieve SMILES for CID '125780', all entries are ignored.","Could not retrieve SMILES for CID '146271', all entries are ignored.","Could not retrieve SMILES for CID '20614', all entries are ignored.","Could not retrieve SMILES for CID '10419304', all entries are ignored.","Could not retrieve SMILES for CID '64961', all entries are ignored.","Could not retrieve SMILES for CID '5832', all entries are ignored.","Could not retrieve SMILES for CID '7187', all entries are ignored.","Could not retrieve SMILES for CID '34466', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '23665730', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '47318', all entries are ignored.","Ignoring CID 9566064/ SMILES C1=CC=C(C=C1)NN=C2C(=O)C=CC3=CC(=CC(=C32)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 23683036/ SMILES C1=C(NC(=O)NC1=O)C(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 5282164/ SMILES CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C, because PubChem activity is ''.","Ignoring CID 132303/ SMILES CNCC1=CC=C(O1)CSCCNC(=NCC(C2=CC=C(C=C2)O)O)NS(=O)(=O)C, because PubChem activity is ''.","Ignoring CID 9595287/ SMILES CNC(=O)ON=C(C(=O)N(C)C)SC, because PubChem activity is ''.","Ignoring CID 4616/ SMILES C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O, because PubChem activity is ''.","Ignoring CID 135720/ SMILES CC(=O)CN(C(=O)NCCCl)N=O, because PubChem activity is ''.","Ignoring CID 119557/ SMILES CC(=O)CN(C(=O)N)N=O, because PubChem activity is ''.","Ignoring CID 160188/ SMILES C=CC(=O)C1=CC2=C(C=C1)OCO2, because PubChem activity is ''.","Ignoring CID 71172/ SMILES CC(C)NCC(COC1=CC=CC=C1OCC=C)O.Cl, because PubChem activity is ''.","Ignoring CID 54680782/ SMILES CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.Cl, because PubChem activity is ''.","Ignoring CID 24823/ SMILES [O-][O+]=O, because PubChem activity is ''.","Ignoring CID 119153/ SMILES CC1=C(C(C(=C(N1)C)C(=O)OCC(C)(C)CN(C)CC2=CC=CC=C2)C3=C(C=CC(=C3)[N+](=O)[O-])F)C(=O)OC.Cl, because PubChem activity is ''.","Ignoring CID 991/ SMILES CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 4696/ SMILES C1C=C2C(=CC(=O)O2)C(O1)O, because PubChem activity is ''.","Ignoring CID 23676814/ SMILES CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)[O-])C.[K+], because PubChem activity is ''.","Ignoring CID 6419/ SMILES C(C(Cl)(Cl)Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 6720/ SMILES C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 6518/ SMILES C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 9570282/ SMILES CCCCCN(C(=N[N+](=O)[O-])N)N=O, because PubChem activity is ''.","Ignoring CID 5284439/ SMILES C1CCC(CC1)C(CC2CCCCN2)C3CCCCC3.C(=CC(=O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 16741/ SMILES C1=CC=C(C=C1)CCN=C=S, because PubChem activity is ''.","Ignoring CID 13266/ SMILES C1=CC=C(C=C1)CCN=C(N)N=C(N)N.Cl, because PubChem activity is ''.","Ignoring CID 4763/ SMILES CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 996/ SMILES C1=CC=C(C=C1)O, because PubChem activity is ''.","Ignoring CID 4021/ SMILES CC1=NN(C(=O)C1)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 8679/ SMILES C1=CC=C(C=C1)NC2=CC3=CC=CC=C3C=C2, because PubChem activity is ''.","Ignoring CID 75146/ SMILES C1=CC=C(C=C1)NC2=CC=C(C=C2)N.Cl, because PubChem activity is ''.","Ignoring CID 5284442/ SMILES C1=CC=C(C=C1)C(=CCCCCC(=O)O)C2=CN=CC=C2, because PubChem activity is ''.","Ignoring CID 676454/ SMILES C1=CC=C(C=C1)NC(=S)N, because PubChem activity is ''.","Ignoring CID 7814/ SMILES C1=CC(=CC=C1N)N, because PubChem activity is ''.","Ignoring CID 10941/ SMILES C1=CC(=CC(=C1)N)N.Cl.Cl, because PubChem activity is ''.","Ignoring CID 12205/ SMILES C1=CC(=CC=C1N)N.Cl.Cl, because PubChem activity is ''.","Ignoring CID 5284443/ SMILES CNCC(C1=CC(=CC=C1)O)O.Cl, because PubChem activity is ''.","Ignoring CID 5284444/ SMILES COC1=C(C=CC(=C1)C=CC(=O)OCCC2=CC=CC=C2)O, because PubChem activity is ''.","Ignoring CID 114757/ SMILES C1=CC=C(C=C1)CCCCCCN=C=S, because PubChem activity is ''.","Ignoring CID 75815/ SMILES C1=CC=C(C=C1)CCCN=C=S, because PubChem activity is ''.","Ignoring CID 3032604/ SMILES CCN(CC)C(=O)C(=C(C)OP(=O)(OC)OC)Cl, because PubChem activity is ''.","Ignoring CID 24404/ SMILES P, because PubChem activity is ''.","Ignoring CID 6956/ SMILES C1=CC=C(C(=C1)C(=O)N)C(=O)N, because PubChem activity is ''.","Ignoring CID 6811/ SMILES C1=CC=C2C(=C1)C(=O)OC2=O, because PubChem activity is ''.","Ignoring CID 15965/ SMILES C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N, because PubChem activity is ''.","Ignoring CID 5910/ SMILES CCC1C(COC1=O)CC2=CN=CN2C, because PubChem activity is ''.","Ignoring CID 5284447/ SMILES CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O, because PubChem activity is ''.","Ignoring CID 4837/ SMILES C1CNCCN1, because PubChem activity is ''.","Ignoring CID 8082/ SMILES C1CCNCC1, because PubChem activity is ''.","Ignoring CID 8442/ SMILES CCCCCCCCS(=O)C(C)CC1=CC2=C(C=C1)OCO2, because PubChem activity is ''.","Ignoring CID 65501/ SMILES CC1CCCC(N1CCCC(C2=CC=CC=C2)(C3=CC=CC=N3)O)C.Cl, because PubChem activity is ''.","Ignoring CID 54676228/ SMILES CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3, because PubChem activity is ''.","Ignoring CID 158629/ SMILES C1=CC(=C(C(=C1C2=CC(=C(C(=C2)Br)Br)Br)Br)Br)Br, because PubChem activity is ''.","Ignoring CID 24773/ SMILES CCCCCCCCCC1=CC=C(C=C1)OCCOCCO, because PubChem activity is ''.","Ignoring CID 5284448/ SMILES CCCCCCCCC=CCCCCCCCC(=O)OCCOCC(C1C(CC(O1)OCCO)OCCO)OCCO, because PubChem activity is ''.","Ignoring CID 24772/ SMILES C=CC1=CC=CC=[N+]1[O-], because PubChem activity is ''.","Ignoring CID 4873/ SMILES [Cl-].[K+], because PubChem activity is ''.","Ignoring CID 4883/ SMILES CC(C)NCC(COC1=CC=C(C=C1)NC(=O)C)O, because PubChem activity is ''.","Ignoring CID 11979774/ SMILES C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)NC3=CC=CC4=C3OC(=CC4=O)C5=NNN=N5.C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)NC3=CC=CC4=C3OC(=CC4=O)C5=NNN=N5.O, because PubChem activity is ''.","Ignoring CID 4890/ SMILES C1CC1CN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4, because PubChem activity is ''.","Ignoring CID 4891/ SMILES C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2, because PubChem activity is ''.","Ignoring CID 23676225/ SMILES CC12CCC3C(=CCC4=C3C=CC(=C4)OS(=O)(=O)[O-])C1CCC2=O.[Na+], because PubChem activity is ''.","Ignoring CID 4909/ SMILES CCC1(C(=O)NCNC1=O)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 4911/ SMILES CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O, because PubChem activity is ''.","Ignoring CID 5284449/ SMILES C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.O.Cl.Cl, because PubChem activity is ''.","Ignoring CID 6014/ SMILES CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C.Cl, because PubChem activity is ''.","Could not retrieve SMILES for CID '9566064', all entries are ignored.","Could not retrieve SMILES for CID '23683036', all entries are ignored.","Could not retrieve SMILES for CID '5282164', all entries are ignored.","Could not retrieve SMILES for CID '132303', all entries are ignored.","Could not retrieve SMILES for CID '9595287', all entries are ignored.","Could not retrieve SMILES for CID '4616', all entries are ignored.","Could not retrieve SMILES for CID '135720', all entries are ignored.","Could not retrieve SMILES for CID '119557', all entries are ignored.","Could not retrieve SMILES for CID '160188', all entries are ignored.","Could not retrieve SMILES for CID '71172', all entries are ignored.","Could not retrieve SMILES for CID '54680782', all entries are ignored.","Could not retrieve SMILES for CID '24823', all entries are ignored.","Could not retrieve SMILES for CID '119153', all entries are ignored.","Could not retrieve SMILES for CID '991', all entries are ignored.","Could not retrieve SMILES for CID '4696', all entries are ignored.","Could not retrieve SMILES for CID '23676814', all entries are ignored.","Could not retrieve SMILES for CID '6419', all entries are ignored.","Could not retrieve SMILES for CID '6720', all entries are ignored.","Could not retrieve SMILES for CID '6518', all entries are ignored.","Could not retrieve SMILES for CID '9570282', all entries are ignored.","Could not retrieve SMILES for CID '5284439', all entries are ignored.","Could not retrieve SMILES for CID '16741', all entries are ignored.","Could not retrieve SMILES for CID '13266', all entries are ignored.","Could not retrieve SMILES for CID '4763', all entries are ignored.","Could not retrieve SMILES for CID '996', all entries are ignored.","Could not retrieve SMILES for CID '4021', all entries are ignored.","Could not retrieve SMILES for CID '8679', all entries are ignored.","Could not retrieve SMILES for CID '75146', all entries are ignored.","Could not retrieve SMILES for CID '5284442', all entries are ignored.","Could not retrieve SMILES for CID '676454', all entries are ignored.","Could not retrieve SMILES for CID '7814', all entries are ignored.","Could not retrieve SMILES for CID '10941', all entries are ignored.","Could not retrieve SMILES for CID '12205', all entries are ignored.","Could not retrieve SMILES for CID '5284443', all entries are ignored.","Could not retrieve SMILES for CID '5284444', all entries are ignored.","Could not retrieve SMILES for CID '114757', all entries are ignored.","Could not retrieve SMILES for CID '75815', all entries are ignored.","Could not retrieve SMILES for CID '3032604', all entries are ignored.","Could not retrieve SMILES for CID '24404', all entries are ignored.","Could not retrieve SMILES for CID '6956', all entries are ignored.","Could not retrieve SMILES for CID '6811', all entries are ignored.","Could not retrieve SMILES for CID '15965', all entries are ignored.","Could not retrieve SMILES for CID '5910', all entries are ignored.","Could not retrieve SMILES for CID '5284447', all entries are ignored.","Could not retrieve SMILES for CID '4837', all entries are ignored.","Could not retrieve SMILES for CID '8082', all entries are ignored.","Could not retrieve SMILES for CID '8442', all entries are ignored.","Could not retrieve SMILES for CID '65501', all entries are ignored.","Could not retrieve SMILES for CID '54676228', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '158629', all entries are ignored.","Could not retrieve SMILES for CID '24773', all entries are ignored.","Could not retrieve SMILES for CID '5284448', all entries are ignored.","Could not retrieve SMILES for CID '24772', all entries are ignored.","Could not retrieve SMILES for CID '4873', all entries are ignored.","Could not retrieve SMILES for CID '4883', all entries are ignored.","Could not retrieve SMILES for CID '11979774', all entries are ignored.","Could not retrieve SMILES for CID '4890', all entries are ignored.","Could not retrieve SMILES for CID '4891', all entries are ignored.","Could not retrieve SMILES for CID '23676225', all entries are ignored.","Could not retrieve SMILES for CID '4909', all entries are ignored.","Could not retrieve SMILES for CID '4911', all entries are ignored.","Could not retrieve SMILES for CID '5284449', all entries are ignored.","Could not retrieve SMILES for CID '6014', all entries are ignored.","Ignoring CID 62882/ SMILES CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O.Cl, because PubChem activity is ''.","Ignoring CID 4947/ SMILES CCCOC(=O)C1=CC(=C(C(=C1)O)O)O, because PubChem activity is ''.","Ignoring CID 8252/ SMILES CC=C, because PubChem activity is ''.","Ignoring CID 1030/ SMILES CC(CO)O, because PubChem activity is ''.","Ignoring CID 92629/ SMILES CC(COC(C)(C)C)O, because PubChem activity is ''.","Ignoring CID 251643/ SMILES CCNNC(=O)C1C(C(C2=CC3=C(C=C2C1C4=CC(=C(C(=C4)OC)OC)OC)OCO3)O)CO, because PubChem activity is ''.","Ignoring CID 72/ SMILES C1=CC(=C(C=C1C(=O)O)O)O, because PubChem activity is ''.","Ignoring CID 1046/ SMILES C1=CN=C(C=N1)C(=O)N, because PubChem activity is ''.","Ignoring CID 4993/ SMILES CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl, because PubChem activity is ''.","Ignoring CID 5284452/ SMILES C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O.O.O, because PubChem activity is ''.","Ignoring CID 54891/ SMILES CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3=CC=CC=C3CC2C(=O)O.Cl, because PubChem activity is ''.","Ignoring CID 107999/ SMILES CN1C=C(C2=CC=CC=C21)C(=O)C3CCC4=C(C3)NC=N4.Cl, because PubChem activity is ''.","Ignoring CID 5359894/ SMILES C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])NN=C3C=C(C4=CC=CC=C4C3=O)S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 6508074/ SMILES COC1=C(C=C(C=C1)[N+](=O)[O-])NN=C2C3=CC=CC=C3C=C(C2=O)C(=O)NC4=CC(=CC=C4)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 23690499/ SMILES C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)[O-])NN=C3C(=O)C=CC4=CC=CC=C43.[Na+], because PubChem activity is ''.","Ignoring CID 27872/ SMILES C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)I)[O-])I)I)I)C(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 62500/ SMILES CCN(CC)C1=C(C=C2C(=C1)OC3=CC(=[N+](CC)CC)C(=CC3=C2C4=C(C=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])C)C.[Na+], because PubChem activity is ''.","Ignoring CID 3465817/ SMILES C1=CC(=C(C=C1N)[N+](=O)[O-])NCCO, because PubChem activity is ''.","Ignoring CID 5054/ SMILES C1=CC(=CC(=C1)O)O, because PubChem activity is ''.","Ignoring CID 444795/ SMILES CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C, because PubChem activity is ''.","Ignoring CID 5280531/ SMILES CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C, because PubChem activity is ''.","Ignoring CID 235227/ SMILES CCNC1=C(C=C2C(=C1)OC3=CC(=NCC)C(=CC3=C2C4=CC=CC=C4C(=O)OCC)C)C.Cl, because PubChem activity is ''.","Ignoring CID 5458213/ SMILES CC1C=CC=C(C(=O)NC2=C(C3=C(C(=C4C(=C3C(=O)C2=CNN5CCN(CC5)C)C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C, because PubChem activity is ''.","Ignoring CID 33474/ SMILES CCN1C2=C(C(=N1)C)NC(=O)CN=C2C3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 12447/ SMILES CC1=CC(=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N)C=CC1=N.Cl, because PubChem activity is ''.","Ignoring CID 6758/ SMILES CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC, because PubChem activity is ''.","Ignoring CID 5284453/ SMILES CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 5280805/ SMILES CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O, because PubChem activity is ''.","Ignoring CID 5143/ SMILES C1=CC=C2C(=C1)C(=O)NS2(=O)=O, because PubChem activity is ''.","Ignoring CID 62610/ SMILES C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].[Ca+2], because PubChem activity is ''.","Ignoring CID 24860541/ SMILES CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.O.O.O.Br, because PubChem activity is ''.","Ignoring CID 63009/ SMILES CNC1CCC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl.Cl, because PubChem activity is ''.","Ignoring CID 516892/ SMILES C(=O)(O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 5234/ SMILES [Na+].[Cl-], because PubChem activity is ''.","Ignoring CID 23668197/ SMILES [O-]Cl=O.[Na+], because PubChem activity is ''.","Ignoring CID 9875143/ SMILES CCC1=C(C2=CC3=NC(=CC4=NC(=C(C5=NC(=C(C5=C([O-])[O-])C)C=C1[N-]2)CC(=O)[O-])C(C4C)CCC(=O)[O-])C(=C3C=C)C)C.[Na+].[Na+].[Na+].[Cu+2], because PubChem activity is ''.","Ignoring CID 517546/ SMILES CCN(CC)C(=S)[S-].O.O.O.[Na+], because PubChem activity is ''.","Ignoring CID 23665760/ SMILES [O-]Cl.[Na+], because PubChem activity is ''.","Ignoring CID 16133893/ SMILES [O-]P(=O)=O.[Na+], because PubChem activity is ''.","Ignoring CID 643460/ SMILES CC=CC=CC(=O)O, because PubChem activity is ''.","Ignoring CID 66245/ SMILES CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.Cl, because PubChem activity is ''.","Ignoring CID 442089/ SMILES CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O, because PubChem activity is ''.","Ignoring CID 5284459/ SMILES C1=CC=C(C=C1)C=C[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 7922/ SMILES C1CC(=O)OC1=O, because PubChem activity is ''.","Ignoring CID 31339/ SMILES CC(C)C(=O)OCC1C(C(C(O1)(COC(=O)C)OC2C(C(C(C(O2)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C, because PubChem activity is ''.","Ignoring CID 5344/ SMILES CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N, because PubChem activity is ''.","Ignoring CID 6498/ SMILES C1C=CCS1(=O)=O, because PubChem activity is ''.","Ignoring CID 5472495/ SMILES CC1=C(C2=C(C1=CC3=CC=C(C=C3)S(=O)(=O)C)C=CC(=C2)F)CC(=O)O, because PubChem activity is ''.","Ignoring CID 5362/ SMILES CCCCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)COC(=O)CCC(=O)O, because PubChem activity is ''.","Ignoring CID 11289/ SMILES COC1=CC=C(C=C1)C(=C(C2=CC=C(C=C2)OC)Cl)C3=CC=C(C=C3)OC, because PubChem activity is ''.","Ignoring CID 656609/ SMILES CN1C(=O)CC(NC1=O)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)N.O.O.O.O, because PubChem activity is ''.","Ignoring CID 1123/ SMILES C(CS(=O)(=O)O)N, because PubChem activity is ''.","Ignoring CID 5386/ SMILES C1CC(OC1)N2C=C(C(=O)NC2=O)F, because PubChem activity is ''.","Could not retrieve SMILES for CID '62882', all entries are ignored.","Could not retrieve SMILES for CID '4947', all entries are ignored.","Could not retrieve SMILES for CID '8252', all entries are ignored.","Could not retrieve SMILES for CID '1030', all entries are ignored.","Could not retrieve SMILES for CID '92629', all entries are ignored.","Could not retrieve SMILES for CID '251643', all entries are ignored.","Could not retrieve SMILES for CID '72', all entries are ignored.","Could not retrieve SMILES for CID '1046', all entries are ignored.","Could not retrieve SMILES for CID '4993', all entries are ignored.","Could not retrieve SMILES for CID '5284452', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '54891', all entries are ignored.","Could not retrieve SMILES for CID '107999', all entries are ignored.","Could not retrieve SMILES for CID '5359894', all entries are ignored.","Could not retrieve SMILES for CID '6508074', all entries are ignored.","Could not retrieve SMILES for CID '23690499', all entries are ignored.","Could not retrieve SMILES for CID '27872', all entries are ignored.","Could not retrieve SMILES for CID '62500', all entries are ignored.","Could not retrieve SMILES for CID '3465817', all entries are ignored.","Could not retrieve SMILES for CID '5054', all entries are ignored.","Could not retrieve SMILES for CID '444795', all entries are ignored.","Could not retrieve SMILES for CID '5280531', all entries are ignored.","Could not retrieve SMILES for CID '235227', all entries are ignored.","Could not retrieve SMILES for CID '5458213', all entries are ignored.","Could not retrieve SMILES for CID '33474', all entries are ignored.","Could not retrieve SMILES for CID '12447', all entries are ignored.","Could not retrieve SMILES for CID '6758', all entries are ignored.","Could not retrieve SMILES for CID '5284453', all entries are ignored.","Could not retrieve SMILES for CID '5280805', all entries are ignored.","Could not retrieve SMILES for CID '5143', all entries are ignored.","Could not retrieve SMILES for CID '62610', all entries are ignored.","Could not retrieve SMILES for CID '24860541', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '63009', all entries are ignored.","Could not retrieve SMILES for CID '516892', all entries are ignored.","Could not retrieve SMILES for CID '5234', all entries are ignored.","Could not retrieve SMILES for CID '23668197', all entries are ignored.","Could not retrieve SMILES for CID '9875143', all entries are ignored.","Could not retrieve SMILES for CID '517546', all entries are ignored.","Could not retrieve SMILES for CID '23665760', all entries are ignored.","Could not retrieve SMILES for CID '16133893', all entries are ignored.","Could not retrieve SMILES for CID '643460', all entries are ignored.","Could not retrieve SMILES for CID '66245', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '442089', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '5284459', all entries are ignored.","Could not retrieve SMILES for CID '7922', all entries are ignored.","Could not retrieve SMILES for CID '31339', all entries are ignored.","Could not retrieve SMILES for CID '5344', all entries are ignored.","Could not retrieve SMILES for CID '6498', all entries are ignored.","Could not retrieve SMILES for CID '5472495', all entries are ignored.","Could not retrieve SMILES for CID '5362', all entries are ignored.","Could not retrieve SMILES for CID '11289', all entries are ignored.","Could not retrieve SMILES for CID '656609', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '1123', all entries are ignored.","Could not retrieve SMILES for CID '5386', all entries are ignored.","Ignoring CID 17107/ SMILES COC1=C(C(=C(C(=C1Cl)Cl)[N+](=O)[O-])Cl)Cl, because PubChem activity is ''.","Ignoring CID 27465/ SMILES C1=C(C(=CC(=C1Cl)N)Cl)C2=CC(=C(C=C2Cl)N)Cl, because PubChem activity is ''.","Ignoring CID 12418/ SMILES C(C(Cl)(Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 6591/ SMILES C(C(Cl)Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 5284462/ SMILES COP(=O)(OC)OC(=CCl)C1=CC(=C(C=C1Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 54704426/ SMILES CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.Cl, because PubChem activity is ''.","Ignoring CID 3117/ SMILES CCN(CC)C(=S)SSC(=S)N(CC)CC, because PubChem activity is ''.","Ignoring CID 149026/ SMILES C1(=C(C(=C(C(=C1F)F)F)N)F)N.Cl.Cl, because PubChem activity is ''.","Ignoring CID 16078/ SMILES CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1)O, because PubChem activity is ''.","Ignoring CID 94312/ SMILES C1CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O, because PubChem activity is ''.","Ignoring CID 31298/ SMILES C(O)[P+](CO)(CO)CO.[Cl-], because PubChem activity is ''.","Ignoring CID 41478/ SMILES C(O)[P+](CO)(CO)CO.C(O)[P+](CO)(CO)CO.[O-]S(=O)(=O)[O-], because PubChem activity is ''.","Ignoring CID 5455/ SMILES CN(C)C(=S)SSC(=S)N(C)C, because PubChem activity is ''.","Ignoring CID 7066/ SMILES CN(C)CCN(CC1=CSC=C1)C2=CC=CC=N2, because PubChem activity is ''.","Ignoring CID 2153/ SMILES CN1C2=C(C(=O)N(C1=O)C)NC=N2, because PubChem activity is ''.","Ignoring CID 5430/ SMILES C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3, because PubChem activity is ''.","Ignoring CID 27200/ SMILES CS(=O)(=O)C1=CC=C(C=C1)C(C(CO)NC(=O)C(Cl)Cl)O, because PubChem activity is ''.","Ignoring CID 7308/ SMILES CC1=CC(=C(C=C1SC2=CC(=C(C=C2C)O)C(C)(C)C)C(C)(C)C)O, because PubChem activity is ''.","Ignoring CID 516871/ SMILES C(#N)[S-].[Na+], because PubChem activity is ''.","Ignoring CID 2723789/ SMILES C(=S)(N)NN, because PubChem activity is ''.","Ignoring CID 5284464/ SMILES CCOC(=O)C1(CCC=CC1N(C)C)C2=CC=CC=C2.C(=CC(=O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 5284465/ SMILES CC(C)(C)NCC(COC1=CN(C(=O)C2=CC=CC=C21)C)O.Cl, because PubChem activity is ''.","Ignoring CID 5284466/ SMILES [Cl-].[Cl-].[Sn+2], because PubChem activity is ''.","Ignoring CID 26042/ SMILES O=[Ti]=O, because PubChem activity is ''.","Ignoring CID 5284468/ SMILES C1C=CC=[C-]1.C1C=CC=[C-]1.[Cl-].[Cl-].[Ti+4], because PubChem activity is ''.","Ignoring CID 2116/ SMILES CC1=C(C(=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O, because PubChem activity is ''.","Ignoring CID 2117/ SMILES CC1=C2C(=C(C(=C1C)OC(=O)C)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C, because PubChem activity is ''.","Ignoring CID 5503/ SMILES CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CCCCCC2, because PubChem activity is ''.","Ignoring CID 5505/ SMILES CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C, because PubChem activity is ''.","Ignoring CID 522105/ SMILES CC1=CC(=CC=C1)N.Cl, because PubChem activity is ''.","Ignoring CID 10891/ SMILES CC1=CC=C(C=C1)N.Cl, because PubChem activity is ''.","Ignoring CID 12148/ SMILES CC1=CC=C(C=C1)NC(=O)N, because PubChem activity is ''.","Ignoring CID 3005572/ SMILES CN(C)CCOC1=CC=C(C=C1)C(=C(CCCl)C2=CC=CC=C2)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O, because PubChem activity is ''.","Ignoring CID 5284469/ SMILES C=C1C(C2(C(C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)(CCl)CCl, because PubChem activity is ''.","Ignoring CID 5546/ SMILES C1=CC=C(C=C1)C2=NC3=C(N=C2N)N=C(N=C3N)N, because PubChem activity is ''.","Ignoring CID 6428/ SMILES C(C(F)(Cl)Cl)(F)(F)Cl, because PubChem activity is ''.","Ignoring CID 6421/ SMILES C(=O)(C(Cl)(Cl)Cl)O, because PubChem activity is ''.","Ignoring CID 12471/ SMILES C1=C(C=C(C(=C1Cl)N)Cl)Cl, because PubChem activity is ''.","Ignoring CID 6574/ SMILES C(C(Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 6278/ SMILES CC(Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 6389/ SMILES C(F)(Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 8607/ SMILES C1=CC=C2C(=C1)C(=O)N(C2=O)SC(Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 1480/ SMILES C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O, because PubChem activity is ''.","Ignoring CID 5853/ SMILES COP(=O)(C(C(Cl)(Cl)Cl)O)OC, because PubChem activity is ''.","Ignoring CID 6529/ SMILES CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C, because PubChem activity is ''.","Ignoring CID 7618/ SMILES C(CO)N(CCO)CCO, because PubChem activity is ''.","Ignoring CID 8172/ SMILES C(COCCOCCO)O, because PubChem activity is ''.","Ignoring CID 5569/ SMILES CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 5576/ SMILES CC1(C(=O)N(C(=O)O1)C)C, because PubChem activity is ''.","Ignoring CID 2449/ SMILES CC1=C(C(=O)C(=C(C1=O)C)C(CCCCCC(=O)O)C2=CC=CC=C2)C, because PubChem activity is ''.","Ignoring CID 10541/ SMILES COP(=O)(OC)OC, because PubChem activity is ''.","Ignoring CID 7434/ SMILES C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 6327657/ SMILES C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3.O, because PubChem activity is ''.","Ignoring CID 5284472/ SMILES CC1=CC=C(C=C1)C(=CCN2CCCC2)C3=CC=CC=N3.O.Cl, because PubChem activity is ''.","Ignoring CID 6537/ SMILES CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC, because PubChem activity is ''.","Ignoring CID 24730/ SMILES CC(CN(CC(C)O)CC(C)O)O, because PubChem activity is ''.","Ignoring CID 154874/ SMILES CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC, because PubChem activity is ''.","Ignoring CID 1148/ SMILES C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N, because PubChem activity is ''.","Ignoring CID 6305/ SMILES C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N, because PubChem activity is ''.","Could not retrieve SMILES for CID '17107', all entries are ignored.","Could not retrieve SMILES for CID '27465', all entries are ignored.","Could not retrieve SMILES for CID '12418', all entries are ignored.","Could not retrieve SMILES for CID '6591', all entries are ignored.","Could not retrieve SMILES for CID '5284462', all entries are ignored.","Could not retrieve SMILES for CID '54704426', all entries are ignored.","Could not retrieve SMILES for CID '3117', all entries are ignored.","Could not retrieve SMILES for CID '149026', all entries are ignored.","Could not retrieve SMILES for CID '16078', all entries are ignored.","Could not retrieve SMILES for CID '94312', all entries are ignored.","Could not retrieve SMILES for CID '31298', all entries are ignored.","Could not retrieve SMILES for CID '41478', all entries are ignored.","Could not retrieve SMILES for CID '5455', all entries are ignored.","Could not retrieve SMILES for CID '7066', all entries are ignored.","Could not retrieve SMILES for CID '2153', all entries are ignored.","Could not retrieve SMILES for CID '5430', all entries are ignored.","Could not retrieve SMILES for CID '27200', all entries are ignored.","Could not retrieve SMILES for CID '7308', all entries are ignored.","Could not retrieve SMILES for CID '516871', all entries are ignored.","Could not retrieve SMILES for CID '2723789', all entries are ignored.","Could not retrieve SMILES for CID '5284464', all entries are ignored.","Could not retrieve SMILES for CID '5284465', all entries are ignored.","Could not retrieve SMILES for CID '5284466', all entries are ignored.","Could not retrieve SMILES for CID '26042', all entries are ignored.","Could not retrieve SMILES for CID '5284468', all entries are ignored.","Could not retrieve SMILES for CID '2116', all entries are ignored.","Could not retrieve SMILES for CID '2117', all entries are ignored.","Could not retrieve SMILES for CID '5503', all entries are ignored.","Could not retrieve SMILES for CID '5505', all entries are ignored.","Could not retrieve SMILES for CID '522105', all entries are ignored.","Could not retrieve SMILES for CID '10891', all entries are ignored.","Could not retrieve SMILES for CID '12148', all entries are ignored.","Could not retrieve SMILES for CID '3005572', all entries are ignored.","Could not retrieve SMILES for CID '5284469', all entries are ignored.","Could not retrieve SMILES for CID '5546', all entries are ignored.","Could not retrieve SMILES for CID '6428', all entries are ignored.","Could not retrieve SMILES for CID '6421', all entries are ignored.","Could not retrieve SMILES for CID '12471', all entries are ignored.","Could not retrieve SMILES for CID '6574', all entries are ignored.","Could not retrieve SMILES for CID '6278', all entries are ignored.","Could not retrieve SMILES for CID '6389', all entries are ignored.","Could not retrieve SMILES for CID '8607', all entries are ignored.","Could not retrieve SMILES for CID '1480', all entries are ignored.","Could not retrieve SMILES for CID '5853', all entries are ignored.","Could not retrieve SMILES for CID '6529', all entries are ignored.","Could not retrieve SMILES for CID '7618', all entries are ignored.","Could not retrieve SMILES for CID '8172', all entries are ignored.","Could not retrieve SMILES for CID '5569', all entries are ignored.","Could not retrieve SMILES for CID '5576', all entries are ignored.","Could not retrieve SMILES for CID '2449', all entries are ignored.","Could not retrieve SMILES for CID '10541', all entries are ignored.","Could not retrieve SMILES for CID '7434', all entries are ignored.","Could not retrieve SMILES for CID '6327657', all entries are ignored.","Could not retrieve SMILES for CID '5284472', all entries are ignored.","Could not retrieve SMILES for CID '6537', all entries are ignored.","Could not retrieve SMILES for CID '24730', all entries are ignored.","Could not retrieve SMILES for CID '154874', all entries are ignored.","Could not retrieve SMILES for CID '1148', all entries are ignored.","Could not retrieve SMILES for CID '6305', all entries are ignored.","Ignoring CID 26052/ SMILES [O-][W](=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 969516/ SMILES COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O, because PubChem activity is ''.","Ignoring CID 969516/ SMILES COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O, because PubChem activity is ''.","Ignoring CID 5639/ SMILES CN1C(=CC(=O)N(C1=O)C)NCCCN2CCN(CC2)C3=CC=CC=C3OC, because PubChem activity is ''.","Ignoring CID 1176/ SMILES C(=O)(N)N, because PubChem activity is ''.","Ignoring CID 34007/ SMILES [O-]S(=O)(=O)[O-].O=[V+2], because PubChem activity is ''.","Ignoring CID 241903/ SMILES CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O, because PubChem activity is ''.","Ignoring CID 7529/ SMILES CC1=CC=CC(=C1)C=C, because PubChem activity is ''.","Ignoring CID 7499/ SMILES C=CC1CCC=CC1, because PubChem activity is ''.","Ignoring CID 6366/ SMILES C=C(Cl)Cl, because PubChem activity is ''.","Ignoring CID 6369/ SMILES C=C(F)F, because PubChem activity is ''.","Ignoring CID 444020/ SMILES C1C(C(C(C(C1(CO)O)O)O)O)NC(CO)CO, because PubChem activity is ''.","Ignoring CID 154437/ SMILES CC1=C(C(C(=C(N1)C)C(=O)OCCC2=CC=C(C=C2)N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC(=CC=C6)[N+](=O)[O-])C(=O)OC.Cl.Cl, because PubChem activity is ''.","Ignoring CID 68554/ SMILES CC1=C(C(=CC=C1)C)NC2=NCCCS2.Cl, because PubChem activity is ''.","Ignoring CID 88898/ SMILES CC1=CC(=C(C=C1)N)C.Cl, because PubChem activity is ''.","Ignoring CID 186342/ SMILES CC(=O)C(C(=O)NC1=CC=CC=C1)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=CC=C4)Cl)Cl, because PubChem activity is ''.","Ignoring CID 22288/ SMILES CC1=C(C=CC(=C1)C2=CC(=C(C=C2)NC(=O)C(C(=O)C)N=NC3=C(C=C(C=C3)Cl)Cl)C)NC(=O)C(C(=O)C)N=NC4=C(C=C(C=C4)Cl)Cl, because PubChem activity is ''.","Ignoring CID 21733/ SMILES CC(=O)C(C(=O)NC1=CC(=C(C=C1OC)Cl)OC)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC(=C(C=C4OC)Cl)OC)Cl)Cl, because PubChem activity is ''.","Ignoring CID 31412/ SMILES C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C(=O)C6=CC=CC=C65)C2=O, because PubChem activity is ''.","Ignoring CID 5359657/ SMILES C1=CC(=CC=C1NN=C2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 5359810/ SMILES C1=CC(=CC=C1NN=C2C3=C(C=CC2=O)C=C(C=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 62158/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])OCCO)NCCO, because PubChem activity is ''.","Ignoring CID 24860542/ SMILES CC1(CC2=C(O1)C(=CC(=C2)Cl)C(=O)NC3CC4CCC(C3)N4C)C.C(=CC(=O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 5281576/ SMILES CC1CCCC(=O)CCCC=CC2=CC(=CC(=C2C(=O)O1)O)O, because PubChem activity is ''.","Ignoring CID 2724192/ SMILES CC(=O)[O-].CC(=O)[O-].O.O.[Zn+2], because PubChem activity is ''.","Could not retrieve SMILES for CID '26052', all entries are ignored.","Could not retrieve SMILES for CID '969516', all entries are ignored.","Could not retrieve SMILES for CID '969516', all entries are ignored.","Could not retrieve SMILES for CID '5639', all entries are ignored.","Could not retrieve SMILES for CID '1176', all entries are ignored.","Could not retrieve SMILES for CID '34007', all entries are ignored.","Could not retrieve SMILES for CID '241903', all entries are ignored.","Could not retrieve SMILES for CID '7529', all entries are ignored.","Could not retrieve SMILES for CID '7499', all entries are ignored.","Could not retrieve SMILES for CID '6366', all entries are ignored.","Could not retrieve SMILES for CID '6369', all entries are ignored.","Could not retrieve SMILES for CID '444020', all entries are ignored.","Could not retrieve SMILES for CID '154437', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '68554', all entries are ignored.","Could not retrieve SMILES for CID '88898', all entries are ignored.","Could not retrieve SMILES for CID '186342', all entries are ignored.","Could not retrieve SMILES for CID '22288', all entries are ignored.","Could not retrieve SMILES for CID '21733', all entries are ignored.","Could not retrieve SMILES for CID '31412', all entries are ignored.","Could not retrieve SMILES for CID '5359657', all entries are ignored.","Could not retrieve SMILES for CID '5359810', all entries are ignored.","Could not retrieve SMILES for CID '62158', all entries are ignored.","Could not retrieve SMILES for CID '24860542', all entries are ignored.","Could not retrieve SMILES for CID '5281576', all entries are ignored.","Could not retrieve SMILES for CID '2724192', all entries are ignored."]}
diff --git a/data/Carcinogenicity-Rodents.json b/data/Carcinogenicity-Rodents.json
index 92caeb7..2312480 100644
--- a/data/Carcinogenicity-Rodents.json
+++ b/data/Carcinogenicity-Rodents.json
@@ -1 +1 @@
-{"species":"Rodents","endpoint":"Carcinogenicity","source":"https://pubchem.ncbi.nlm.nih.gov/rest/pug/assay/aid/1205","qmrf":null,"warnings":["Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored."]}
+{"species":"Rodents","endpoint":"Carcinogenicity","source":"https://pubchem.ncbi.nlm.nih.gov/bioassay/1205","qmrf":{"group":"QMRF 4.12. Carcinogenicity","name":"OECD 451 Carcinogenicity Studies"},"warnings":["Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored."]}
diff --git a/data/Lowest_observed_adverse_effect_level-Rats.csv b/data/Lowest_observed_adverse_effect_level-Rats.csv
new file mode 100644
index 0000000..3bff70a
--- /dev/null
+++ b/data/Lowest_observed_adverse_effect_level-Rats.csv
@@ -0,0 +1,999 @@
+SMILES,LOAEL,Dataset
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+O=c1nc(N(C)C)n(c(=O)n1C1CCCCC1)C,0.7029620906206402,mazzatorta
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+N#CCNC(=O)c1cnccc1C(F)(F)F,0.7157046517694734,swiss
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+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.7200594271604471,mazzatorta
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+c1ccc(cc1)Nc1ccccc1,0.7370982373458622,mazzatorta
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+COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.7455486046549836,mazzatorta
+CBr,0.7470014198431081,swiss
+N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,0.7471227074362395,swiss
+Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.747924056200199,swiss
+CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.7492385520203118,mazzatorta
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+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.7542899704547085,swiss
+CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.7554012986711326,mazzatorta
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+Cc1ccc(c2c1cccc2)C,0.7623808700538108,swiss
+CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.7713430418910647,mazzatorta
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+CCNc1nc(NC(C)C)nc(n1)Cl,0.9358790941703782,mazzatorta
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+Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,1.0357262236334814,swiss
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,1.0360328271872385,swiss
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,1.0375833065542488,mazzatorta
+Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,1.037952834230746,mazzatorta
+ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,1.0444517465058447,mazzatorta
+Nc1nc(NC2CC2)nc(n1)N,1.0444950477343224,mazzatorta
+O=C1N(OCC1(C)C)Cc1ccccc1Cl,1.047226923919808,mazzatorta
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+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,1.0502734235899835,mazzatorta
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+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.0730045445647032,mazzatorta
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+CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,1.0760827768868946,mazzatorta
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+COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,1.0796261914480385,mazzatorta
+ClCCP(=O)(O)O,1.0806708219654175,mazzatorta
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.0823684740575847,swiss
+Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,1.0855457707987952,swiss
+CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,1.086355661467734,swiss
+NC(=N)NCCCCCCCCNC(=N)N,1.0914077611524307,swiss
+C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,1.0914292030286552,mazzatorta
+CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,1.0968340181230818,mazzatorta
+CCSC(=O)N1CCCCCC1,1.1019882612024983,mazzatorta
+N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,1.1046327112266383,swiss
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+Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,1.1190378586994414,mazzatorta
+Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,1.1196724036355312,mazzatorta
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+CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,1.1227611514363303,mazzatorta
+ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,1.1269178314119968,swiss
+OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,1.130222820427892,mazzatorta and swiss
+O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,1.1310207139253916,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.1362846674663016,mazzatorta
+CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.13636788955756,mazzatorta
+CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,1.138298355243177,swiss
+CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,1.1405974821668619,mazzatorta
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,1.1432529892239978,swiss
+COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,1.1443173332617613,swiss
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.1454085716982032,mazzatorta
+CO/N=C(/c1ccccc1COc1cc(C)ccc1C)\C(=O)NC,1.1520080543334354,swiss
+CSc1nnc(c(=O)n1N)C(C)(C)C,1.1549081642369436,mazzatorta
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,1.155665748672126,mazzatorta
+CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,1.1560388165278184,swiss
+CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,1.1607797146866263,mazzatorta
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,1.16083631708535,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.1660755529404674,mazzatorta
+CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,1.1692125122974353,swiss
+CSc1nnc(c(=O)n1N)C(C)(C)C,1.1726371897097654,swiss
+[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,1.1772175409292547,mazzatorta
+Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,1.1806206011079126,mazzatorta
+CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,1.182467683028378,mazzatorta and swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.1831094015116075,mazzatorta
+CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,1.1840107302272953,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.1865991709300072,swiss
+O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,1.187507779053734,swiss
+O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,1.189774204881748,mazzatorta
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,1.1902114152572187,mazzatorta
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.1921944677293754,swiss
+CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,1.192201228281402,mazzatorta
+O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,1.1940711751182476,swiss
+ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,1.1945535170115598,mazzatorta and swiss
+CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,1.1964063352286556,swiss
+ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,1.198143706994319,swiss
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.2004664736572608,mazzatorta
+Clc1cc(F)c(cc1C(=O)NS(=O)(=O)N(C(C)C)C)n1c(=O)cc(n(c1=O)C)C(F)(F)F,1.2027809477033562,swiss
+[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],1.2044119266519366,mazzatorta
+CN(C(=S)SSC(=S)N(C)C)C,1.2049058977607419,mazzatorta
+CCNc1nc(SC)nc(n1)NC(C)(C)C,1.2065658549221894,mazzatorta
+COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,1.2066217621691122,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.2068664410308745,swiss
+CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,1.2093982050371732,mazzatorta
+CNC(=O)ON=C(SC)C,1.2100810083310742,mazzatorta
+C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C.C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C(=O)OC)C,1.212185432936977,swiss
+CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.2165895677016367,mazzatorta
+CSc1nnc(c(=O)n1N)C(C)(C)C,1.2170546392276442,swiss
+CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.2182589824272165,swiss
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.2211327542550814,swiss
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.225205758260884,mazzatorta and swiss
+Nc1ncn[nH]1,1.2257239703002716,mazzatorta
+Nc1n[nH]cn1,1.2257239703002716,swiss
+NC#N,1.2257239703002716,swiss
+CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,1.2267915364902278,swiss
+CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,1.2331337601252212,swiss
+CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,1.2338475101405761,mazzatorta
+CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl,1.2405588028663024,swiss
+CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.2435160355573907,swiss
+Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,1.2436073474297324,mazzatorta and swiss
+CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,1.2473140302104877,mazzatorta
+CNC(=O)Oc1cccc(c1)N=CN(C)C,1.2479822997809782,mazzatorta
+N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,1.248543826213122,mazzatorta
+O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,1.2493219317505007,swiss
+COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],1.2508978152709322,swiss
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,1.2525804230510118,swiss
+CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,1.253093479525902,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.2544333907376006,mazzatorta
+O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,1.2544489954403404,mazzatorta and swiss
+COCN(c1c(CC)cccc1CC)C(=O)CCl,1.2548939653344497,mazzatorta
+CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,1.2578957329638771,mazzatorta and swiss
+CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,1.2580215857840296,swiss
+C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,1.2602062139183252,swiss
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,1.265896559378767,mazzatorta
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,1.2677429840395533,mazzatorta
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.2716218656999372,swiss
+NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,1.2721660588211523,mazzatorta
+O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,1.2728492955894033,swiss
+CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,1.2735988378970775,swiss
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.2770454101830115,swiss
+O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,1.2774401112445704,mazzatorta
+O=N(=O)c1ccc(c(c1)N)C,1.279187677997853,mazzatorta
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.2798406965940432,swiss
+CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,1.280188271227964,mazzatorta
+CNC(=O)Oc1cccc(c1)/N=C/N(C)C,1.2841971462426878,swiss
+COCN(c1c(CC)cccc1CC)C(=O)CCl,1.2848577466043891,mazzatorta and swiss
+Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,1.285376897128516,mazzatorta
+CNC(=O)Oc1cc(C)c(c(c1)C)C,1.286098038116031,mazzatorta
+COP(=O)(C(C(Cl)(Cl)Cl)O)OC,1.286820378541783,swiss
+Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,1.2868960417984983,mazzatorta
+CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,1.287190413172402,mazzatorta and swiss
+CCNc1nc(c(s1)C(=O)NC(c1cccs1)C#N)CC,1.2908912329029336,swiss
+C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,1.2941362877160807,swiss
+CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,1.2961242226802938,mazzatorta
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.2969236723843232,mazzatorta and swiss
+ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,1.2984147471171126,swiss
+COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,1.3000842641666306,mazzatorta
+CN(C(=S)SSC(=S)N(C)C)C,1.3018124301338776,mazzatorta and swiss
+O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)I)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F,1.3025526926274749,swiss
+CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,1.302657301989526,swiss
+Cc1cccc(c1O)C,1.3087946941073485,mazzatorta
+CON(C(=O)Nc1ccc(cc1)Br)C,1.3165566912097522,mazzatorta
+S=C1NCCCN1,1.3169619721135797,swiss
+CN(C(=S)SSC(=S)N(C)C)C,1.3202996191280358,mazzatorta
+[O-][Br](=O)=O,1.321545358579602,mazzatorta
+C[n+]1ccc(cc1)c1cc[n+](cc1)C,1.322183249787766,swiss
+CC1=C(C)S(=O)(=O)CCS1(=O)=O,1.322776417451734,mazzatorta
+CCCN(C(=O)SCC)CCC,1.3229499580527195,mazzatorta
+Nc1ccc(cc1)Cl,1.3276065528189747,mazzatorta
+CCNc1nc(NC(C)C)nc(n1)Cl,1.3338191028424158,swiss
+CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,1.3372138456888123,mazzatorta
+ClCC=CCl,1.3376388791974851,mazzatorta
+C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,1.3407114619354228,mazzatorta
+O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,1.3428771906003532,swiss
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,1.344900000029291,mazzatorta
+[O-][As](=O)([O-])[O-],1.3468840068344332,mazzatorta
+O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,1.3480148945878891,mazzatorta
+[S-]C(=S)NCCNC(=S)[S-].[Zn+2],1.3505969838253369,swiss
+CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,1.3533904493269542,swiss
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.354479485094126,swiss
+CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,1.3639034458432429,swiss
+OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,1.3650393299393615,swiss
+S=C1NCCCN1,1.3661781926983205,swiss
+ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,1.3668144329404721,mazzatorta
+O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,1.367370643858509,swiss
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,1.3685663781727047,swiss
+CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,1.369877357140688,swiss
+Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,1.370111513834565,swiss
+CN(C(=S)S[Zn]SC(=S)N(C)C)C,1.371508895032877,swiss
+Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,1.3766679947209994,swiss
+CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.3811468505131965,swiss
+CNC(=O)Oc1cc(C)c(c(c1)C)SC,1.3842918746267547,mazzatorta
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,1.384376054498974,swiss
+CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,1.3867609023838614,mazzatorta
+CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,1.386909067965439,mazzatorta
+OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,1.3876506550542822,swiss
+CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,1.3926307718235211,swiss
+CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,1.3934036908207148,swiss
+CNC(=S)S,1.3967148564744987,swiss
+O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,1.398504958795708,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,1.3989182722159768,swiss
+CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,1.3996588688637353,mazzatorta
+OC(=O)COc1cc(Cl)c(cc1Cl)Cl,1.4073569873961393,mazzatorta
+CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,1.411773125869789,mazzatorta
+OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.4169486617141684,mazzatorta
+CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,1.4183119750954112,swiss
+Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,1.4216129602890024,swiss
+CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,1.4232556456725831,mazzatorta
+Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,1.425436324184721,mazzatorta
+CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,1.4258760926640153,mazzatorta
+OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,1.4266525603430633,swiss
+CC(Cc1ccccc1)N,1.4320213492988039,mazzatorta
+C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,1.4329265583997897,swiss
+CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,1.4341521813264824,swiss
+N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,1.434187587211136,mazzatorta
+CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,1.4395553268068126,swiss
+CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,1.4462747066967268,swiss
+CCCSP(=S)(Oc1ccc(cc1)SC)OCC,1.4477577716432979,mazzatorta
+O=C(C1=C(C)OCCS1)Nc1ccccc1,1.4578096795663429,swiss
+ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,1.458183705956146,swiss
+CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,1.4588702587486133,mazzatorta
+ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,1.4637193927516177,mazzatorta
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,1.4649211813101468,swiss
+CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,1.4674749278877894,mazzatorta
+CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,1.4674749278877894,swiss
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,1.467564135493289,mazzatorta
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,1.4693393488275133,mazzatorta
+Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,1.4703900101310987,swiss
+CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.4704028387745753,swiss
+N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,1.4717648285027363,mazzatorta
+CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,1.47670887081321,mazzatorta
+Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,1.4773210761437898,mazzatorta
+CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,1.4790581780219383,mazzatorta
+FC(=C(F)F)CCS(=O)(=O)c1ncc(s1)Cl,1.4826589214770083,swiss
+CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2C(CC(=O)O1)C1CCC3C(C1C2)CC(C3)OC1CC(C)C(C(C1OC)OC)OC,1.4854920926979605,mazzatorta
+CN1CN(C)CSC1=S,1.4859838195993507,swiss
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,1.4860902121726176,swiss
+CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,1.4910530201781254,mazzatorta
+CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,1.4915914964033394,swiss
+Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,1.4927514860812132,swiss
+CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,1.4934002719580364,swiss
+Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,1.4947007586050614,mazzatorta
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,1.4988448473794327,swiss
+COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,1.500120551043568,mazzatorta
+CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,1.5033332211199513,swiss
+COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],1.5156004979460933,swiss
+CN(C(=S)SSC(=S)N(C)C)C,1.5176696240691985,swiss
+Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,1.5196049539832321,swiss
+COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,1.521087361070694,mazzatorta and swiss
+Nc1ncn[nH]1,1.5267466629082658,mazzatorta
+Nc1n[nH]cn1,1.5267466629082658,swiss
+CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C,1.5306788154847526,swiss
+CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,1.530737774822598,swiss
+Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,1.5344387080305875,swiss
+C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,1.5351529104366932,swiss
+CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,1.5359130396208096,mazzatorta and swiss
+N#Cc1cc(Br)c(c(c1)Br)O,1.5392524581558031,swiss
+CCO[C@H]1[C@@H](OC)[C@H](O[C@@H]2C[C@@H]3[C@@H](C2)[C@@H]2C=C4[C@H]([C@@H]2CC3)CC(=O)O[C@@H](CC)CCC[C@@H]([C@H](C4=O)C)O[C@H]2CC[C@@H]([C@H](O2)C)N(C)C)O[C@H]([C@@H]1OC)C,1.539447927138442,swiss
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5408639423123824,mazzatorta
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,1.5447895722241949,mazzatorta and swiss
+CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,1.5453990229022387,mazzatorta
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.5472631473134424,mazzatorta
+CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,1.5493198912379038,swiss
+CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,1.549581519063189,mazzatorta
+CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.549581519063189,swiss
+OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.550259406220714,swiss
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,1.5534473004973242,swiss
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,1.5561583389288367,mazzatorta
+[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,1.5566118285721733,mazzatorta
+CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,1.558351987474352,mazzatorta
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.558603397145632,mazzatorta
+Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,1.5590909179347823,swiss
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,1.5605567725507532,mazzatorta
+CSCC(=NOC(=O)NC)C(C)(C)C,1.5609358621389502,mazzatorta
+CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,1.5677685143097857,mazzatorta
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,1.56812182123316,swiss
+O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,1.5695540488911521,swiss
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,1.571654591815115,mazzatorta
+CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,1.5719462386203693,swiss
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,1.5738792912533845,swiss
+CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,1.5762300113736614,mazzatorta
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+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.5892227666227903,mazzatorta
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,1.5893745854018753,mazzatorta
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+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.600222475511201,mazzatorta
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+CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.6042019938366077,mazzatorta
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+OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,1.6296719922204896,mazzatorta
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+COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,1.6343809977454966,mazzatorta and swiss
+CNC(=O)ON=C(C(=O)N(C)C)SC,1.6419889676679056,mazzatorta
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+CNC(=O)Oc1cccc2c1OC(C2)(C)C,1.6459107778477526,mazzatorta and swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.6472195324286747,mazzatorta
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+N#Cc1c(Cl)cccc1Cl,1.7304170139333868,swiss
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+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,1.7646735975166132,mazzatorta
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+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,1.7666484723467257,swiss
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+CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,1.7930123052435918,swiss
+ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,1.7953374882517812,mazzatorta
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,1.7998885403761986,swiss
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,1.8008758853766749,mazzatorta
+c1cc[n+]2c(c1)c1cccc[n+]1CC2,1.8014803697588322,swiss
+O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,1.8074883004964988,swiss
+CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,1.8152234217491505,swiss
+N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,1.8155357106530094,swiss
+Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,1.8192148650265614,swiss
+Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,1.820333331309502,swiss
+N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,1.8215698600522623,mazzatorta
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,1.8226655444942998,mazzatorta
+N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.8250684064715574,swiss
+CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,1.825126471112583,mazzatorta
+CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,1.8330669051288462,swiss
+ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,1.8343995974825886,mazzatorta
+N#Cc1c(Cl)cccc1Cl,1.8376148441427587,mazzatorta
+CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,1.8391414693200085,mazzatorta
+CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,1.8417279953479162,mazzatorta
+CCNc1nc(NC(C)C)nc(n1)Cl,1.8424525744221922,swiss
+CON(C(=O)Nc1ccc(cc1)Br)C,1.8429362996173768,swiss
+CC(c1ccccc1)(C[Sn](O[Sn](CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)C,1.846185135655471,swiss
+CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.850596120491417,swiss
+O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.8510890068906436,swiss
+CCN(C(=O)SCC)C1CCCCC1,1.8560488835760365,mazzatorta
+NC1=C(Cl)C(=O)c2c(C1=O)cccc2,1.8563607647254567,swiss
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.8596176754405975,mazzatorta
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,1.8615709799939963,mazzatorta
+CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,1.8628991954208771,mazzatorta
+O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,1.863247733673337,swiss
+C[n+]1ccc(cc1)c1cc[n+](cc1)C,1.8635648295416174,swiss
+COP(=O)(NC(=O)C)SC,1.8648991662342804,mazzatorta and swiss
+CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.8683813356508745,mazzatorta
+CSc1ccc(cc1C)OP(=S)(OC)OC,1.8705356902176227,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,1.876475019057268,mazzatorta
+CN1CCC(CC1)C1CCN(CC1)C,1.8864577200460362,mazzatorta
+COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1,1.8865580460346785,swiss
+CC1C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C(C1)C)OC1(C2)CCC(C(O1)C)C,1.890691494753251,swiss
+CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=C(C)C1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC,1.895001050700366,swiss
+Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,1.896880746454286,swiss
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.8994226972104038,swiss
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,1.9062282185012702,swiss
+Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,1.9105187973125632,mazzatorta
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,1.910554141726166,swiss
+S=C1NCCN1,1.9123605316873589,mazzatorta
+CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,1.92020393882764,mazzatorta
+O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,1.9272355789492495,mazzatorta
+O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,1.9272355789492495,mazzatorta
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,1.9432475594325607,swiss
+O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,1.948307358201963,swiss
+CCCSP(=O)(SCCC)OCC,1.953075825769965,mazzatorta
+O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.9591604053146598,mazzatorta
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.9637704559137055,swiss
+CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,1.9700888950875557,mazzatorta and swiss
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.971062922929322,swiss
+CCSC(=O)N1CCCCCC1,1.9715100834781099,mazzatorta
+CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,1.9724057881737742,swiss
+CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,1.9817989775037086,swiss
+COP(=O)(OC=C(Cl)Cl)OC,1.98263271644647,mazzatorta and swiss
+FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,1.9951629390616903,mazzatorta
+CCCSP(=O)(SCCC)OCC,1.997013659143215,swiss
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.9984393473574271,mazzatorta
+OCC(CCl)O,2.002124545188498,swiss
+c1scc(n1)c1nc2c([nH]1)cccc2,2.002701007590486,mazzatorta
+CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,2.0032782361791086,mazzatorta
+CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,2.003948257998995,swiss
+Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C,2.004066604522654,swiss
+N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,2.0047071116780755,swiss
+CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,2.0049706079134992,swiss
+COP(=O)(OC=C(Cl)Cl)OC,2.011905013931404,mazzatorta
+CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,2.016567677914724,swiss
+COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,2.0223586898833017,swiss
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,2.0251706470154947,swiss
+CON(C(=O)Nc1ccc(cc1)Cl)C,2.0307005985741227,swiss
+COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,2.031451678702528,mazzatorta
+COCN(c1c(CC)cccc1CC)C(=O)CCl,2.033046777818888,swiss
+CCCN(C(=O)SCc1ccccc1)CCC,2.03861687869583,swiss
+Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,2.0392344018800066,swiss
+CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F,2.0436874691588054,mazzatorta
+[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,2.0552459785864565,mazzatorta
+CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,2.0663406481945277,swiss
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,2.0701418925937802,swiss
+Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,2.076476215866559,swiss
+Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,2.083735603129189,mazzatorta
+Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,2.085477026124033,swiss
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,2.086832774211438,mazzatorta
+CN(C(=S)S[Zn]SC(=S)N(C)C)C,2.087517551170895,swiss
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,2.089882745849489,mazzatorta
+N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,2.0938643699223247,swiss
+Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,2.100015437450609,mazzatorta
+CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,2.106487904221944,mazzatorta
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,2.1159129945213895,mazzatorta
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,2.1221450940410347,swiss
+CCNc1nc(Cl)nc(n1)NC(C)(C)C,2.130733068630403,swiss
+Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,2.13623711914471,mazzatorta
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,2.137081876700897,swiss
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,2.1471176164896835,mazzatorta and swiss
+Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,2.1476664224397912,swiss
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,2.149323138641405,mazzatorta
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,2.1583590177532916,mazzatorta
+CCOP(=S)(SCSC(C)(C)C)OCC,2.159009899464302,mazzatorta
+CCNc1nc(Cl)nc(n1)NC(C)(C)C,2.1597809534601558,swiss
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,2.1625567716931373,swiss
+COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,2.1661965219008414,mazzatorta and swiss
+O=N(=O)N1CN(CN(C1)N(=O)=O)N(=O)=O,2.1704903882021958,mazzatorta
+CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,2.170818490231342,mazzatorta
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,2.170831362029858,mazzatorta
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.179450456028215,mazzatorta
+CCP(=S)(Sc1ccccc1)OCC,2.192857502539446,mazzatorta
+COP(=O)(SC)N,2.1953767727402536,mazzatorta
+ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,2.1973836067160732,mazzatorta
+COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,2.197760066703943,mazzatorta
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,2.197821700327843,mazzatorta
+ClC([N+](=O)[O-])(Cl)Cl,2.2158393487780885,swiss
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,2.2190565454174904,swiss
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,2.22634517935135,swiss
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.244956432365732,swiss
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,2.2462254954430265,swiss
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,2.251501873386263,mazzatorta and swiss
+CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,2.2516879065790425,mazzatorta and swiss
+CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,2.260158776826446,swiss
+CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,2.2645927430857946,mazzatorta
+CCNc1nc(Cl)nc(n1)NC(C)(C)C,2.2677590743838145,swiss
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.276363751548955,mazzatorta
+CNC(=O)Oc1cccc2c1OC(C2)(C)C,2.276700340769475,swiss
+COP(=O)(OC(C(Br)(Cl)Cl)Br)OC,2.2796504759139355,mazzatorta
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diff --git a/data/Lowest_observed_adverse_effect_level-Rats.json b/data/Lowest_observed_adverse_effect_level-Rats.json
new file mode 100644
index 0000000..6ec46e0
--- /dev/null
+++ b/data/Lowest_observed_adverse_effect_level-Rats.json
@@ -0,0 +1 @@
+{"species":"Rat","endpoint":"Lowest observed adverse effect level","source":"https://raw.githubusercontent.com/opentox/loael-paper/revision/data/training_log10.csv","unit":"mmol/kg_bw/day","qmrf":{"name":"QMRF 4.14. Repeated dose toxicity","group":"QMRF 4.Human Health Effects"}}
diff --git a/data/Maximum_Recommended_Daily_Dose-Human.csv b/data/Maximum_Recommended_Daily_Dose-Human.csv
new file mode 100644
index 0000000..ffbfb80
--- /dev/null
+++ b/data/Maximum_Recommended_Daily_Dose-Human.csv
@@ -0,0 +1,1217 @@
+SID,SMILES,-log10(Maximum_Recommended_Daily_Dose-Human [mmol/kg-bw/day])
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diff --git a/data/Maximum_Recommended_Daily_Dose-Human.json b/data/Maximum_Recommended_Daily_Dose-Human.json
new file mode 100644
index 0000000..ab2c887
--- /dev/null
+++ b/data/Maximum_Recommended_Daily_Dose-Human.json
@@ -0,0 +1 @@
+{"species":"Human","endpoint":"Maximum Recommended Daily Dose","source":"https://pubchem.ncbi.nlm.nih.gov/bioassay/1195","unit":"mmol/kg-bw/day","qmrf":{"group":"QMRF 4.14. Repeated dose toxicity","name":"OECD 452 Chronic Toxicity Studies"},"warnings":[]}
diff --git a/data/parts/efsa.csv b/data/parts/efsa.csv
new file mode 100644
index 0000000..e3aa67a
--- /dev/null
+++ b/data/parts/efsa.csv
@@ -0,0 +1,695 @@
+ID,SMILES,Mutagenicity
+1214-39-7,c1ccc(cc1)CNc1ncnc2c1[nH]cn2,non-mutagenic
+148-24-3,OS(=O)(=O)O.Oc1cccc2c1nccc2.Oc1cccc2c1nccc2,mutagenic
+148-24-3,Oc1cccc2c1nccc2,mutagenic
+71751-41-2,CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,non-mutagenic
+101007-06-1,N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,non-mutagenic
+150114-71-9,Clc1cc(N)c(c(n1)C(=O)O)Cl,non-mutagenic
+120162-55-2,COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)c1n(C)ncc1c1nnn(n1)C,non-mutagenic
+120162-55-2,COc1cc(OC)nc(n1)N,non-mutagenic
+120162-55-2,Cn1nnc(n1)c1cnn(c1S(=O)(=O)N)C,non-mutagenic
+94-75-7,Clc1ccc(c(c1)Cl)O,non-mutagenic
+94-82-6,OC(=O)CCCOc1ccc(cc1Cl)Cl,non-mutagenic
+83055-99-6,O=C1NS(=O)(=O)Cc2c1cccc2,non-mutagenic
+83055-99-6,COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,non-mutagenic
+83055-99-6,COC(=O)c1ccccc1CS(=O)(=O)N,non-mutagenic
+25057-89-0,CC(N1C(=O)c2ccccc2NS1(=O)=O)C,non-mutagenic
+177406-68-7,CC(OC(=O)N[C@@H](C(=O)N[C@@H](c1nc2c(s1)cc(cc2)F)C)C(C)C)C,mutagenic
+55179-31-2,OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,non-mutagenic
+581809-46-3,Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,non-mutagenic
+28772-56-7,Brc1ccc(cc1)c1ccc(cc1)C(CC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1)O,non-mutagenic
+116255-48-2,BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,non-mutagenic
+41483-43-6,CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,non-mutagenic
+41483-43-6,CCCCc1c(=O)nc([nH]c1C)NCC,non-mutagenic
+69327-76-0,CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,non-mutagenic
+95465-99-9,CCOP(=O)(SC(CC)C)SC(CC)C,non-mutagenic
+133-06-2,ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,mutagenic
+571-58-4,Cc1ccc(c2c1cccc2)C,non-mutagenic
+3100-04-7,CC1=CC1,non-mutagenic
+97-53-0,C=CCc1ccc(c(c1)OC)O,non-mutagenic
+86-86-2,NC(=O)Cc1cccc2c1cccc2,non-mutagenic
+86-87-3,OC(=O)Cc1cccc2c1cccc2,non-mutagenic
+86-87-3,[O-]C(=O)Cc1cccc2c1cccc2.[Na+],non-mutagenic
+94-75-7,OC(=O)COc1ccc(cc1Cl)Cl,non-mutagenic
+71751-41-2,COC1CC(OC2C(C)C=CC=C3COCC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(CC)C)C)OC(C1OC1CC(OC)C(C(O1)C)O)C,non-mutagenic
+71751-41-2,CO[C@H]1C[C@H](OC[C@]2(C)C=CC=C3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](CC=C2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,non-mutagenic
+57960-19-7,CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,non-mutagenic
+57960-19-7,CCCCCCCCCCC(=O)C(=O)c1ccccc1C(=O)O,non-mutagenic
+135158-54-2,CSC(=O)c1cccc2c1snn2,non-mutagenic
+135158-54-2,OC(=O)c1cccc2c1snn2,mutagenic
+135158-54-2,OC(=O)c1ccc(c2c1snn2)O,non-mutagenic
+135158-54-2,Oc1cc2nnsc2c(c1)C(=O)O,non-mutagenic
+74070-46-5,Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,non-mutagenic
+101007-06-1,N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)O,non-mutagenic
+101007-06-1,OC(=O)/C=C\C1C(C1(C)C)C(=O)O,non-mutagenic
+7784-26-1,[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].O.O.O.O.O.O.O.O.O.O.O.O.[NH4+],non-mutagenic
+20859-73-8,[Mg+2].[Mg+2].[Mg+2].[P-3].[P-3],non-mutagenic
+12057-74-8,P,non-mutagenic
+20859-73-8,[Al]#P,non-mutagenic
+120923-37-7,COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,non-mutagenic
+120923-37-7,COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,non-mutagenic
+120923-37-7,Oc1cc(=O)[nH]c(n1)N,non-mutagenic
+16118-49-3,CCNC(=O)C(OC(=O)Nc1ccccc1)C,non-mutagenic
+348635-87-0,Fc1ccc2c(c1)n(c(c2Br)C)S(=O)(=O)c1ncn(n1)S(=O)(=O)N(C)C,non-mutagenic
+348635-87-0,Cc1c(Br)c2c(n1S(=O)(=O)C1=NN=C[N]1)cc(cc2)F,non-mutagenic
+131860-33-8,CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,non-mutagenic
+131860-33-8,N#Cc1ccccc1Oc1ncnc(c1)Oc1ccccc1/C(=C/C(=O)C)/C(=O)O,non-mutagenic
+50-81-7,OCC(C1OC(=O)C(=C1O)O)O,non-mutagenic
+11141-17-6,C/C=C(/C(=O)OC1CC(OC(=O)C)C2(C3C41COC(C4C(C)(C(C3OC2)O)C12OC2(C)C2CC1OC1C2(O)C=CO1)(O)C(=O)OC)OC(=O)C)\C,non-mutagenic
+1861-40-1,CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,non-mutagenic
+120162-55-2,COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n(C)ncc1c1nnn(n1)C,non-mutagenic
+82560-54-1,CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,non-mutagenic
+83055-99-6,COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,non-mutagenic
+25057-89-0,CC(N1C(=O)c2ccccc2[N-]S1(=O)=O)C.[Na+],non-mutagenic
+25057-89-0,CC(N1C(=O)c2cccc(c2NS1(=O)=O)O)C,non-mutagenic
+65731-84-2,N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,mutagenic
+42576-02-3,COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,non-mutagenic
+71626-11-4,COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,non-mutagenic
+98243-83-5,COC(=O)C(N(c1c(C)cccc1C)C(=O)CC(=O)O)C,non-mutagenic
+71626-11-4,CC(N(c1c(C)cccc1C)C(=O)CC(=O)O)C(=O)O,non-mutagenic
+177406-68-7,Fc1ccc2c(c1)sc(n2)O,non-mutagenic
+177406-68-7,Fc1ccc2c(c1)sc(n2)C(O)C,non-mutagenic
+177406-68-7,Fc1ccc2c(c1)sc(n2)C(=O)C,mutagenic
+177406-68-7,CC(OC(=O)NC(C(=O)NC(c1sc2c(n1)cc(c(c2)F)O)C)C(C)C)C,non-mutagenic
+105512-06-9,C#CCOC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,non-mutagenic
+81777-89-1,O=C1N(OCC1(C)C)Cc1ccccc1Cl,non-mutagenic
+81777-89-1,O=C1NOCC1(C)C,non-mutagenic
+51338-27-3,COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,non-mutagenic
+64902-72-3,COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,non-mutagenic
+64902-72-3,Clc1ccccc1S(=O)(=O)N,non-mutagenic
+64902-72-3,O=C(NS(=O)(=O)c1ccccc1Cl)NC(=N)/N=C(/O)\N,non-mutagenic
+1702-17-6,Clc1ccc(c(n1)C(=O)O)Cl,non-mutagenic
+122008-85-9,CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,non-mutagenic
+35367-38-5,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,non-mutagenic
+16118-49-3,CC(C(=O)NC(=O)O)OC(=O)Nc1ccccc1,non-mutagenic
+5234-68-4,O=C(C1=C(C)OCCS1)Nc1ccccc1,non-mutagenic
+5234-68-4,O=S1CCOC(=C1C(=O)N)C,non-mutagenic
+15165-67-0,OC(=O)[C@H](Oc1ccc(cc1Cl)Cl)C,non-mutagenic
+83164-33-4,Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,non-mutagenic
+83164-33-4,OC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,non-mutagenic
+66215-27-8,Nc1nc(NC2CC2)nc(n1)N,non-mutagenic
+99-30-9,[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,mutagenic
+7173-51-5,CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],non-mutagenic
+333-41-5,CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,non-mutagenic
+74115-24-5,Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,non-mutagenic
+57966-95-7,CCNC(=O)NC(=O)/C(=N/OC)/C#N,non-mutagenic
+85-00-7,c1cc[n+]2c(-c3cccc[n+]3CC2)c1,non-mutagenic
+85-00-7,O=C1NCC[n+]2c1cccc2,non-mutagenic
+31717-87-0,CC1OC(C)CN(C1)C1CCCCCCCCCCC1.CC(=O)O,non-mutagenic
+2439-10-3,CC(=O)O.CCCCCCCCCCCCNC(=N)N,non-mutagenic
+106325-08-0,Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,non-mutagenic
+1918-00-9,COc1c(Cl)ccc(c1C(=O)O)Cl,non-mutagenic
+1918-00-9,COc1c(Cl)cc(c(c1C(=O)O)Cl)O,non-mutagenic
+66230-04-4,N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,non-mutagenic
+66230-04-4,N#CC(C(c1ccc(cc1)Cl)C(C)C)c1cccc(c1)Oc1ccccc1,non-mutagenic
+66230-04-4,NC(=O)C(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,non-mutagenic
+2593-15-9,CCOc1snc(n1)C(Cl)(Cl)Cl,non-mutagenic
+2593-15-9,CCOc1nc(ns1)C(=O)O,non-mutagenic
+180409-60-3,O=C(N=C(c1c(F)c(F)ccc1C(F)(F)F)NOCC1CC1)Cc1ccccc1,non-mutagenic
+180409-60-3,N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F,non-mutagenic
+180409-60-3,NC(=N)c1c(F)c(F)ccc1C(F)(F)F,non-mutagenic
+180409-60-3,NC(=O)c1c(F)c(F)ccc1C(F)(F)F,non-mutagenic
+180409-60-3,O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)CC(=O)O,non-mutagenic
+180409-60-3,O=C(N/C(=N/OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,non-mutagenic
+180409-60-3,OC(=O)C1CC1,non-mutagenic
+180409-60-3,OCC1CC1,non-mutagenic
+94361-06-5,CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,non-mutagenic
+94361-06-5,OC(=O)/C=C/C(C(c1ccc(cc1)Cl)(Cn1cncn1)O)C,non-mutagenic
+94361-06-5,OC(=O)CC(C(C(c1ccc(cc1)Cl)(Cn1cncn1)O)C)O,non-mutagenic
+121552-61-2,Cc1nc(Nc2ccccc2)nc(c1)C1CC1,non-mutagenic
+121552-61-2,Cc1cc(nc(n1)N)C1CC1,non-mutagenic
+121552-61-2,Cc1nc(Nc2cccc(c2)O)nc(c1)C1CC1,non-mutagenic
+121552-61-2,OCc1nc(N)nc(c1)C1CC1,non-mutagenic
+121552-61-2,Cc1cc(nc(n1)O)C1CC1,non-mutagenic
+121552-61-2,OCc1nc(Nc2ccccc2)nc(c1)C1CC1,non-mutagenic
+110488-70-5,COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,non-mutagenic
+50563-36-5,COCCN(c1c(C)cccc1C)C(=O)CCl,non-mutagenic
+50563-36-5,COCCN(c1c(C)cccc1C)C(=O)C(=O)O,non-mutagenic
+50563-36-5,COCCN(c1c(C)cccc1C)C(=O)CS(=O)(=O)O[Na],non-mutagenic
+50563-36-5,[Na]OS(=O)(=O)CC(=O)Nc1c(C)cccc1C,non-mutagenic
+50563-36-5,COC(=O)CN(c1c(C)cccc1C)C(=O)CS(=O)(=O)O[Na],non-mutagenic
+50563-36-5,OCC(=O)N(c1c(C)cccc1C)CCSCC(C(=O)O)O,non-mutagenic
+50563-36-5,COCCN(c1c(C)cccc1C(=O)O)C(=O)CO,non-mutagenic
+87130-20-9,CCOc1cc(ccc1OCC)NC(=O)OC(C)C,non-mutagenic
+80844-07-1,CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,non-mutagenic
+80844-07-1,CCOc1ccc(cc1)C(COC(=O)c1cccc(c1)Oc1ccccc1)(C)C,non-mutagenic
+149961-52-4,CON=C(c1ccccc1COc1cc(C)ccc1C)C(=O)NC,non-mutagenic
+149961-52-4,CO/N=C(\c1ccccc1CO)/C(=O)NC,non-mutagenic
+13708-85-5,[O-]P(=O)=O.[Na+].[Na+],non-mutagenic
+82657-04-3,O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1cccc(c1C)c1ccccc1,non-mutagenic
+82560-54-1,CNC(=O)Oc1cccc2c1OC(C2)(C)C,non-mutagenic
+82560-54-1,Oc1cccc2c1OC(C2)(C)C,non-mutagenic
+1563-66-2,CNC(=O)Oc1cccc2c1OC(C2O)(C)C,non-mutagenic
+122-39-4,c1ccc(cc1)Nc1ccccc1,non-mutagenic
+125401-92-5,COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],non-mutagenic
+125401-92-5,COc1cc(OC)[nH]c(=O)n1,non-mutagenic
+125401-92-5,COc1cc(=O)[nH]c(=O)[nH]1,non-mutagenic
+125401-92-5,COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)Oc1nc(OC)c(c(n1)OC)O,non-mutagenic
+125401-92-5,COc1nc(nc(c1)O)Oc1cccc(c1C(=O)[O-])O.[Na+],non-mutagenic
+125401-92-5,COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)O,non-mutagenic
+125401-92-5,COc1cc(O)nc(n1)Oc1cccc(c1C(=O)[O-])Oc1nc(OC)cc(n1)OC.[Na+],non-mutagenic
+177406-68-7,Fc1ccc2c(c1)sc(n2)c1nc2c(s1)cc(cc2)F,mutagenic
+99129-21-2,Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)CC(SCC)C)\CC,mutagenic
+99129-21-2,CCC(=N)C1=C(O)CC(CC1=O)CC(S(=O)(=O)CC)C,non-mutagenic
+99129-21-2,Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)(O)CC(S(=O)(=O)CC)C)\CC,non-mutagenic
+99129-21-2,Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)CC(S(=O)(=O)CC)C)\CC,mutagenic
+99129-21-2,CCc1oc2c(n1)C(=O)CC(C2)CC(S(=O)(=O)CC)C,non-mutagenic
+97780-06-8,CCOc1nc(NC(=O)N)nc(n1)NC,non-mutagenic
+97780-06-8,CCOc1nc(NC)nc(n1)N,non-mutagenic
+97780-06-8,CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O,non-mutagenic
+97780-06-8,CNc1nc(nc(n1)O)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,non-mutagenic
+97780-06-8,COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(N)nc(n1)O,non-mutagenic
+97780-06-8,CCOc1nc(nc(n1)N)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O,non-mutagenic
+97780-06-8,OC(=O)c1ccccc1S(=O)(=O)N,non-mutagenic
+97780-06-8,CCOc1nc(N)nc(n1)N,non-mutagenic
+13194-48-4,CCCSP(=O)(SCCC)OCC,non-mutagenic
+3347-22-6,N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,non-mutagenic
+1861-32-1,COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,non-mutagenic
+1861-32-1,OC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O,non-mutagenic
+1861-32-1,COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O,non-mutagenic
+98243-83-5,COC(=O)[C@H](N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,non-mutagenic
+736994-63-1,N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,non-mutagenic
+736994-63-1,CNC(=O)c1cc(cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C)C(=O)O,non-mutagenic
+736994-63-1,Brc1nn(c(c1)c1nc(=O)c2c([nH]1)c(C)cc(c2)C(=O)O)c1ncccc1Cl,non-mutagenic
+736994-63-1,CNC(=O)C1=NN=C([CH]1)Br,non-mutagenic
+736994-63-1,N#Cc1cc(C)c2c(c1)c(=O)n1c(n2)c(Cl)ccc1,non-mutagenic
+106-24-1,OCC=C(CCC=C(C)C)C,non-mutagenic
+500008-45-7,CNC(=O)c1cc(Cl)cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C,non-mutagenic
+500008-45-7,Clc1cc(C)c2c(c1)c(=O)n(c(n2)c1cc(nn1c1ncccc1Cl)Br)C,non-mutagenic
+500008-45-7,Clc1cc(C)c2c(c1)c(=O)n(c(n2)C1=NN=C([CH]1)Br)C,non-mutagenic
+500008-45-7,Clc1cc(C)c2c(c1)c(=O)n1c(n2)c(Cl)ccc1,non-mutagenic
+55285-14-8,CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,non-mutagenic
+1698-60-8,Nc1cnn(c(=O)c1Cl)c1ccccc1,mutagenic
+1698-60-8,Nc1cn[nH]c(=O)c1Cl,non-mutagenic
+1698-60-8,Cn1ncc(c(c1=O)Cl)N,non-mutagenic
+143807-66-3,Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,non-mutagenic
+143807-66-3,Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)C(O)CCO2,non-mutagenic
+143807-66-3,O=C1CCc2c(O1)ccc(c2C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,non-mutagenic
+143807-66-3,Cc1cc(cc(c1)C(=O)O)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)C(O)CCO2,non-mutagenic
+999-81-5,ClCC[N+](C)(C)C.[Cl-],non-mutagenic
+400882-07-7,COCCOC(=O)C(C(=O)c1ccccc1C(F)(F)F)(c1ccc(cc1)C(C)(C)C)C#N,non-mutagenic
+400882-07-7,OC(=O)c1ccccc1C(F)(F)F,non-mutagenic
+400882-07-7,NC(=O)c1ccccc1C(F)(F)F,mutagenic
+128639-02-1,CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,non-mutagenic
+128639-02-1,OC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,non-mutagenic
+128639-02-1,Fc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)C(=O)O,non-mutagenic
+128639-02-1,OC(=O)CCc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,non-mutagenic
+128639-02-1,OC(=O)/C=C/c1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,non-mutagenic
+128639-02-1,OC(=O)C(Cc1cc(c(cc1Cl)F)n1ncn(c1=O)C(F)F)Cl,non-mutagenic
+128639-02-1,OC(=O)C(S(=O)(=O)O)Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,non-mutagenic
+128639-02-1,FC(n1c(C)n[nH]c1=O)F,non-mutagenic
+128639-02-1,OCc1nn(c(=O)n1C(F)F)c1cc(C(=O)O)c(cc1F)Cl,non-mutagenic
+128639-02-1,COc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,non-mutagenic
+128639-02-1,OC(=O)c1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C(=O)O,non-mutagenic
+330-54-1,O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,non-mutagenic
+330-54-1,CN(C(=O)Nc1ccc(cc1)Cl)C,non-mutagenic
+330-54-1,Clc1cccc(c1)NC(=O)N(C)C,non-mutagenic
+330-54-1,CN(C(=O)Nc1cc(Cl)cc(c1)Cl)C,non-mutagenic
+101205-02-1,CCO/N=C(/C1=C(O)CC(CC1=O)C1CCCSC1)\CCC,non-mutagenic
+101205-02-1,CCO/N=C(/C1=C(O)CC(CC1=O)(O)C1CCCS(=O)C1)\CCC,non-mutagenic
+101205-02-1,CCO/N=C(/C1=C(O)CC(CC1=O)C1CCCS(=O)C1)\CCC,non-mutagenic
+101205-02-1,OC(=O)CC(C1CCCS(=O)(=O)C1)CC(=O)O,non-mutagenic
+101205-02-1,OC(=O)CC(C1CCCS(=O)C1)CC(=O)O,non-mutagenic
+26225-79-6,CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C,non-mutagenic
+26225-79-6,OC(=O)C(c1cc(ccc1O)OS(=O)(=O)C)(C)C,non-mutagenic
+2921-88-2,CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,non-mutagenic
+2921-88-2,Clc1[nH]c(=O)c(cc1Cl)Cl,non-mutagenic
+10605-21-7,COC(=O)Nc1nc2c([nH]1)cccc2,mutagenic
+10605-21-7,Nc1cc2nc3ccccc3nc2cc1N,mutagenic
+10605-21-7,COC(=O)Nc1nc2c([nH]1)cc(cc2)O,non-mutagenic
+120928-09-8,CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,non-mutagenic
+120928-09-8,CC(c1ccc(cc1)C(C)(C)C)O,non-mutagenic
+120928-09-8,O=c1nc[nH]c2c1cccc2,non-mutagenic
+63-25-2,CNC(=O)Oc1cccc2c1cccc2,non-mutagenic
+134098-61-6,Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,non-mutagenic
+533-74-4,CN1CN(C)CSC1=S,non-mutagenic
+533-74-4,CN=C=S,non-mutagenic
+79241-46-6,CCCCOC(=O)[C@H](Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,non-mutagenic
+79241-46-6,O=c1ccc(c[nH]1)C(F)(F)F,mutagenic
+61-82-5,Nc1ncn[nH]1,mutagenic
+131341-86-1,N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,non-mutagenic
+131341-86-1,OC(=O)c1cccc2c1OC(O2)(F)F,non-mutagenic
+131341-86-1,N#CC1=C(C(=O)NC1=O)c1cccc2c1OC(O2)(F)F,non-mutagenic
+131341-86-1,NC(=O)C(c1cccc2c1OC(O2)(F)F)O,non-mutagenic
+131341-86-1,N#CC1C(=O)NC(=O)C1c1cccc2c1OC(O2)(F)F,non-mutagenic
+131341-86-1,N#CC1(OC1(C(=O)N)c1cccc2c1OC(O2)(F)F)C(=O)O,non-mutagenic
+90-43-7,Oc1ccccc1c1ccccc1,mutagenic
+77-06-5,OC(=O)C1C2C3(C4C51CC(=C)C(C5)(O)CC4)C=CC(C2(C)C(=O)O3)O,non-mutagenic
+7440-50-8,ClOCl.[Cu+2],mutagenic
+7440-50-8,[O-]S(=O)(=O)[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-],mutagenic
+7440-50-8,[Cu].[Cu].O,non-mutagenic
+7440-50-8,[O-]S(=O)(=O)[O-].[Cu+2].O.O.O.O.O,non-mutagenic
+7440-50-8,[O-]c1cccc2c1nccc2.[O-]c1cccc2c1nccc2.[Cu+2],mutagenic
+7440-50-8,[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Cu+2].[Cu+2].[Cu+2].[OH-].[OH-],non-mutagenic
+7440-50-8,Cl[Cu]Cl,non-mutagenic
+101463-69-8,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,non-mutagenic
+101463-69-8,NC(=O)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,non-mutagenic
+101463-69-8,Clc1cc(ccc1Oc1ccc(c(c1)F)N)C(F)(F)F,mutagenic
+2164-17-2,O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,non-mutagenic
+2164-17-2,CNC(=O)Nc1cccc(c1)C(F)(F)F,non-mutagenic
+62-73-7,COP(=O)(OC=C(Cl)Cl)OC,mutagenic
+62-73-7,[O-]P(=O)(OC)O,non-mutagenic
+119446-68-3,CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,non-mutagenic
+119446-68-3,Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)O,non-mutagenic
+119446-68-3,c1ncn[nH]1,non-mutagenic
+119446-68-3,Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)Cn1cncn1,non-mutagenic
+119446-68-3,Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(Cn1cncn1)O,non-mutagenic
+60-51-5,CNC(=O)CSP(=S)(OC)OC,mutagenic
+60-51-5,CNC(=O)CSP(=O)(OC)OC,mutagenic
+83121-18-0,O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,non-mutagenic
+83121-18-0,Fc1c(N)cc(c(c1Cl)F)Cl,non-mutagenic
+83121-18-0,NC(=O)Nc1cc(Cl)c(c(c1F)Cl)F,non-mutagenic
+77182-82-2,[O-]C(=O)C(CCP(=O)(O)C)N.[NH4+],non-mutagenic
+77182-82-2,CC(=O)NC(C(=O)O)CCP(=O)(O)C,non-mutagenic
+77182-82-2,OC(=O)CCP(=O)(O)C,non-mutagenic
+77182-82-2,OC(=O)CP(=O)(O)C,non-mutagenic
+100784-20-1,COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)c1n(C)nc(c1C(=O)OC)Cl,non-mutagenic
+100784-20-1,OC(=O)c1c(Cl)nn(c1S(=O)(=O)N)C,non-mutagenic
+100784-20-1,COc1cc(OC)nc(n1)Cc1n(C)nc(c1C(=O)O)Cl,non-mutagenic
+112281-77-3,Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,non-mutagenic
+112281-77-3,OC(=O)C(c1ccc(cc1Cl)Cl)Cn1cncn1,non-mutagenic
+112281-77-3,OC(=O)Cn1cncn1,non-mutagenic
+112281-77-3,Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(=O)O)(F)F,non-mutagenic
+239110-15-7,Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,mutagenic
+239110-15-7,NC(=O)c1c(Cl)cccc1Cl,non-mutagenic
+239110-15-7,OC(=O)c1ncc(cc1Cl)C(F)(F)F,non-mutagenic
+239110-15-7,NC(=O)c1c(Cl)ccc(c1Cl)O,non-mutagenic
+239110-15-7,CS(=O)c1cc(cnc1C(=O)O)C(F)(F)F,non-mutagenic
+239110-15-7,OC(=O)c1ccc(cc1S(=O)(=O)O)C(F)(F)F,non-mutagenic
+239110-15-7,Oc1ncc(cc1S(=O)(=O)C)C(F)(F)F,non-mutagenic
+335104-84-2,O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,non-mutagenic
+335104-84-2,OC(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,non-mutagenic
+335104-84-2,O=C1C(O)CC(C(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C)O,non-mutagenic
+335104-84-2,OCc1c(Cl)c(ccc1S(=O)(=O)C)C(=O)O,non-mutagenic
+335104-84-2,O=C1CCCc2c1c(=O)c1c(o2)c(COCC(F)(F)F)c(cc1)S(=O)(=O)C,non-mutagenic
+907204-31-3,Cn1nc(c(c1)C(=O)Nc1ccccc1c1cc(F)c(c(c1)F)F)C(F)F,non-mutagenic
+907204-31-3,Cn1nc(c(c1)C(=O)O)C(F)F,non-mutagenic
+907204-31-3,FC(C1=C(C=N[N]1)C(=O)O)F,non-mutagenic
+907204-31-3,OC[C@H]1O[C@@H](On2nc(c(c2)C(=O)Nc2ccccc2c2cc(F)c(c(c2)F)F)C(F)F)[C@@H]([C@H]([C@@H]1O)O)O,non-mutagenic
+79277-27-3,COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,non-mutagenic
+79277-27-3,COc1nc(C)nc(n1)N,non-mutagenic
+79277-27-3,OC(=O)c1sccc1S(=O)(=O)N,non-mutagenic
+79277-27-3,COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)O,non-mutagenic
+79277-27-3,NC(=O)Nc1nc(C)nc(n1)C(=O)C,non-mutagenic
+79277-27-3,O=C1NS(=O)(=O)c2c1scc2,non-mutagenic
+79277-27-3,Cc1nc(nc(n1)O)NC(=O)NS(=O)(=O)c1ccsc1C(=O)O,non-mutagenic
+79277-27-3,COC(=O)c1sccc1S(=O)(=O)N,non-mutagenic
+153719-23-4,[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,non-mutagenic
+153719-23-4,[O-][N+](=O)NC(=NC)NCc1cnc(s1)Cl,non-mutagenic
+153719-23-4,CN1COCN(C1=N)Cc1cnc(s1)Cl,non-mutagenic
+10605-21-7,Nc1nc2c([nH]1)cccc2,non-mutagenic
+133-07-3,ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,mutagenic
+145701-23-1,COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,non-mutagenic
+145701-23-1,Fc1cccc(c1NS(=O)(=O)c1nn2c(n1)c(F)cnc2O)F,non-mutagenic
+145701-23-1,OC(=O)c1n[nH]c(n1)S(=O)(=O)N,non-mutagenic
+145701-23-1,NS(=O)(=O)c1ncn[nH]1,non-mutagenic
+82560-54-1,Oc1cccc2c1OC(C2O)(C)C,non-mutagenic
+116255-48-2,Clc1ccc(c(c1)Cl)C1(C=CCO1)Cn1cncn1,non-mutagenic
+131860-33-8,N#Cc1ccccc1Oc1ncnc(c1)Oc1ccccc1C(=O)O,non-mutagenic
+98243-83-5,COC(=O)[C@H](N(c1c(C)cccc1C)C(=O)CC(=O)O)C,non-mutagenic
+98243-83-5,COC(=O)C(N(c1c(C)cccc1C(=O)O)C(=O)CC(=O)O)C,non-mutagenic
+98243-83-5,OC(=O)CC(=O)N(c1c(C)cccc1C(=O)O)C(C(=O)O)C,non-mutagenic
+69327-76-0,CC(N1C(=O)SCN(C1=O)c1ccccc1)C,non-mutagenic
+69327-76-0,CC(N(C(=O)NC(C)(C)C)C(=O)Nc1ccccc1)C,non-mutagenic
+69327-76-0,CC(NC(=O)Nc1ccccc1)C,non-mutagenic
+69327-76-0,CC(N(C(=S)NC(C)(C)C)C(=O)Nc1ccccc1)C,non-mutagenic
+128639-02-1,OCc1nn(c(=O)n1C(F)F)c1cc(CCC(=O)O)c(cc1F)Cl,non-mutagenic
+99129-21-2,CCS(=O)C(CC(CC(=O)O)CC(=O)O)C,non-mutagenic
+99129-21-2,CCS(=O)(=O)C(CC(CC(=O)O)CC(=O)O)C,non-mutagenic
+736994-63-1,Brc1nn(c(c1)C(=O)N)c1ncccc1Cl,non-mutagenic
+122008-85-9,C[C@H](C(=O)O)Oc1ccc(cc1)Oc1ccc(cc1F)C(=O)O,non-mutagenic
+35554-44-0,C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,non-mutagenic
+81335-37-7,CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,non-mutagenic
+138261-41-3,[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,non-mutagenic
+125225-28-7,CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C,non-mutagenic
+143390-89-0,CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,non-mutagenic
+143390-89-0,CO/N=C(\c1ccccc1COc1ccccc1CO)/C(=O)O,non-mutagenic
+143390-89-0,CO/N=C(\c1ccccc1COc1ccc(cc1C)O)/C(=O)O,non-mutagenic
+143390-89-0,CO/N=C(\c1ccccc1COc1cc(O)ccc1C)/C(=O)O,non-mutagenic
+,CC(OC(=O)NC(C(=O)NC(c1ccc(cc1)C)C)C(C)C)C,non-mutagenic
+82558-50-7,CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,non-mutagenic
+,Cc1ccc(cc1)C(N)C,non-mutagenic
+138261-41-3,[O-][N+](=O)NC1=NCC(N1Cc1ccc(nc1)Cl)O,non-mutagenic
+138261-41-3,[O-][N+](=O)NC1=NC(CN1Cc1ccc(nc1)Cl)O,non-mutagenic
+138261-41-3,[O-][N+](=O)Nc1nccn1Cc1ccc(nc1)Cl,non-mutagenic
+138261-41-3,O=N/N=C/1\NCCN1Cc1ccc(nc1)Cl,non-mutagenic
+82558-50-7,CCc1noc(c1)NC(=O)c1c(OC)cccc1OC,non-mutagenic
+82558-50-7,COc1cccc(c1C(=O)N)OC,non-mutagenic
+2164-08-1,O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,non-mutagenic
+7720-78-7,[O-]S(=O)(=O)[O-].[Fe+2],non-mutagenic
+143390-89-0,CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)O,non-mutagenic
+881685-58-1,CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,non-mutagenic
+881685-58-1,Cn1nc(c(c1)C(=O)Nc1cccc2c1[C@@H]1CC[C@H]2[C@@H]1C(O)(C)C)C(F)F,non-mutagenic
+881685-58-1,Cn1nc(c(c1)C(=O)Nc1cccc2c1[C@H]1CC[C@@H]2[C@H]1C(O)(C)C)C(F)F,non-mutagenic
+121-75-5,CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,non-mutagenic
+133-32-4,OC(=O)CCCc1c[nH]c2c1cccc2,non-mutagenic
+108-62-3,CC1OC(C)OC(OC(O1)C)C,non-mutagenic
+3060-89-7,CON(C(=O)Nc1ccc(cc1)Br)C,non-mutagenic
+137641-05-5,Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,non-mutagenic
+34123-59-6,O=C(N(C)C)Nc1ccc(cc1)C(C)C,mutagenic
+1918-02-1,OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,non-mutagenic
+95737-68-1,CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,non-mutagenic
+52888-80-9,CCCN(C(=O)SCc1ccccc1)CCC,non-mutagenic
+688046-61-9,COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,non-mutagenic
+688046-61-9,[CH2]OC1C(=C(O)C=C([C]1C(=O)c1c(OC)ncc(c1C)Cl)C)OC,non-mutagenic
+96489-71-3,O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,non-mutagenic
+96489-71-3,OC(=O)C(c1ccc(cc1)CSc1cnn(c(=O)c1Cl)C(C)(C)C)(C)C,non-mutagenic
+131-72-6,CCCCCCC(c1cc(cc(c1OC(=O)C=CC)[N+](=O)[O-])[N+](=O)[O-])C,non-mutagenic
+24307-26-4,C[N+]1(C)CCCCC1.[Cl-],non-mutagenic
+24307-26-4,OC1CC[N+](CC1)(C)C.[Cl-],non-mutagenic
+23135-22-0,CNC(=O)O/N=C(/C(=O)N(C)C)\SC,non-mutagenic
+23135-22-0,CN(C(=O)C#N)C,non-mutagenic
+129630-19-9,CCOC(=O)COc1cc(c(cc1Cl)F)c1nn(c(c1Cl)OC(F)F)C,non-mutagenic
+16752-77-5,CNC(=O)ON=C(SC)C,non-mutagenic
+220899-03-6,COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,non-mutagenic
+127277-53-6,CCC(=C1C(=O)CC(CC1=O)C(=O)O)[O-].CCC(=C1C(=O)CC(CC1=O)C(=O)O)[O-].[Ca+2],non-mutagenic
+189278-12-4,CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,non-mutagenic
+189278-12-4,CCCn1c(OCCC)nc2c(c1=O)cccc2,non-mutagenic
+53112-28-0,Cc1cc(C)nc(n1)Nc1ccccc1,non-mutagenic
+53112-28-0,Cc1cc(C)nc(n1)N,non-mutagenic
+19666-30-9,CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,mutagenic
+2032-65-7,CNC(=O)Oc1cc(C)c(c(c1)C)SC,non-mutagenic
+8003-34-7,C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C.C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C(=O)OC)C,non-mutagenic
+41394-05-2,Cc1nnc(c(=O)n1N)c1ccccc1,non-mutagenic
+41394-05-2,Cc1n[n+]([O-])c(c(=O)n1N)c1ccccc1,mutagenic
+70630-17-0,COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,non-mutagenic
+374726-62-2,C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,non-mutagenic
+374726-62-2,C#CCOC(c1ccc(cc1)Cl)C(=O)NCCC(=O)O,non-mutagenic
+103055-07-8,O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,non-mutagenic
+103055-07-8,FC(C(Oc1cc(Cl)c(cc1Cl)N)(F)F)C(F)(F)F,non-mutagenic
+139528-85-1,COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,non-mutagenic
+139528-85-1,NC1=NN=C([N]1)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,non-mutagenic
+139528-85-1,COc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,non-mutagenic
+139528-85-1,Oc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,non-mutagenic
+139968-49-3,N#Cc1ccc(cc1)CC(=NNC(=O)Nc1ccc(cc1)OC(F)(F)F)c1cccc(c1)C(F)(F)F,non-mutagenic
+139968-49-3,N#Cc1ccc(cc1)C1(O)N(C(=O)NN=C1c1cccc(c1)C(F)(F)F)c1ccc(cc1)OC(F)(F)C,non-mutagenic
+139968-49-3,OC(=O)c1cccc(c1)C(F)(F)F,non-mutagenic
+139968-49-3,N#Cc1ccc(cc1)CC(=O)c1cccc(c1)C(F)(F)F,non-mutagenic
+139968-49-3,N#Cc1ccc(cc1)C(=O)O,non-mutagenic
+422556-08-9,COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,non-mutagenic
+422556-08-9,COc1nc2nc(nn2c(c1Cl)O)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,non-mutagenic
+422556-08-9,COc1nccc(c1S(=O)(=O)O)C(F)(F)F,non-mutagenic
+422556-08-9,COc1nccc(c1S(=O)(=O)N)C(F)(F)F,non-mutagenic
+178928-70-6,Clc1ccccc1CC(C1(Cl)CC1)(Cn1[nH]cnc1=S)O,non-mutagenic
+178928-70-6,Clc1ccccc1CC(C1(Cl)CC1)(Cn1nccc1S(=O)(=O)O)O,non-mutagenic
+178928-70-6,Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=O)O,non-mutagenic
+178928-70-6,Clc1ccccc1C(C(C1(Cl)CC1)(Cn1cncn1)O)O,non-mutagenic
+178928-70-6,CC(=O)OC(C(C1(Cl)CC1)(Cn1cncn1)O)c1ccccc1Cl,non-mutagenic
+178928-70-6,OCC(C1(Cl)CC1)(Cc1ccccc1Cl)O,non-mutagenic
+219714-96-2,COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,non-mutagenic
+219714-96-2,COc1cnc(n2c1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)O,non-mutagenic
+219714-96-2,FC(COc1cccc(c1S(=O)(=O)Nc1nnc([nH]1)C(=O)O)C(F)(F)F)F,non-mutagenic
+219714-96-2,FC(COc1cccc(c1S(=O)(=O)NC1=NN=C[N]1)C(F)(F)F)F,non-mutagenic
+55512-33-9,CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,non-mutagenic
+55512-33-9,Clc1nnc(c(c1)O)c1ccccc1,non-mutagenic
+55512-33-9,COc1cc(Cl)nnc1c1ccccc1,non-mutagenic
+94125-34-5,COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,non-mutagenic
+94125-34-5,NC(=N)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,non-mutagenic
+94125-34-5,FC(CCc1ccccc1S(=O)(=O)N)(F)F,non-mutagenic
+179101-81-6,ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1cccc(n1)C(F)(F)F)Cl,non-mutagenic
+179101-81-6,O=c1[nH]cc(cc1O)C(F)(F)F,mutagenic
+19044-88-3,CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,non-mutagenic
+91465-08-6,N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C(/C(F)(F)F)\Cl,non-mutagenic
+91465-08-6,Cl/C(=C\[C@H]1[C@H](C1(C)C)C(=O)O)/C(F)(F)F,non-mutagenic
+91465-08-6,Cl/C(=C\[C@@H]1[C@@H](C1(C)C)C(=O)O)/C(F)(F)F,non-mutagenic
+91465-08-6,NC(=O)C(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,non-mutagenic
+91465-08-6,N#CC(c1cccc(c1)Oc1ccccc1)O,non-mutagenic
+91465-08-6,OCc1cccc(c1)Oc1ccccc1,non-mutagenic
+91465-08-6,OC(=O)C(c1cccc(c1)Oc1ccccc1)O,non-mutagenic
+123312-89-0,CC1=NNC(=O)N(C1)N=Cc1cccnc1,non-mutagenic
+123312-89-0,CC1=NNC(=O)N(C1)N,non-mutagenic
+123312-89-0,O=Cc1cccnc1,non-mutagenic
+111479-05-1,O=C([C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCO/N=C(\C)/C,non-mutagenic
+25606-41-1,CCCOC(=O)NCCC[NH+](C)C.[Cl-],non-mutagenic
+21087-64-9,CSc1nnc(c(=O)n1N)C(C)(C)C,non-mutagenic
+21087-64-9,O=c1[nH]c(=O)[nH]nc1C(C)(C)C,non-mutagenic
+55219-65-3,NC(C(=O)O)Cc1ncn[nH]1,non-mutagenic
+67747-09-5,CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,non-mutagenic
+67747-09-5,CCCN(C(=O)N)CCOc1c(Cl)cc(cc1Cl)Cl,non-mutagenic
+67747-09-5,CCCN(C(=O)NC=O)CCOc1c(Cl)cc(cc1Cl)Cl,non-mutagenic
+23103-98-2,CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,non-mutagenic
+23103-98-2,CNc1nc(C)c(c(n1)O)C,non-mutagenic
+23103-98-2,CN(c1nc(C)c(c(n1)O)C)C,non-mutagenic
+29232-93-7,CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,mutagenic
+141112-29-0,O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,non-mutagenic
+141112-29-0,N#CC(C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)C(=O)C1CC1,non-mutagenic
+141112-29-0,OC(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F,non-mutagenic
+243973-20-8,CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,non-mutagenic
+243973-20-8,CCc1cc(C)cc(c1C1(O)C(=O)N2N(C1=O)CCOCC2)CC,non-mutagenic
+243973-20-8,CCc1cc(cc(c1c1c(O)n2n(c1=O)CCOCC2)CC)C(=O)O,non-mutagenic
+243973-20-8,CCc1cc(CO)cc(c1C1(O)C(=O)N2N(C1=O)CCOCC2)CC,non-mutagenic
+66063-05-6,Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,non-mutagenic
+66063-05-6,Clc1ccc(cc1)CNC1CCCC1,non-mutagenic
+2310-17-0,CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,non-mutagenic
+2310-17-0,Clc1ccc2c(c1)oc1-c(n2)cc(c(=O)c1)N,mutagenic
+494793-67-8,CC(CC(c1ccccc1NC(=O)c1c(C)nn(c1F)C)C)C,non-mutagenic
+494793-67-8,CC(c1ccccc1NC(=O)c1c(C)nn(c1F)C)CC(O)(C)C,non-mutagenic
+494793-67-8,O=C(c1c(C)nn(c1F)C)Nc1ccccc1C(=O)C,non-mutagenic
+42874-03-3,CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,mutagenic
+76738-62-0,OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,non-mutagenic
+76738-62-0,OC(C(=O)O)Cn1cncn1,non-mutagenic
+213464-77-8,COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,non-mutagenic
+213464-77-8,O=C(c1ccccc1NS(=O)(=O)O)N(C)C,non-mutagenic
+213464-77-8,COc1nc(NC(=O)N)nc(c1)OC,non-mutagenic
+213464-77-8,COc1nc(NC(=O)NOS(=O)Nc2ccccc2C(=O)N(C)C)nc(c1)O,non-mutagenic
+732-11-6,COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,mutagenic
+,[O-]P([O-])[O-].[K+].[K+].[K+],non-mutagenic
+39148-24-8,[O-][P+](=O)OCC.[O-][P+](=O)OCC.[O-][P+](=O)OCC.[Al+3],non-mutagenic
+39148-24-8,OP(O)O,non-mutagenic
+301-12-2,CCS(=O)CCSP(=O)(OC)OC,mutagenic
+88671-89-0,CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,non-mutagenic
+88671-89-0,N#CC(c1ccc(cc1)Cl)(Cn1cncn1)CC(=O)O,non-mutagenic
+67129-08-2,ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,non-mutagenic
+67129-08-2,NC(=O)C(=O)N(c1c(C)cccc1C)Cn1cccn1,non-mutagenic
+67129-08-2,O=C(N(c1c(C)cccc1C)Cn1cccn1)CS(=O)(=O)O,non-mutagenic
+67129-08-2,[Na]OS(=O)(=O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1,non-mutagenic
+67129-08-2,O=S(CC(=O)N(c1c(C)cccc1C)Cn1cccn1)CC(=O)O,non-mutagenic
+67129-08-2,CS(=O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1,non-mutagenic
+67129-08-2,OC(=O)C(=O)N(c1c(C)cccc1C(=O)O)Cn1cccn1,non-mutagenic
+67129-08-2,O=S(CC(C(=O)O)O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1,non-mutagenic
+66246-88-6,CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1,non-mutagenic
+125116-23-6,OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,non-mutagenic
+104206-82-8,O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,mutagenic
+104206-82-8,O=N(=O)c1cc(ccc1C(=O)O)S(=O)(=O)C,non-mutagenic
+104206-82-8,OC(=O)c1ccc(cc1N)S(=O)(=O)C,non-mutagenic
+137-42-8,[S-]C(=S)NC.[Na+],mutagenic
+137-42-8,CN=C=O,non-mutagenic
+15299-99-7,CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,non-mutagenic
+15299-99-7,OC(=O)C(Oc1cccc2c1cccc2)C,non-mutagenic
+,CC1=CC[C@@H](CC1)C(=C)C,non-mutagenic
+15299-99-7,O=C1C=C(O)c2c(C1=O)cccc2,non-mutagenic
+34123-59-6,CNC(=O)Nc1ccc(cc1)C(C)C,non-mutagenic
+74223-64-6,COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,non-mutagenic
+74223-64-6,COC(=O)c1ccccc1S(=O)(=O)NC(=O)N,non-mutagenic
+74223-64-6,COC(=O)c1ccccc1S(=O)(=O)N,non-mutagenic
+111991-09-4,COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,non-mutagenic
+111991-09-4,CN(C(=O)c1cccnc1S(=O)(=O)N)C,non-mutagenic
+111991-09-4,NC(=N)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,non-mutagenic
+111991-09-4,O=C(NS(=O)(=O)c1ncccc1C(=O)N(C)C)NC(=O)N,non-mutagenic
+111991-09-4,CNC(=O)c1cccnc1S(=O)(=O)N,non-mutagenic
+111991-09-4,COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,non-mutagenic
+70630-17-0,COCC(=O)N(c1c(C)cccc1C(=O)O)C(C(=O)O)C,non-mutagenic
+70630-17-0,COCC(=O)N(c1c(C)cccc1C)C(C(=O)O)C,non-mutagenic
+70630-17-0,COCC(=O)Nc1c(C)cccc1C,non-mutagenic
+5915-41-3,CCNc1nc(Cl)nc(n1)NC(C)(C)C,non-mutagenic
+5915-41-3,Nc1nc(nc(n1)O)NC(C)(C)C,non-mutagenic
+5915-41-3,CCNc1nc(O)nc(n1)NC(C)(C)C,non-mutagenic
+5915-41-3,Nc1nc(N)nc(n1)Cl,non-mutagenic
+5915-41-3,Nc1nc(nc(n1)Cl)NC(C)(C)C,non-mutagenic
+5915-41-3,Oc1nc2NC(C(n2c(=O)n1)O)(C)C,non-mutagenic
+5915-41-3,CC(Nc1nc(O)nc(n1)O)(C)C,non-mutagenic
+5915-41-3,Cn1c(O)nc(nc1=O)NC(C)(C)C,non-mutagenic
+121-75-5,CCOC(=O)CC(C(=O)O)SP(=S)(OC)OC,non-mutagenic
+121-75-5,COP(=S)(SC(C(=O)O)CC(=O)O)OC,non-mutagenic
+121-75-5,CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)O,non-mutagenic
+70630-17-0,Cc1cccc(c1N)C,non-mutagenic
+3060-89-7,CNC(=O)Nc1ccc(cc1)Br,non-mutagenic
+3060-89-7,NC(=O)Nc1ccc(cc1)Br,non-mutagenic
+3060-89-7,CONC(=O)Nc1ccc(cc1)Br,non-mutagenic
+15299-99-7,Oc1cccc2c1cccc2,non-mutagenic
+213464-77-8,COc1cc(O)nc(n1)NC(=O)N,non-mutagenic
+34123-59-6,OCC(c1ccc(cc1)NC(=O)N(C)C)C,non-mutagenic
+34123-59-6,O=C(N(C)C)Nc1ccc(cc1)C(O)(C)C,non-mutagenic
+34123-59-6,CC(c1ccc(cc1)NC(=O)N)C,non-mutagenic
+34123-59-6,CC(c1ccc(cc1)NC(=O)N(C)C)C(=O)O,non-mutagenic
+16672-87-0,ClCCP(=O)(O)O,non-mutagenic
+16672-87-0,OCCP(=O)(O)O,non-mutagenic
+21293-29-8,OC(=O)/C=C(\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C,non-mutagenic
+7681-52-9,[O-]Cl.[Na+],mutagenic
+2699-79-8,FS(=O)(=O)F,non-mutagenic
+99105-77-8,O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,mutagenic
+99105-77-8,OC(=O)c1ccc(cc1Cl)S(=O)(=O)C,non-mutagenic
+141776-32-1,COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,non-mutagenic
+141776-32-1,CCS(=O)(=O)c1nc2n(c1S(=O)(=O)NC(=O)NC(=N)N)cccc2,non-mutagenic
+141776-32-1,CCS(=O)(=O)c1nc2n(c1S(=O)(=O)NC(=O)NC(=O)N)cccc2,non-mutagenic
+107534-96-3,Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,non-mutagenic
+119168-77-3,CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,non-mutagenic
+119168-77-3,CCc1nn(c(c1Cl)C(=O)Nc1ccc(cc1)C(C(=O)O)(C)C)C,non-mutagenic
+119168-77-3,CCc1nn(c(c1Cl)C(=O)N)C,non-mutagenic
+148-79-8,c1scc(n1)c1nc2c([nH]1)cccc2,non-mutagenic
+89-83-8,Cc1ccc(c(c1)O)C(C)C,non-mutagenic
+57018-04-9,COP(=S)(Oc1c(Cl)cc(cc1Cl)C)OC,non-mutagenic
+210631-68-8,Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1c[nH]n(c1=O)C,mutagenic
+210631-68-8,OC(=O)c1ccc(c(c1C)C1=NOCC1)S(=O)(=O)C,non-mutagenic
+72459-58-6,Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,non-mutagenic
+101200-48-0,COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,non-mutagenic
+52-68-6,COP(=O)(C(C(Cl)(Cl)Cl)O)OC,non-mutagenic
+55335-06-3,OC(=O)COc1nc(Cl)c(cc1Cl)Cl,non-mutagenic
+55335-06-3,CCCCOCCOC(=O)COc1nc(Cl)c(cc1Cl)Cl,non-mutagenic
+99387-89-0,CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1,non-mutagenic
+95266-40-3,CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1,non-mutagenic
+95266-40-3,OC(=O)C(CC(=O)O)CC(=O)O,non-mutagenic
+95266-40-3,O=C(/C=C(/C1CC1)\O)CC(C(=O)O)CC(=O)O,non-mutagenic
+95266-40-3,O=C(c1c(O)cc(cc1O)C(=O)O)C1CC1,non-mutagenic
+131983-72-7,OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C,non-mutagenic
+131983-72-7,O[C@@H](C1/C(=C/c2ccc(cc2)Cl)/[C@@H](CC1(C)C)O)Cn1cncn1,non-mutagenic
+131983-72-7,OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,non-mutagenic
+283159-90-0,COC(=O)CC(c1ccc(cc1)Cl)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C,non-mutagenic
+283159-90-0,OC(=O)CC(c1ccc(cc1)Cl)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C,non-mutagenic
+1582-09-8,CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,non-mutagenic
+130561-48-7,COCCOc1cccc2c1c(=O)c(nn2c1ccc(cc1)Cl)C(=O)O,non-mutagenic
+130561-48-7,OCCOc1cccc2c1c(=O)c(nn2c1ccc(cc1)Cl)C(=O)O,non-mutagenic
+82097-50-5,ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,non-mutagenic
+82097-50-5,COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)O,non-mutagenic
+87820-88-0,CCONC(=C1C(=O)CC(CC1=O)c1c(C)cc(cc1C)C)CC,non-mutagenic
+122931-48-0,COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,non-mutagenic
+122931-48-0,CCS(=O)(=O)c1cccnc1S(=O)(=O)N,non-mutagenic
+122931-48-0,COc1cc(OC)nc(n1)N(c1ncccc1S(=O)(=O)CC)C(=O)N,non-mutagenic
+935545-74-7,CCO[C@H]1[C@@H](OC)[C@H](OC2C[C@@H]3[C@@H](C2)[C@@H]2C=C4C([C@@H]2CC3)CC(=O)O[C@@H](CC)CCC[C@@H]([C@H](C4=O)C)O[C@H]2CC[C@@H]([C@H](O2)C)N(C)C)O[C@H]([C@@H]1OC)C,non-mutagenic
+935545-74-7,CCO[C@H]1[C@@H](OC)[C@H](O[C@@H]2C[C@@H]3[C@@H](C2)[C@@H]2C=C4[C@H]([C@@H]2CC3)CC(=O)O[C@@H](CC)CCC[C@@H]([C@H](C4=O)C)OC2CC[C@@H]([C@H](O2)C)NC)O[C@H]([C@@H]1OC)C,non-mutagenic
+935545-74-7,O=CN[C@H]1CC[C@@H](O[C@@H]1C)OC1CCC[C@H](CC)OC(=O)C[C@@H]2C(=C[C@@H]3[C@H]2CC[C@H]2[C@H]3C[C@@H](C2)OC2O[C@@H](C)[C@@H]([C@H]([C@H]2OC)OCC)OC)C(=O)[C@@H]1C,non-mutagenic
+935545-74-7,O=CN[C@H]1CC[C@@H](O[C@@H]1C)OC1CCC[C@H](CC)OC(=O)C[C@@H]2C(=C[C@@H]3[C@H]2C=C([C@H]2[C@H]3C[C@@H](C2)OC2O[C@@H](C)[C@@H]([C@H]([C@H]2OC)OCC)OC)C)C(=O)[C@@H]1C,non-mutagenic
+2797-51-5,NC1=C(Cl)C(=O)c2c(C1=O)cccc2,non-mutagenic
+2303-17-5,CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,mutagenic
+2303-17-5,ClC(=C(Cl)Cl)CS(=O)(=O)O,non-mutagenic
+317815-83-1,COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,non-mutagenic
+317815-83-1,COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1c(C)scc1C(=O)O,non-mutagenic
+317815-83-1,COC(=O)c1csc(c1S(=O)(=O)N)C,non-mutagenic
+317815-83-1,COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc([nH]c1=O)OC)C,non-mutagenic
+64628-44-0,O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,non-mutagenic
+64628-44-0,FC(Oc1ccc(cc1)N)(F)F,non-mutagenic
+131807-57-3,O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,non-mutagenic
+100646-51-3,CCOC(=O)[C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,non-mutagenic
+119738-06-6,Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,non-mutagenic
+173159-57-4,O=CNc1ccc(c(c1)S(=O)(=O)NC(=O)Nc1nc(OC)cc(n1)OC)C(=O)N(C)C,non-mutagenic
+102851-06-9,N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,non-mutagenic
+102851-06-9,Nc1ccc(cc1Cl)C(F)(F)F,non-mutagenic
+102851-06-9,CC(C(C(=O)O)Nc1ccc(cc1Cl)C(F)(F)F)C,non-mutagenic
+102851-06-9,N#CC(C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F)c1cccc(c1)Oc1ccccc1,non-mutagenic
+67233-85-6,COc1ccc(cc1[O-])[N+](=O)[O-].[Na+],non-mutagenic
+824-39-5,[O-][N+](=O)c1ccccc1[O-].[Na+],non-mutagenic
+824-78-2,[O-]c1ccc(cc1)[N+](=O)[O-].[Na+],non-mutagenic
+148477-71-8,CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C,non-mutagenic
+731-27-1,OC[C@H]1O[C@@H](OCc2ccc(cc2)NS(=O)(=O)N(C)C)C[C@@H]([C@@H]([C@@H]1O)O)O,non-mutagenic
+731-27-1,Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,non-mutagenic
+731-27-1,OCc1ccc(cc1)NS(=O)(=O)N(C)C,non-mutagenic
+731-27-1,OCC1OC(Oc2cc(C)ccc2NS(=O)(=O)N(C)C)C(C(C1O)O)O,non-mutagenic
+731-27-1,Cc1ccc(c(c1)O)NS(=O)(=O)N(C)C,non-mutagenic
+283594-90-1,O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,non-mutagenic
+118134-30-8,CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,non-mutagenic
+118134-30-8,CCC[N+](CC1COC2(O1)CCC(CC2)C(C)(C)C)(CC)[O-],non-mutagenic
+126833-17-8,O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,non-mutagenic
+203313-25-1,CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,non-mutagenic
+203313-25-1,COC1CCC2(CC1)NC(=O)C(C2=O)(O)c1cc(C)ccc1C,non-mutagenic
+203313-25-1,OC1CCC2(CC1)NC(=O)C(C2=O)(O)c1cc(C)ccc1C,non-mutagenic
+203313-25-1,OC1CCC2(CC1)NC(=O)C(C2O)(O)c1cc(C)ccc1C,non-mutagenic
+203313-25-1,COC1CCC2(CC1)NC(=O)C(C2O)c1cc(C)ccc1C,non-mutagenic
+79622-59-6,Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,non-mutagenic
+79622-59-6,Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])O)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,mutagenic
+79622-59-6,Clc1cc(cnc1Nc1c(cc(c(c1N)Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,non-mutagenic
+161326-34-7,CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,non-mutagenic
+161326-34-7,O=C1NC(=O)N[C@@]1(C)c1ccccc1,non-mutagenic
+161326-34-7,O=C1N[C@@](C(=O)N1Nc1ccccc1)(C)c1ccccc1,non-mutagenic
+161326-34-7,CSC1=N[C@@](C(=O)N1)(C)c1ccccc1,non-mutagenic
+72490-01-8,CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,non-mutagenic
+22224-92-6,CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,non-mutagenic
+13356-08-6,CC(c1ccccc1)(C[Sn](O[Sn](CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)C,non-mutagenic
+122-14-5,COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,mutagenic
+67564-91-4,CC(Cc1ccc(cc1)C(C)(C)C)CN1C[C@H](C)O[C@@H](C1)C,non-mutagenic
+272451-65-7,O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)I)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F,non-mutagenic
+272451-65-7,O=C(c1ccccc1C(=O)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F)NC(CS(=O)(=O)C)(C)C,non-mutagenic
+272451-65-7,O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)O)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F,non-mutagenic
+158062-67-0,N#CCNC(=O)c1cnccc1C(F)(F)F,non-mutagenic
+158062-67-0,OC(=O)c1cnccc1C(F)(F)F,non-mutagenic
+158062-67-0,NC(=O)c1cnccc1C(F)(F)F,non-mutagenic
+158062-67-0,O=C(c1cnccc1C(F)(F)F)NCC(=O)O,non-mutagenic
+158062-67-0,O=C(c1cnccc1C(F)(F)F)NCC(=O)N,non-mutagenic
+158062-67-0,Oc1ncc(c(c1)C(F)(F)F)C(=O)O,non-mutagenic
+361377-29-9,CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,non-mutagenic
+361377-29-9,CO/N=C(\c1ccccc1Oc1ncnc(c1F)O)/C1=NOCCO1,non-mutagenic
+67306-00-7,CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,non-mutagenic
+67306-00-7,CC(C[N+]1([O-])CCCCC1)Cc1ccc(cc1)C(C)(C)C,non-mutagenic
+136426-54-5,Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,non-mutagenic
+136426-54-5,Clc1ccc(c(c1)Cl)n1c(=O)[nH]c2c(c1=O)cc(cc2)F,non-mutagenic
+103361-09-7,C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,non-mutagenic
+90717-03-6,Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,non-mutagenic
+90717-03-6,OC(=O)c1c(Cl)ccc2c1nc(O)c(c2)C,non-mutagenic
+90717-03-6,OC(=O)c1cnc2c(c1)ccc(c2C(=O)O)Cl,mutagenic
+946578-00-3,N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,non-mutagenic
+946578-00-3,NC(=O)N=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,non-mutagenic
+946578-00-3,CC(c1ccc(nc1)C(F)(F)F)O,non-mutagenic
+946578-00-3,CCc1ccc(nc1)C(F)(F)F,non-mutagenic
+946578-00-3,CC(S(=O)(=N)C)c1ccc(nc1)C(F)(F)F,non-mutagenic
+946578-00-3,CC(S(=O)(=O)C)c1ccc(nc1)C(F)(F)F,non-mutagenic
+61213-25-0,ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,non-mutagenic
+23422-53-9,CNC(=O)Oc1cccc(c1)N=CN(C)C.Cl,non-mutagenic
+3878-19-1,c1coc(c1)c1nc2c([nH]1)cccc2,non-mutagenic
+71283-80-2,CCOC(=O)[C@H](Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,non-mutagenic
+71283-80-2,CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,non-mutagenic
+81406-37-3,CCCCCCC(OC(=O)COc1nc(F)c(c(c1Cl)N)Cl)C,non-mutagenic
+10045-86-0,[O-]P(=O)([O-])[O-].[Fe+3],non-mutagenic
+874967-67-6,Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,non-mutagenic
+66332-96-5,CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,non-mutagenic
+658066-35-4,Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,non-mutagenic
+78587-05-0,C[C@@H]1N(C(=O)NC2CCCCC2)C(=O)S[C@H]1c1ccc(cc1)Cl,non-mutagenic
+78587-05-0,C[C@@H]1N(C(=O)N)C(=O)S[C@H]1c1ccc(cc1)Cl,non-mutagenic
+78587-05-0,O=C1CCCC(C1)NC(=O)N1C(=O)SC(C1C)c1ccc(cc1)Cl,non-mutagenic
+78587-05-0,O[C@H]1CCCC[C@@H]1NC(=O)N1C(=O)S[C@H]([C@@H]1C)c1ccc(cc1)Cl,non-mutagenic
+78587-05-0,O[C@@H]1CC[C@H](CC1)NC(=O)N1C(=O)S[C@@H]([C@H]1C)c1ccc(cc1)Cl,non-mutagenic
+78587-05-0,OC1CCCC(C1)NC(=O)N1C(=O)SC(C1C)c1ccc(cc1)Cl,non-mutagenic
+78587-05-0,C[C@@H]1NC(=O)S[C@H]1c1ccc(cc1)Cl,non-mutagenic
+78587-05-0,O[C@@H]1CC[C@@H](CC1)NC(=O)N1C(=O)S[C@H]([C@@H]1C)c1ccc(cc1)Cl,non-mutagenic
+78587-05-0,O=C1CCC(CC1)NC(=O)N1C(=O)S[C@@H]([C@H]1C)c1ccc(cc1)Cl,non-mutagenic
+114369-43-6,N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,non-mutagenic
+114369-43-6,Clc1ccc(cc1)[C@H]1OC(=O)[C@@](C1)(Cn1cncn1)c1ccccc1,non-mutagenic
+114369-43-6,Clc1ccc(cc1)[C@@H]1OC(=O)[C@@](C1)(Cn1cncn1)c1ccccc1,non-mutagenic
+144740-54-5,COc1nc(nc(c1)OC)[N-]C(=O)NS(=O)(=O)c1nc(ccc1C(=O)OC)C(F)(F)F.[Na+],non-mutagenic
+144740-54-5,COc1cc(OC)nc(n1)n1c(=O)[nH]c(=O)c2c1nc(cc2)C(F)(F)F,non-mutagenic
+144740-54-5,COc1cc(O)nc(n1)n1c(=O)[nH]c(=O)c2c1nc(cc2)C(F)(F)F,non-mutagenic
+144740-54-5,OC(=O)c1ccc(nc1S(=O)(=O)N)C(F)(F)F,non-mutagenic
+144740-54-5,COC(=O)c1ccc(nc1S(=O)(=O)N)C(F)(F)F,non-mutagenic
+112410-23-8,CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,non-mutagenic
+112410-23-8,Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc(cc1)C(=O)C,non-mutagenic
+112410-23-8,O=C(c1ccc(cc1)C(=O)O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,non-mutagenic
+112410-23-8,CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)CO,non-mutagenic
+112410-23-8,O=C(c1ccc(cc1)C(=O)C)NN(C(C)(C)C)C(=O)c1cc(cc(c1)C(=O)O)C(=O)O,non-mutagenic
+112410-23-8,OC(=O)Cc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,non-mutagenic
+112410-23-8,Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc(cc1)C(O)C,non-mutagenic
+112410-23-8,CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C=O,non-mutagenic
+79538-32-2,O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,non-mutagenic
+120068-37-3,N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,non-mutagenic
+120068-37-3,N#Cc1nn(c(c1SC(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,non-mutagenic
+120068-37-3,N#Cc1nn(c(c1S(=O)(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,non-mutagenic
+120068-37-3,N#Cc1nn(c(c1C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,non-mutagenic
+120068-37-3,N#Cc1nn(c(c1S(=O)(=O)O)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,non-mutagenic
+120068-37-3,OC(=O)c1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,non-mutagenic
+120068-37-3,NC(=O)c1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,non-mutagenic
+10004-44-1,Cc1cc(=O)[nH]o1,non-mutagenic
+55219-65-3,OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,non-mutagenic
+76674-21-0,Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,non-mutagenic
+473798-59-3,C=CCSC(=O)n1c(N)c(c(=O)n1C(C)C)c1ccccc1C,non-mutagenic
+473798-59-3,Cc1ccccc1c1c(N)[nH]n(c1=O)C(C)C,non-mutagenic
+95977-29-0,OC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,non-mutagenic
+95977-29-0,COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,non-mutagenic
+95977-29-0,O=c1[nH]cc(cc1Cl)C(F)(F)F,non-mutagenic
+95977-29-0,Cn1cc(cc(c1=O)Cl)C(F)(F)F,non-mutagenic
+126535-15-7,COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,non-mutagenic
+126535-15-7,Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,non-mutagenic
+126535-15-7,CNc1nc(OCC(F)(F)F)nc(n1)N,non-mutagenic
+126535-15-7,FC(COc1nc(N)nc(n1)N)(F)F,non-mutagenic
+126535-15-7,O=C1NS(=O)(=O)c2c1cccc2C,non-mutagenic
+1071-83-6,OC(=O)CNCP(=O)(O)O,non-mutagenic
+1071-83-6,NCP(=O)(O)O,non-mutagenic
+96525-23-4,CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,non-mutagenic
+96525-23-4,OC(=O)C(F)(F)F,non-mutagenic
+59669-26-0,CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,non-mutagenic
diff --git a/lib/download.rb b/lib/download.rb
index 2f6b4f1..99d8842 100644
--- a/lib/download.rb
+++ b/lib/download.rb
@@ -22,6 +22,7 @@ module OpenTox
end
warnings = []
name = endpoint.gsub(" ","_")+"-"+species.gsub(" ","_")
+ $logger.debug name
table = [["SID","SMILES",name]]
csv.each_slice(100) do |slice| # get SMILES in chunks, size limit is 100
cids = slice.collect{|s| s[2]}
@@ -45,7 +46,58 @@ module OpenTox
meta = {
:species => species,
:endpoint => endpoint,
- :source => aid_url,
+ :source => "https://pubchem.ncbi.nlm.nih.gov/bioassay/#{aid}",
+ :qmrf => qmrf,
+ :warnings => warnings
+ }
+ File.open(File.join(File.dirname(__FILE__),"..","data",name+".json"),"w+"){|f| f.puts meta.to_json}
+ end
+
+ def self.pubchem_regression aid: , species: , endpoint:, qmrf: nil
+ aid_url = File.join PUBCHEM_URI, "assay/aid/#{aid}"
+
+ # Get assay data in chunks
+ # Assay record retrieval is limited to 10000 SIDs
+ # https://pubchemdocs.ncbi.nlm.nih.gov/pug-rest-tutorial$_Toc458584435
+ list = JSON.parse(RestClientWrapper.get(File.join aid_url, "sids/JSON?list_return=listkey").to_s)["IdentifierList"]
+ listkey = list["ListKey"]
+ size = list["Size"]
+ start = 0
+ csv = []
+ unit = nil
+ while start < size
+ url = File.join aid_url, "CSV?sid=listkey&listkey=#{listkey}&listkey_start=#{start}&listkey_count=10000"
+ # get unit
+ unit ||= CSV.parse(RestClientWrapper.get(url).to_s).select{|r| r[0] == "RESULT_UNIT"}[0][8]
+ csv += CSV.parse(RestClientWrapper.get(url).to_s).select{|r| r[0].match /^\d/} # discard header rows
+ start += 10000
+ end
+ warnings = []
+ name = endpoint.gsub(" ","_")+"-"+species.gsub(" ","_")
+ $logger.debug name
+ table = [["SID","SMILES","-log10(#{name} [#{unit}])"]]
+ csv.each_slice(100) do |slice| # get SMILES in chunks, size limit is 100
+ cids = slice.collect{|s| s[2]}
+ pubchem_cids = []
+ JSON.parse(RestClientWrapper.get(File.join(PUBCHEM_URI,"compound/cid/#{cids.join(",")}/property/CanonicalSMILES/JSON")).to_s)["PropertyTable"]["Properties"].each do |prop|
+ i = cids.index(prop["CID"].to_s)
+ value = slice[i][8]
+ if value
+ value = -Math.log10(value.to_f)
+ table << [slice[i][1].to_s,prop["CanonicalSMILES"],value]
+ pubchem_cids << prop["CID"].to_s
+ else
+ warnings << "Ignoring CID #{prop["CID"]}/ SMILES #{prop["CanonicalSMILES"]}, because PubChem activity is '#{value}'."
+ end
+ end
+ (cids-pubchem_cids).each { |cid| warnings << "Could not retrieve SMILES for CID '#{cid}', all entries are ignored." }
+ end
+ File.open(File.join(File.dirname(__FILE__),"..","data",name+".csv"),"w+"){|f| f.puts table.collect{|row| row.join(",")}.join("\n")}
+ meta = {
+ :species => species,
+ :endpoint => endpoint,
+ :source => "https://pubchem.ncbi.nlm.nih.gov/bioassay/#{aid}",
+ :unit => unit,
:qmrf => qmrf,
:warnings => warnings
}
@@ -53,6 +105,7 @@ module OpenTox
end
def self.mutagenicity
+ $logger.debug "Mutagenicity"
# TODO add download/conversion programs to lazar dependencies
hansen_url = "http://doc.ml.tu-berlin.de/toxbenchmark/Mutagenicity_N6512.csv"
kazius_url = "http://cheminformatics.org/datasets/bursi/cas_4337.zip"
@@ -68,6 +121,7 @@ module OpenTox
# convert hansen
hansen = CSV.read File.join(parts,"hansen-original.csv")
hansen.shift
+
map = {"0" => "non-mutagenic","1" => "mutagenic"}
File.open(File.join(parts,"hansen.csv"),"w+") do |f|
f.puts "ID,SMILES,Mutagenicity"
@@ -122,12 +176,155 @@ module OpenTox
:source => [kazius_url,hansen_url,efsa_url].join(", "),
:qmrf => { "group": "QMRF 4.10. Mutagenicity", "name": "OECD 471 Bacterial Reverse Mutation Test"},
}
- File.open(File.join(File.dirname(__FILE__),"..","data","Mutagenicity-Salmonella_typhimurium.json"),"w+"){|f| f.puts meta.to_json}
+ File.open(File.join(DATA,"Mutagenicity-Salmonella_typhimurium.json"),"w+"){|f| f.puts meta.to_json}
# cleanup
datasets << dataset
datasets.each{|d| d.delete }
end
+ def self.blood_brain_barrier
+ url = "http://cheminformatics.org/datasets/li/bbp2.smi"
+ name = "Blood_Brain_Barrier_Penetration-Human"
+ $logger.debug name
+ map = {"n" => "non-penetrating", "p" => "penetrating"}
+ table = CSV.parse RestClientWrapper.get(url).to_s, :col_sep => "\t"
+ File.open(File.join(DATA,name+".csv"),"w+") do |f|
+ f.puts "ID,SMILES,#{name}"
+ table.each do |row|
+ f.puts [row[1],row[0],map[row[3]]].join(",")
+ end
+ end
+ meta = {
+ :species => "Human",
+ :endpoint => "Blood Brain Barrier Penetration",
+ :source => url,
+ :qmrf => {"name": "QMRF 5.4. Toxicokinetics.Blood-brain barrier penetration", "group": "QMRF 5. Toxicokinetics"},
+ }
+ File.open(File.join(DATA,name+".json"),"w+"){|f| f.puts meta.to_json}
+ end
+
+ def self.loael
+ # TODO: fix url??
+ url = "https://raw.githubusercontent.com/opentox/loael-paper/revision/data/training_log10.csv"
+ name = "Lowest_observed_adverse_effect_level-Rats"
+ $logger.debug name
+ File.open(File.join(DATA,name+".csv"),"w+") do |f|
+ f.puts RestClientWrapper.get(url).to_s
+ end
+ meta = {
+ :species => "Rat",
+ :endpoint => "Lowest observed adverse effect level",
+ :source => url,
+ :unit => "mmol/kg_bw/day",
+ :qmrf => {
+ "name": "QMRF 4.14. Repeated dose toxicity",
+ "group": "QMRF 4.Human Health Effects"
+ }
+ }
+ File.open(File.join(DATA,name+".json"),"w+"){|f| f.puts meta.to_json}
+ end
+
+ def self.daphnia
+ # download of original file requires email request, this is a temporary solution
+ url = "https://raw.githubusercontent.com/opentox/lazar-public-data/master/regression/daphnia_magna_mmol_log10.csv"
+ name = "Acute_toxicity-Daphnia_magna"
+ $logger.debug name
+ File.open(File.join(DATA,name+".csv"),"w+") do |f|
+ f.puts RestClientWrapper.get(url).to_s
+ end
+ meta = { "species": "Daphnia magna",
+ "endpoint": "Acute toxicity",
+ "source": "http://www.michem.unimib.it/download/data/acute-aquatic-toxicity-to-daphnia-magna/",
+ "unit": "mmol/L",
+ "qmrf": {
+ "group": "QMRF 3.1. Short-term toxicity to Daphnia (immobilisation)",
+ "name": "EC C. 2. Daphnia sp Acute Immobilisation Test"
+ }
+ }
+ File.open(File.join(DATA,name+".json"),"w+"){|f| f.puts meta.to_json}
+ end
+
+ def self.public_data
+
+ # Classification
+ [
+ {
+ :aid => 1205,
+ :species => "Rodents",
+ :endpoint => "Carcinogenicity",
+ :qmrf => {:group => "QMRF 4.12. Carcinogenicity", :name => "OECD 451 Carcinogenicity Studies"}
+ },{
+ :aid => 1208,
+ :species => "Rat",
+ :endpoint => "Carcinogenicity",
+ :qmrf => {:group => "QMRF 4.12. Carcinogenicity", :name => "OECD 451 Carcinogenicity Studies"}
+ },{
+ :aid => 1199,
+ :species => "Mouse",
+ :endpoint => "Carcinogenicity",
+ :qmrf => {:group => "QMRF 4.12. Carcinogenicity", :name => "OECD 451 Carcinogenicity Studies"}
+ }
+ ].each do |assay|
+ Download.pubchem_classification aid: assay[:aid], species: assay[:species], endpoint: assay[:endpoint], active: "carcinogen", inactive: "non-carcinogen", qmrf: assay[:qmrf]
+ end
+ Download.mutagenicity
+ Download.blood_brain_barrier
+
+ # Regression
+ [
+ {
+ :aid => 1195,
+ :species => "Human",
+ :endpoint => "Maximum Recommended Daily Dose",
+ :qmrf => {
+ "group": "QMRF 4.14. Repeated dose toxicity",
+ "name": "OECD 452 Chronic Toxicity Studies"
+ },
+ },{
+ :aid => 1208,
+ :species => "Rat (TD50)",
+ :endpoint => "Carcinogenicity",
+ :qmrf => {
+ :group => "QMRF 4.12. Carcinogenicity",
+ :name => "OECD 451 Carcinogenicity Studies"
+ }
+ },{
+ :aid => 1199,
+ :species => "Mouse (TD50)",
+ :endpoint => "Carcinogenicity",
+ :qmrf => {
+ :group => "QMRF 4.12. Carcinogenicity",
+ :name => "OECD 451 Carcinogenicity Studies"
+ }
+ },{
+ :aid => 1188,
+ :species => "Fathead minnow",
+ :endpoint => "Acute toxicity",
+ :qmrf => {
+ "group": "QMRF 3.3. Acute toxicity to fish (lethality)",
+ "name": "EC C. 1. Acute Toxicity for Fish"
+ }
+ }
+ ].each do |assay|
+ Download.pubchem_regression aid: assay[:aid], species: assay[:species], endpoint: assay[:endpoint], qmrf: assay[:qmrf]
+ end
+
+ Download.loael
+ Download.daphnia
+
+=begin
+ # 1204 estrogen receptor
+ # 1259408, # GENE-TOX
+ # 1159563 HepG2 cytotoxicity assay
+ # 588209 hepatotoxicity
+ # 1259333 cytotoxicity
+ # 1159569 HepG2 cytotoxicity counterscreen Measured in Cell-Based System Using Plate Reader - 2153-03_Inhibitor_Dose_DryPowder_Activity
+ # 2122 HTS Counterscreen for Detection of Compound Cytotoxicity in MIN6 Cells
+ # 116724 Acute toxicity determined after intravenal administration in mice
+ # 1148549 Toxicity in po dosed mouse assessed as mortality after 7 days
+=end
+ end
+
end
end
diff --git a/lib/import.rb b/lib/import.rb
new file mode 100644
index 0000000..831efcb
--- /dev/null
+++ b/lib/import.rb
@@ -0,0 +1,13 @@
+module OpenTox
+
+ class Import
+
+ def self.public_data
+ # TODO clear database?
+ Dir[File.join(File.dirname(__FILE__),"..","data/*csv")].each do |f|
+ $logger.debug f
+ Model::Validation.from_csv_file f
+ end
+ end
+ end
+end
diff --git a/lib/lazar.rb b/lib/lazar.rb
index 6f14f67..c3bbbf3 100644
--- a/lib/lazar.rb
+++ b/lib/lazar.rb
@@ -97,6 +97,6 @@ CLASSES = ["Feature","Substance","Dataset","CrossValidation","LeaveOneOutValidat
"train-test-validation.rb",
"leave-one-out-validation.rb",
"crossvalidation.rb",
- "download.rb"
- #"import.rb",
+ "download.rb",
+ "import.rb",
].each{ |f| require_relative f }
diff --git a/lib/model.rb b/lib/model.rb
index 966460b..70ae43c 100644
--- a/lib/model.rb
+++ b/lib/model.rb
@@ -422,6 +422,7 @@ module OpenTox
field :species, type: String
field :source, type: String
field :unit, type: String
+ field :warnings, type: Array
field :model_id, type: BSON::ObjectId
field :repeated_crossvalidation_id, type: BSON::ObjectId
@@ -494,7 +495,7 @@ module OpenTox
# Create and validate a lazar model from a csv file with training data and a json file with metadata
# @param [File] CSV file with two columns. The first line should contain either SMILES or InChI (first column) and the endpoint (second column). The first column should contain either the SMILES or InChI of the training compounds, the second column the training compounds toxic activities (qualitative or quantitative). Use -log10 transformed values for regression datasets. Add metadata to a JSON file with the same basename containing the fields "species", "endpoint", "source" and "unit" (regression only). You can find example training data at https://github.com/opentox/lazar-public-data.
- # @return [OpenTox::Model::Validation] lazar model with three independent 10-fold crossvalidations
+ # @return [OpenTox::Model::Validation] lazar model with five independent 10-fold crossvalidations
def self.from_csv_file file
metadata_file = file.sub(/csv$/,"json")
bad_request_error "No metadata file #{metadata_file}" unless File.exist? metadata_file
diff --git a/test/use_cases.rb b/test/use_cases.rb
index ab01269..f39b3e2 100644
--- a/test/use_cases.rb
+++ b/test/use_cases.rb
@@ -49,95 +49,13 @@ class UseCasesTest < MiniTest::Test
#p model_validation.crossvalidations.first.predictions.select{|cid,p| !p["warnings"].empty?}
end
- def test_public_models
- Download.mutagenicity
- exit
- #skip
- # TODO clean mongo
- # PubChem Classification
- [
- {
- :aid => 1205,
- :species => "Rodents",
- :endpoint => "Carcinogenicity",
- :qmrf => {:group => "QMRF 4.12. Carcinogenicity", :name => "OECD 451 Carcinogenicity Studies"}
- },{
- :aid => 1208,
- :species => "Rat",
- :endpoint => "Carcinogenicity",
- :qmrf => {:group => "QMRF 4.12. Carcinogenicity", :name => "OECD 451 Carcinogenicity Studies"}
- },{
- :aid => 1199,
- :species => "Mouse",
- :endpoint => "Carcinogenicity",
- :qmrf => {:group => "QMRF 4.12. Carcinogenicity", :name => "OECD 451 Carcinogenicity Studies"}
- }
- ].each do |assay|
- Download.pubchem_classification aid: assay[:aid], species: assay[:species], endpoint: assay[:endpoint], active: "carcinogen", inactive: "non-carcinogen", qmrf: assay[:qmrf]
- end
-
-
-=begin
- # Mutagenicity
- kazius = Dataset.from_sdf_file "#{DATA_DIR}/cas_4337.sdf"
- hansen = Dataset.from_csv_file "#{DATA_DIR}/hansen.csv"
- efsa = Dataset.from_csv_file "#{DATA_DIR}/efsa.csv"
- datasets = [kazius,hansen,efsa]
- map = {"1" => "mutagen", "0" => "nonmutagen"}
- training_dataset = Dataset.merge datasets: datasets, features: datasets.collect{|d| d.bioactivity_features.first}, value_maps: [nil,map,map], keep_original_features: false, remove_duplicates: true
- # rename merged feature
- training_dataset.merged_features.first.name = "Mutagenicity"
- training_dataset.merged_features.first.save
- Model::Validation.from_dataset training_dataset: training_dataset, prediction_feature: training_dataset.merged_features.first, species: "Salmonella typhimurium", endpoint: "Mutagenicity"
-
- # Blood Brain Barrier Penetration
- bbb = Dataset.from_csv_file "#{DATA_DIR}/bbb.csv"
- Model::Validation.from_dataset training_dataset: bbb, prediction_feature: bbb.bioactivity_features.first, species: "Human", endpoint: "Blood Brain Barrier Penetration"
-
- # PubChem Regression
- # TODO transformations
- [
- {
- :aid => 1195,
- :species => "Human",
- :endpoint => "Maximum Recommended Daily Dose"
- },{
- :aid => 1208,
- :species => "Rat (TD50)",
- :endpoint => "Carcinogenicity"
- },{
- :aid => 1199,
- :species => "Mouse (TD50)",
- :endpoint => "Carcinogenicity"
- },{
- :aid => 1188,
- :species => "Fathead minnow",
- :endpoint => "Acute Toxicity"
- }
- ].each do |assay|
- Model::Validation.from_pubchem_aid aid: assay[:aid], species: assay[;species], endpoint: assay[:endpoint], regression:true
- end
-
- # daphnia
- daphnia = Dataset.from_csv_file "#{DATA_DIR}/daphnia.csv"
- Model::Validation.from_dataset training_dataset: daphnia, prediction_feature: daphnia.bioactivity_features.first, species: "Daphnia magna", endpoint: "Acute toxicity"
-
- # LOAEL
- loael = Dataset.from_csv_file "#{DATA_DIR}/loael.csv"
- Model::Validation.from_dataset training_dataset: loael, prediction_feature: loael.bioactivity_features.first, species: "Rat", endpoint: "Lowest observed adverse effect level (LOAEL)"
-=end
-
-=begin
- # 1204 estrogen receptor
- # 1259408, # GENE-TOX
- # 1159563 HepG2 cytotoxicity assay
- # 588209 hepatotoxicity
- # 1259333 cytotoxicity
- # 1159569 HepG2 cytotoxicity counterscreen Measured in Cell-Based System Using Plate Reader - 2153-03_Inhibitor_Dose_DryPowder_Activity
- # 2122 HTS Counterscreen for Detection of Compound Cytotoxicity in MIN6 Cells
- # 116724 Acute toxicity determined after intravenal administration in mice
- # 1148549 Toxicity in po dosed mouse assessed as mortality after 7 days
-=end
+ def test_download_public_models
+ Download.public_data
+ end
+ def test_import_public_models
+ skip
+ Import.public_data
end
+
end