diff --git "a/example-data/stokes20-eco-1000.csv" "b/example-data/stokes20-eco-1000.csv"
--- "a/example-data/stokes20-eco-1000.csv"
+++ "b/example-data/stokes20-eco-1000.csv"
@@ -1,11 +1,1001 @@
 SMILES,Mean_Inhibition,Activity,id,smiles,inchikey,pubchem_id,mwt,clogp,tpsa
-COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1,1.04815,Inactive,10743402,COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1,QNZCBYKSOIHPEH-UHFFFAOYSA-N,10182969,459.19065428,2.699600000000001,110.76
-Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1.[Na+],0.043289,Active,10829486,Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1.[Na+],FLKYBGKDCCEQQM-UHFFFAOYSA-M,4214199,476.0119581760002,-4.966779999999997,158.91999999999996
-CC(O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd+3],1.08735,Inactive,11378742,CC(O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd+3],DPNNNPAKRZOSMO-UHFFFAOYSA-K,60714,559.1277281680001,-6.161500000000005,153.58
-CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O,1.0139,Inactive,41123536,CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O,XUFXOAAUWZOOIT-UHFFFAOYSA-N,4432690,645.2480135359999,-8.564500000000002,321.17
-CN1CCc2cc3c(cc2C1C1OC(=O)c2c1ccc1c2OCO1)OCO3,1.09505,Inactive,41847145,CN1CCc2cc3c(cc2C1C1OC(=O)c2c1ccc1c2OCO1)OCO3,IYGYMKDQCDOMRE-UHFFFAOYSA-N,2376,367.105587264,2.5847,66.46000000000001
-Nc1nccs1,1.1178,Inactive,43711494,Nc1nccs1,RAIPHJJURHTUIC-UHFFFAOYSA-N,2155,100.009519128,0.7253000000000001,38.91
-CS(=O)(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1,0.37493,Inactive,52096759,CS(=O)(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1,OTVAEFIXJLOWRX-UHFFFAOYSA-N,5433,355.00479894,0.4043,103.70000000000002
-O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1,0.646525,Inactive,68677718,O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1,LRBQNJMCXXYXIU-UHFFFAOYSA-N,16129878,1700.172974183999,4.838100000000016,777.9800000000005
-CC(S)C(=O)NCC(=O)O,0.905885,Inactive,87589561,CC(S)C(=O)NCC(=O)O,YTGJWQPHMWSCST-UHFFFAOYSA-N,5483,163.030314148,-0.4945000000000004,66.4
-CCn1cc(C(=O)O)c(=O)c2cnc(N3CCCC3)nc21,1.09255,Inactive,87821278,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCCC3)nc21,RCIMBBZXSXFZBV-UHFFFAOYSA-N,4855,288.122240372,1.1098,88.32
+CCOc1ccc(NC(=O)CC(C)O)cc1,0.97647,Inactive,10012137,CCOc1ccc(NC(=O)CC(C)O)cc1,LIAWQASKBFCRNR-UHFFFAOYSA-N,14130.0,223.120843404,1.7946999999999995,58.56
+CNCCC(Oc1ccccc1C)c1ccccc1.Cl,1.0393,Inactive,10017866,CNCCC(Oc1ccccc1C)c1ccccc1.Cl,LUCXVPAZUDVVBT-UHFFFAOYSA-N,6850812.0,291.138992004,4.146420000000004,21.26
+CC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,1.035415,Inactive,10034901,CC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,QGNJRVVDBSJHIZ-UHFFFAOYSA-N,5057.0,328.240230264,6.081100000000006,26.3
+O=C1C=CC(=O)c2c(O)cccc21,0.79133,Inactive,10043589,O=C1C=CC(=O)c2c(O)cccc21,KQPYUDDGWXQXHS-UHFFFAOYSA-N,3806.0,174.031694052,1.3274,54.370000000000005
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)cc1Cl,1.1846,Inactive,10043659,O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)cc1Cl,PWPJGUXAGUPAHP-UHFFFAOYSA-N,71777.0,509.978423236,6.105500000000001,67.43
+CS(=O)(=O)OCCCCOS(C)(=O)=O,0.89236,Inactive,10053671,CS(=O)(=O)OCCCCOS(C)(=O)=O,COVZYZSDYWQREU-UHFFFAOYSA-N,2478.0,246.023180168,-0.2809999999999997,86.74000000000001
+O=C(O)C(O)C(O)C(O)C(O)C(=O)O,1.065875,Inactive,10057065,O=C(O)C(O)C(O)C(O)C(O)C(=O)O,DSLZVSRJTYRBFB-UHFFFAOYSA-N,607.0,210.03756728,-3.4008000000000007,155.52
+C=CC(C)(O)CCC=C(C)CCC=C(C)C,0.898115,Inactive,10057324,C=CC(C)(O)CCC=C(C)CCC=C(C)C,FQTLCLSUCSAZDY-UHFFFAOYSA-N,8888.0,222.198365452,4.396300000000004,20.23
+O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,1.08485,Inactive,10067142,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,RMEDXOLNCUSCGS-UHFFFAOYSA-N,3168.0,379.169605164,3.6784000000000026,58.1
+CC(C)c1nc(CN(C)C(=O)NC(C(=O)NC(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,0.797315,Inactive,10076020,CC(C)c1nc(CN(C)C(=O)NC(C(=O)NC(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,NCDNCNXCDXHOMX-UHFFFAOYSA-N,5076.0,720.3127606359999,5.905200000000005,145.77999999999997
+Nc1cc(C(Cl)=C(Cl)Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O,1.13695,Inactive,10082645,Nc1cc(C(Cl)=C(Cl)Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O,QOVTVIYTBRHADL-UHFFFAOYSA-N,43231.0,378.902180776,0.9061,146.34
+CC1(C)SC2C(NC(=O)C(NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2C1C(=O)[O-].[Na+],0.263095,Inactive,10093576,CC1(C)SC2C(NC(=O)C(NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2C1C(=O)[O-].[Na+],UVOCNBWUHNCKJM-UHFFFAOYSA-M,23684675.0,483.118848704,-4.236499999999997,150.98
+CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1,0.95502,Inactive,10102264,CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1,BXNANOICGRISHX-UHFFFAOYSA-N,2871.0,362.0144589219999,4.431120000000004,57.900000000000006
+N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO,0.896595,Inactive,10109685,N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO,YBVNFKZSMZGRAD-UHFFFAOYSA-N,8813.0,592.1872853519999,0.615840000000003,267.4
+CC(C)c1c(O)ccc2c1CCC1C(C)(C)C(=O)CCC21C,0.99298,Inactive,10138916,CC(C)c1c(O)ccc2c1CCC1C(C)(C)C(=O)CCC21C,AOHUEFCBXPOOLQ-UHFFFAOYSA-N,625254.0,300.208930136,4.7248000000000046,37.3
+CC1CCC2C(C)C(O)OC3OC4(C)CCC1C32OO4,0.637235,Inactive,10141589,CC1CCC2C(C)C(O)OC3OC4(C)CCC1C32OO4,BJDCWCLMFKKGEE-UHFFFAOYSA-N,540327.0,284.162373868,2.1867,57.150000000000006
+COc1cc2c(cc1OC)-c1c(oc3cc4c(cc3c1=O)CCO4)CO2,0.962525,Inactive,10144502,COc1cc2c(cc1OC)-c1c(oc3cc4c(cc3c1=O)CCO4)CO2,LZUNYTZRKSOHRX-UHFFFAOYSA-N,4285596.0,352.09468823199995,3.3045000000000018,67.13000000000001
+O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1,1.07155,Inactive,10147435,O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1,NJDUWAXIURWWLN-UHFFFAOYSA-N,70846.0,256.029107208,3.5028000000000024,34.14
+CC1OC(OC2C=C3CCC4C(CCC5(C)C(c6ccc(=O)oc6)CCC45O)C3(C)CC2)C(O)C(O)C1O,0.97744,Inactive,10158959,CC1OC(OC2C=C3CCC4C(CCC5(C)C(c6ccc(=O)oc6)CCC45O)C3(C)CC2)C(O)C(O)C1O,MYEJFUXQJGHEQK-UHFFFAOYSA-N,4951.0,530.2879683039998,3.013800000000002,129.59
+CC1(C)CC2C(=O)CCC3OC3(C)CCC21,0.94569,Inactive,10171962,CC1(C)CC2C(=O)CCC3OC3(C)CCC21,UETZJEZFLKASPR-UHFFFAOYSA-N,3440569.0,222.161979944,2.949300000000002,29.6
+Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)=N2,1.01086,Inactive,10172063,Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)=N2,OZRNSSUDZOLUSN-UHFFFAOYSA-N,135402025.0,443.155331392,0.0100000000000003,211.89
+CCOC(=O)c1c(C)c(Cl)c(O)c(Cl)c1O,1.014255,Inactive,10173519,CCOC(=O)c1c(C)c(Cl)c(O)c(Cl)c1O,DCMROEHBFQFVFM-UHFFFAOYSA-N,6710753.0,263.99561416,2.8897200000000014,66.76
+CC(=O)O[PbH2]OC(C)=O,0.90081,Inactive,10174781,CC(=O)O[PbH2]OC(C)=O,NJJJCKUBWUKYFT-UHFFFAOYSA-L,164511932.0,328.0189108359999,-0.8886000000000001,52.6
+COc1cc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)c(OC)c(O)c3c2=O)cc(O)c1OC,1.093,Inactive,10176061,COc1cc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)c(OC)c(O)c3c2=O)cc(O)c1OC,LNQCUTNLHUQZLR-UHFFFAOYSA-N,6063288.0,522.1373408919999,0.0756999999999997,197.74
+COc1ccc(OC)c(C(O)CNC(=O)CN)c1.Cl,1.1238,Inactive,10176447,COc1ccc(OC)c(C(O)CNC(=O)CN)c1.Cl,MGCQZNBCJBRZDT-UHFFFAOYSA-N,18340.0,290.103334768,0.2339000000000002,93.81
+COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C,0.96387,Inactive,10185945,COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C,LZJRNLRASBVRRX-UHFFFAOYSA-N,248507.0,327.14705815200006,2.867100000000001,62.16
+NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2O)C(N)C(O)C1O.O=S(=O)(O)O,0.915355,Inactive,10206925,NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2O)C(N)C(O)C1O.O=S(=O)(O)O,LJRDOKAZOAKLDU-UHFFFAOYSA-N,5458443.0,713.263680664,-9.514500000000016,421.92
+CC(O)C(=O)[O-].[NH4+],1.1529,Inactive,10212670,CC(O)C(=O)[O-].[NH4+],RZOBLYBZQXQGFY-UHFFFAOYSA-N,62358.0,107.058243148,-1.5067,96.86
+Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1,0.85563,Inactive,10226532,Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1,QWCJHSGMANYXCW-UHFFFAOYSA-N,5335.0,314.083746688,2.2553,90.00999999999999
+COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.Cl,1.1374,Inactive,10227283,COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.Cl,QYRYFNHXARDNFZ-UHFFFAOYSA-N,62923.0,313.180856816,3.457400000000003,32.7
+O=C(c1cccnc1)N1CCOCC1,0.916695,Inactive,10238506,O=C(c1cccnc1)N1CCOCC1,QLPQPTXSAXQCMR-UHFFFAOYSA-N,68116.0,192.089877624,0.5539999999999999,42.43000000000001
+CN1CCN2c3ccccc3Cc3ccccc3C2C1.Cl,1.0286,Inactive,10255427,CN1CCN2c3ccccc3Cc3ccccc3C2C1.Cl,YNPFMWCWRVTGKJ-UHFFFAOYSA-N,68551.0,300.139326352,3.505700000000003,6.48
+CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-],0.052217,Active,10269265,CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-],LZZYPRNAOMGNLH-UHFFFAOYSA-M,5974.0,363.250062444,3.177900000000001,0.0
+CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,1.09645,Inactive,10281193,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,KVKJFNUGVOFNGU-UHFFFAOYSA-N,40384.0,527.2730465119998,2.3975000000000004,170.89999999999998
+O=[N+]([O-])c1ccc([As](=O)(O)O)cc1,0.966735,Inactive,10327055,O=[N+]([O-])c1ccc([As](=O)(O)O)cc1,FUUFQLXAIUOWML-UHFFFAOYSA-N,66826.0,246.946193792,-0.8442000000000001,100.67
+CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O,0.91244,Inactive,10363549,CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O,APGDTXUMTIZLCJ-UHFFFAOYSA-N,4897.0,460.20971798399984,1.9733,138.2
+CC1(C)OC(=O)NC1=O,1.01648,Inactive,10364594,CC1(C)OC(=O)NC1=O,JYJFNDQBESEHJQ-UHFFFAOYSA-N,3081.0,129.042593084,0.0313999999999999,55.4
+CC=C(C)C(=O)OC1CC(OC(C)=O)C2(C(=O)OC)COC3C2C12COC(O)(C(=O)OC)C2C(C)(C12OC1(C)C1CC2OC2OC=CC21O)C3O,0.94184,Inactive,10373472,CC=C(C)C(=O)OC1CC(OC(C)=O)C2(C(=O)OC)COC3C2C12COC(O)(C(=O)OC)C2C(C)(C12OC1(C)C1CC2OC2OC=CC21O)C3O,FTNJWQUOZFUQQJ-UHFFFAOYSA-N,2263.0,720.262935328,-0.2030999999999955,215.34
+CC1=CC2C(C(C)C)CCC(C)(O)C2CC1,0.758215,Inactive,10374767,CC1=CC2C(C(C)C)CCC(C)(O)C2CC1,LHYHMMRYTDARSZ-UHFFFAOYSA-N,519662.0,222.198365452,3.7759000000000023,20.23
+COc1cc2c(cc1OC)C(=O)OC2,0.910625,Inactive,10379936,COc1cc2c(cc1OC)C(=O)OC2,UKFAWRZYFYOXEG-UHFFFAOYSA-N,230460.0,194.0579088,1.3742,44.760000000000005
+COc1c(O)cc(O)cc1O,0.89596,Inactive,10390940,COc1c(O)cc(O)cc1O,ASTPOGDWGNJVEW-UHFFFAOYSA-N,4303263.0,156.042258736,0.8119999999999996,69.92
+COc1cc(C(=O)O)cc(OC)c1OC,1.08365,Inactive,10404588,COc1cc(C(=O)O)cc(OC)c1OC,SJSOFNCYXJUNBT-UHFFFAOYSA-N,8357.0,212.068473484,1.4106,64.99000000000001
+CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21.CS(=O)(=O)O,0.045535,Active,10408082,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21.CS(=O)(=O)O,HQQSBEDKMRHYME-UHFFFAOYSA-N,119525.0,429.136984708,1.1145000000000005,120.15
+COc1cc(CC=Cc2ccccc2)c(OC)cc1O,1.1787,Inactive,10412354,COc1cc(CC=Cc2ccccc2)c(OC)cc1O,MGFYJNMOZGSGMU-UHFFFAOYSA-N,320677.0,270.12559443600003,3.6653000000000016,38.69
+COc1ccc2c(c1)OCC(Cc1ccc(OC)c(OC)c1)C2=O,1.11045,Inactive,10432296,COc1ccc2c(c1)OCC(Cc1ccc(OC)c(OC)c1)C2=O,ZRSCGBGNKZDPOF-UHFFFAOYSA-N,4643334.0,328.13107374,3.1464000000000016,53.99
+COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1,1.1129,Inactive,10447428,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1,WUADCCWRTIWANL-UHFFFAOYSA-N,5280373.0,284.06847348400004,2.879800000000001,79.9
+c1ccc2[nH]c(-c3cscn3)nc2c1,0.999975,Inactive,10448790,c1ccc2[nH]c(-c3cscn3)nc2c1,WJCNZQLZVWNLKY-UHFFFAOYSA-N,5430.0,201.036068224,2.6864,41.57
+CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CSC12)c1csc(N)n1.[Cl-],0.0436985,Active,10449735,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CSC12)c1csc(N)n1.[Cl-],MMRINLZOZVAPDZ-UHFFFAOYSA-N,53396293.0,516.1016375800001,-2.941199999999996,147.20999999999998
+NCCCN.O=C(O)C(O)C(O)C(=O)O,1.00589,Inactive,10458628,NCCCN.O=C(O)C(O)C(O)C(=O)O,LHAMHOYLSNNJQR-UHFFFAOYSA-N,6710768.0,224.100836232,-2.8286999999999973,167.1
+CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O,1.09915,Inactive,10459044,CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O,LSQZJLSUYDQPKJ-UHFFFAOYSA-N,2171.0,365.104541708,0.0237000000000004,132.96
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+CC(C)(S)C(N)C(=O)O.NCCO,1.06585,Inactive,37382018,CC(C)(S)C(N)C(=O)O.NCCO,VFQYWICBKXXPNQ-UHFFFAOYSA-N,73440782.0,210.103813436,-0.9558999999999992,109.57
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+COc1cc(OC)c(OC)cc1C=O,0.910965,Inactive,37666302,COc1cc(OC)c(OC)cc1C=O,IAJBQAYHSQIQRE-UHFFFAOYSA-N,20525.0,196.073558864,1.5249,44.760000000000005
+CCC(c1cccc(O)c1)C(C)CN(C)C.Cl,0.847215,Inactive,37727657,CCC(c1cccc(O)c1)C(C)CN(C)C.Cl,ZELFLGGRLLOERW-UHFFFAOYSA-N,23106934.0,257.154642068,3.505300000000003,23.47
+CC1(C)CC2C1CCC1(C)OC1CCC2(C)O,0.966625,Inactive,37735676,CC1(C)CC2C1CCC1(C)OC1CCC2(C)O,KGYCKUADVHYVLM-UHFFFAOYSA-N,5024745.0,238.193280072,3.131200000000002,32.76
+CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,1.05775,Inactive,37858855,CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,VLPFTAMPNXLGLX-UHFFFAOYSA-N,10850.0,470.36073932,7.066100000000009,78.9
+C[N+](C)(C)CCCCCC[N+](C)(C)C.[Br-].[Br-],0.861725,Inactive,38020515,C[N+](C)(C)CCCCCC[N+](C)(C)C.[Br-].[Br-],FAPSXSAPXXJTOU-UHFFFAOYSA-L,5938.0,360.07757316,-4.032799999999993,0.0
+CC1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.CS(=O)(=O)O,0.04758,Active,38068870,CC1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.CS(=O)(=O)O,UDHGFPATQWQARM-UHFFFAOYSA-N,44181914.0,414.0897001679999,1.2440000000000004,148.92
+CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1,1.0663,Inactive,38139818,CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1,XSFJVAJPIHIPKU-UHFFFAOYSA-N,3379.0,434.2104669319999,2.2747000000000006,93.06
+Nc1ccncc1,1.13275,Inactive,38249140,Nc1ccncc1,NUKYPUAOHBNCPY-UHFFFAOYSA-N,1727.0,94.053098192,0.6638000000000001,38.91
+CC1(Cn2ccnn2)C(C(=O)O)N2C(=O)CC2S1(=O)=O,0.98549,Inactive,38254101,CC1(Cn2ccnn2)C(C(=O)O)N2C(=O)CC2S1(=O)=O,LPQZKKCYTLCDGQ-UHFFFAOYSA-N,4836.0,300.05284048399994,-1.523199999999998,122.45999999999998
+CCC(C)C1OC2(C=CC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2,0.7697,Inactive,38292925,CCC(C)C1OC2(C=CC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2,RRZXIRBKKLTSOM-UHFFFAOYSA-N,2262.0,872.4922069840001,5.377400000000007,170.06
+CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1.Cl,1.02446,Inactive,38311850,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1.Cl,QVPSGVSNYPRFAS-UHFFFAOYSA-N,11368.0,337.144471308,3.2930000000000024,61.72
+Cl.O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1,0.934475,Inactive,38316672,Cl.O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1,OWULVAZDMWJBLB-UHFFFAOYSA-N,10830.0,433.176834056,4.760100000000003,79.9
+CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)[O-].[Ca+2],0.98546,Inactive,38354460,CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)[O-].[Ca+2],XDIJJHVJIZNZGO-UHFFFAOYSA-M,75094276.0,520.1225022040899,0.6861999999999999,143.75
+CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1C,1.1126,Inactive,38367340,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1C,PRAUVHZJPXOEIF-UHFFFAOYSA-N,258809.0,504.3450892559999,4.003500000000003,118.22
+CC(=O)Oc1ccc(C=Cc2cc(OC(C)=O)cc(OC(C)=O)c2)cc1,0.83225,Inactive,38428954,CC(=O)Oc1ccc(C=Cc2cc(OC(C)=O)cc(OC(C)=O)c2)cc1,PDAYUJSOJIMKIS-UHFFFAOYSA-N,3935161.0,354.11033829599995,3.632900000000002,78.9
+Br.Cn1c(=O)c2c(ncn2C)n(C)c1=O,1.0344,Inactive,38616751,Br.Cn1c(=O)c2c(ncn2C)n(C)c1=O,XXSSHQCOBPQFOL-UHFFFAOYSA-N,21966.0,274.006537692,-0.4514,61.82
+CNc1ccccc1C(=O)O,0.802425,Inactive,38629194,CNc1ccccc1C(=O)O,WVMBPWMAQDVZCM-UHFFFAOYSA-N,67069.0,151.063328528,1.4265,49.33
+CNCC(O)c1cccc(O)c1.Cl,1.038265,Inactive,38913046,CNCC(O)c1cccc(O)c1.Cl,OCYSGIYOVXAGKQ-UHFFFAOYSA-N,6102.0,203.071306368,1.0668,52.49
+Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.[Na+],0.954475,Inactive,38956672,Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.[Na+],OGPIIGMUPMPMNT-UHFFFAOYSA-M,4038.0,316.9986282,0.4129200000000009,52.16
+Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21.[Cl-].[Cl-],0.627015,Inactive,38958089,Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21.[Cl-].[Cl-],LTNZEXKYNRNOGT-UHFFFAOYSA-N,10649.0,526.2630026400001,0.1782400000000044,59.8
+CC(=O)OC1CC23CC24CCC(OC2OCC(O)C(O)C2O)C(C)(C)C4CCC3C2(C)CC3OC4(CC(C)C3C12C)OC(O)C1(C)OC41,0.86946,Inactive,39097698,CC(=O)OC1CC23CC24CCC(OC2OCC(O)C(O)C2O)C(C)(C)C4CCC3C2(C)CC3OC4(CC(C)C3C12C)OC(O)C1(C)OC41,NEWMWGLPJQHSSQ-UHFFFAOYSA-N,15558324.0,676.3822626120001,3.028600000000001,156.67000000000002
+CCCCOC(=O)c1ccc(O)cc1,1.0478,Inactive,39098436,CCCCOC(=O)c1ccc(O)cc1,QFOHBWFCKVYLES-UHFFFAOYSA-N,7184.0,194.094294308,2.349100000000001,46.53
+CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(C(=O)O)C(C)C,1.2146,Inactive,39202664,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(C(=O)O)C(C)C,ACWBQPMHZXGDFX-UHFFFAOYSA-N,5650.0,435.227039788,4.161700000000002,112.07
+CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,0.877655,Inactive,39253644,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,FTLDJPRFCGDUFH-UHFFFAOYSA-N,4621.0,467.314792172,3.2401000000000018,64.09
+CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=NOCOCCOC)C(C)C(O)C1(C)O,0.613215,Inactive,39419742,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=NOCOCCOC)C(C)C(O)C1(C)O,RXZBMPWDPOLZGW-UHFFFAOYSA-N,5106.0,836.524569732,2.209600000000008,216.89
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+O=c1c2cc(O)c(O)cc2oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,0.995925,Inactive,39824355,O=c1c2cc(O)c(O)cc2oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,AEDDIBAIWPIIBD-UHFFFAOYSA-N,5358385.0,422.0849113959999,-0.7165000000000005,201.28
+OCc1ccccc1,1.0281,Inactive,39847547,OCc1ccccc1,WVDDGKGOMKODPV-UHFFFAOYSA-N,244.0,108.057514876,1.1789,20.23
+CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)OC12C,0.0498545,Active,39907434,CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)OC12C,LJVAJPDWBABPEJ-UHFFFAOYSA-N,21881641.0,811.4731432799999,4.929200000000005,171.85
+Cc1onc(-c2ccccc2)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[Na+],1.09965,Inactive,39930625,Cc1onc(-c2ccccc2)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[Na+],VDUVBBMAXXHEQP-UHFFFAOYSA-M,3664549.0,423.086485956,-2.4353799999999968,115.57
+CC1(C)CCCC2(C)C1CCC1(C)OC(=O)CC12,0.873315,Inactive,39949682,CC1(C)CCCC2(C)C1CCC1(C)OC(=O)CC12,IMKJGXCIJJXALX-UHFFFAOYSA-N,61129.0,250.193280072,3.934600000000003,26.3
+COC(=O)c1c(C)c2c(c(C)c1OC)OC(=O)c1c(C)c(Cl)c(OC)c(Cl)c1O2,1.17425,Inactive,40242722,COC(=O)c1c(C)c2c(c(C)c1OC)OC(=O)c1c(C)c(Cl)c(OC)c(Cl)c1O2,PDTLWAZKMKQSLD-UHFFFAOYSA-N,3310692.0,440.042958276,5.047360000000004,80.29
+CC(=O)Nc1ccc(O)cc1,1.11455,Inactive,40270045,CC(=O)Nc1ccc(O)cc1,RZVAJINKPMORJF-UHFFFAOYSA-N,1983.0,151.063328528,1.3505999999999998,49.33
+O=c1c(O)cccc2cc(O)c(O)c(O)c12,0.903155,Inactive,40282268,O=c1c(O)cccc2cc(O)c(O)c(O)c12,WDGFFVCWBZVLCE-UHFFFAOYSA-N,5281571.0,220.037173356,1.0223999999999998,97.99
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+C=CCc1ccc(O)c(OC)c1,1.1026,Inactive,40638586,C=CCc1ccc(O)c(OC)c1,RRAFCDWBNXTKKO-UHFFFAOYSA-N,3314.0,164.083729624,2.1293,29.46
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