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{"sheet":"DrugBank","index":0,"n_rows":881,"n_cols":21,"rows_kept":881,"cut":false,"hidden":false,"merged":[],"flags":["formulas_cached_only"]}
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["DB02546","ONC(=O)CCCCCCC(=O)Nc1ccccc1",0,2,0,2,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0.528143239442]
["DB04835","CC(C)c1nnc(C)n1C2CC3CCC(C2)N3CCC(NC(=O)C4CCC(F)(F)CC4)c5ccccc5",0,2,0,2,1,0,1,1,0,0,0,1,1,0,1,0,1,1,0.266251549981]
["DB04839","CC(=O)OC1(CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC12C)C(=O)C",0,2,0,2,0,0,0,0,0,0,0,0,1,1,1,0,1,0,0.49120026906]
["DB04861","OC(CNCC(O)C1CCc2cc(F)ccc2O1)C3CCc4cc(F)ccc4O3",0,2,0,2,0,1,0,0,0,0,1,0,0,1,1,0,1,0,0.393039541244]
["DB04868","Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F",1,2,0,0,1,1,1,0,0,0,0,1,1,1,1,0,1,1,0]
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["DB06262","NC(C(O)c1ccc(O)c(O)c1)C(=O)O",0,3,0,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0.671774960496]
["DB06401","Cc1c(c2ccc(O)cc2)n(Cc3ccc(OCCN4CCCCCC4)cc3)c5ccc(O)cc15",0,2,0,2,1,0,1,0,0,0,1,1,1,1,1,1,1,1,0.218091221734]
["DB06403","COC(C(Oc1nc(C)cc(C)n1)C(=O)O)(c2ccccc2)c3ccccc3",0,2,0,2,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0.539608299215]
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["DB00145","NCC(=O)O",0,3,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.404681530953]
["DB00152","Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1",0,2,1,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0.780551484398]
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["DB00122","C[N+](C)(C)CCO",0,2,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.513458054855]
["DB00123","NCCCCC(N)C(=O)O",1,3,0,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0.284793807146]
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["DB00134","CSCCC(N)C(=O)O",0,3,0,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0.497852834607]
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["DB00144","CCCC(=O)OC(COC(=O)CC)COP(=O)(O)OCC(N)C(=O)O",0,2,0,2,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0.76494626415]
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["DB00166","OC(=O)CCCCC1CCSS1",0,2,0,2,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0.76494626415]
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["DB00730","c1ccc2[nH]c(nc2c1)c3cscn3",1,2,0,2,1,1,1,0,0,0,0,0,0,0,1,0,0,0,0.109385469806]
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["DB00788","COc1ccc2cc(ccc2c1)C(C)C(=O)O",0,1,1,2,0,1,0,0,1,0,0,0,0,0,1,0,0,0,0.581929939615]
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["DB00184","CN1CCCC1c2cccnc2",0,1,1,2,0,0,0,0,1,0,1,0,0,0,1,0,0,0,0.747359428633]
["DB00185","CC1OC2(CS1)CN3CCC2CC3",0,2,1,2,0,0,0,0,0,0,1,0,1,0,1,0,0,0,0.957021401347]
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["DB00301","Cc1onc(c1C(=O)NC2C3SC(C)(C)C(N3C2=O)C(=O)O)c4c(F)cccc4Cl",0,2,0,2,0,1,0,0,0,0,0,0,1,0,0,0,0,1,0.538299017698]
["DB00302","NCC1CCC(CC1)C(=O)O",0,3,0,2,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0.76494626415]
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["DB00316","CC(=O)Nc1ccc(O)cc1",0,2,1,1,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0.631081075496]
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["DB00326","OCC(O)C(O)C(O)C(O)C(O)C(=O)O.OCC(O)C(O)C(O)C(O)C(O)C(=O)O",0,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.404681530953]
["DB00330","CCC(CO)NCCNC(CC)CO",0,2,1,2,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0.861797710449]
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["DB00339","NC(=O)c1cnccn1",0,2,1,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0.780551484398]
["DB00341","OC(=O)COCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3",0,2,0,2,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0.539608299215]
["DB00343","COc1ccc(cc1)C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(=O)C",0,2,1,2,0,0,0,0,1,0,1,1,1,1,1,0,1,1,0.775915920107]
["DB00344","CNCCCC1c2ccccc2C=Cc3ccccc13",1,1,1,2,0,0,0,0,1,1,1,1,1,1,1,1,0,1,0.296577340802]
["DB00347","CN1C(=O)OC(C)(C)C1=O",0,2,0,2,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0.76494626415]
["DB00350","Nc1cc(nc(N)[n+]1[O-])N2CCCCC2",0,2,1,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0.780551484398]
["DB00352","Nc1nc(S)c2[nH]cnc2n1",0,2,0,0,0,1,1,0,0,0,0,0,0,0,1,0,0,0,0.249938609995]
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["DB00356","Oc1oc2ccc(Cl)cc2n1",0,2,1,2,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0.69636822143]
["DB00357","CCC1(CCC(=O)NC1=O)c2ccc(N)cc2",1,2,1,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0.567492456937]
["DB00358","OC(C1CCCCN1)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F",1,2,0,2,0,1,0,0,0,1,1,0,1,1,1,1,1,1,0.206944635843]
["DB00363","CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24",0,1,1,2,0,1,0,0,0,1,1,0,1,1,1,1,1,0,0.198593542922]
["DB00370","CN1CCN2C(C1)c3ccccc3Cc4cccnc24",0,2,1,2,0,1,0,0,1,1,1,0,1,1,1,1,0,1,0.754118152142]
["DB00373","CC(C)(C)NCC(O)COc1nsnc1N2CCOCC2",0,2,1,2,0,0,0,0,0,1,1,0,0,0,1,0,0,1,0.884267812166]
["DB00375","NCCNCCNCCNCCN.ClCC1CO1",1,2,0,2,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0.539962159085]
["DB00376","OC(CCN1CCCCC1)(C2CCCCC2)c3ccccc3",0,2,1,2,0,0,0,0,0,1,1,0,0,0,1,1,0,0,0.670961082796]
["DB00379","CC(N)COc1c(C)cccc1C",0,2,1,2,0,1,0,0,0,1,1,0,0,0,1,0,0,0,0.677507490382]
["DB00381","CCOC(=C1C(C(=C(C)N=C1COCCN)C(=O)OC)c2ccccc2Cl)O",0,2,1,2,0,0,0,0,0,0,0,1,1,1,1,0,1,1,0.601498390401]
["DB00384","Nc1nc(N)c2nc(c(N)nc2n1)c3ccccc3",1,1,1,2,0,1,0,0,0,0,0,0,0,0,1,1,0,0,0.184969937944]
["DB00387","OC(CCN1CCCC1)(C2CCCCC2)c3ccccc3",0,2,1,2,0,0,0,0,0,1,1,0,0,0,1,1,0,0,0.670961082796]
["DB00388","CNCC(O)c1cccc(O)c1",0,1,0,2,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0.545411601076]
["DB00392","CCN(CC)C(C)CN1c2ccccc2Sc3ccccc13",0,2,1,2,1,1,0,0,0,1,1,0,0,1,1,0,0,0,0.363739944045]
["DB00393","COCCOC(=C1C(C(=C(C)N=C1C)C(=O)OC(C)C)c2cccc(c2)[N+](=O)[O-])O",0,2,0,2,1,1,1,1,0,0,0,1,1,0,1,0,1,1,0.182068287013]
["DB00395","CCCC(C)(COC(=O)N)COC(=O)NC(C)C",0,2,1,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0.780551484398]
["DB00401","COC(=C1C(C(=C(C)N=C1C)C(=O)OCC(C)C)c2ccccc2[N+](=O)[O-])O",0,2,1,2,1,1,1,1,0,0,0,1,1,0,1,0,1,1,0.290844810916]
["DB00402","CN1CCN(CC1)C(=O)OC2N(C(=O)c3nccnc23)c4ccc(Cl)cn4",0,2,1,2,0,0,1,0,0,0,0,0,1,0,1,0,1,0,0.648597139039]
["DB00405","CN(C)CCC(c1ccc(Br)cc1)c2ccccn2",0,1,1,2,0,0,0,0,0,1,1,0,1,1,1,1,0,0,0.41494346717]
["DB00408","CN1CCN(CC1)C2=Nc3ccccc3Oc4ccc(Cl)cc24",0,1,1,2,0,1,0,0,0,1,1,0,1,1,1,1,1,0,0.198593542922]
["DB00411","C[N+](C)(C)CCOC(=O)N",0,2,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.513458054855]
["DB00419","CCCCN1CC(O)C(O)C(O)C1CO",0,2,0,2,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0.753021186546]
["DB00421","CC(=O)SC1CC2=CC(=O)CCC2(C)C3CCC4(C)C(CCC45CCC(=O)O5)C13",0,2,1,2,0,0,0,0,0,0,0,0,1,1,1,1,1,0,0.509247122407]
["DB00424","CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3",0,2,1,2,0,0,0,0,0,0,1,0,1,0,1,1,0,0,0.866291730792]
["DB00425","CN(C)C(=O)Cc1c(nc2ccc(C)cn12)c3ccc(C)cc3",0,2,1,2,0,1,0,0,1,0,0,0,1,0,1,1,0,0,0.794033545428]
["DB00426","CC(=O)OCC(CCn1cnc2cnc(N)nc12)COC(=O)C",0,2,0,2,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0.794352019311]
["DB00427","Cc1ccc(cc1)C(=CCN2CCCC2)c3ccccn3",0,2,1,2,1,0,0,0,0,1,1,0,0,1,1,1,1,0,0.225026875178]
["DB00432","OCC1OC(CC1O)N2C=C(C(=O)NC2=O)C(F)(F)F",1,1,0,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0.251106347564]
["DB00434","CN1CCC(=C2c3ccccc3C=Cc4ccccc24)CC1",0,1,1,2,0,0,0,0,1,1,1,0,0,1,1,1,1,0,0.280724418646]
["DB00436","NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F",0,3,0,2,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0.682815388426]
["DB00437","Oc1[nH]cnc2nncc12",0,2,0,2,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0.587591697528]
["DB00451","NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O",0,2,0,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0.671774960496]
["DB00454","CCOC(=O)C1(CCN(C)CC1)c2ccccc2",0,1,1,2,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0.55408116788]
["DB00455","CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc4cccnc24)CC1",0,1,1,2,1,0,1,1,0,0,0,0,1,1,1,0,1,1,0.144842228736]
["DB00457","COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4occc4",1,2,1,2,0,0,0,0,0,0,0,0,1,0,1,0,0,1,0.78529320665]
["DB00458","CN(C)CCCN1c2ccccc2CCc3ccccc13",0,1,1,2,0,0,0,0,1,1,1,0,1,1,1,1,1,0,0.375948109544]
["DB00459","COc1cc(C)c(C=CC(=CC=CC(=CC(=O)O)C)C)c(C)c1C",0,2,1,2,0,0,0,0,0,0,0,0,1,1,1,0,1,0,0.599976792962]
["DB00461","COc1ccc2cc(CCC(=O)C)ccc2c1",0,2,1,2,0,1,0,0,0,0,1,0,0,1,1,0,0,0,0.633982726427]
["DB00462","C[N+]1(C)C2CC(CC1C3OC23)OC(=O)C(CO)c4ccccc4",0,2,1,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0.608681745753]
["DB00465","OC(=O)C1CCn2c1ccc2C(=O)c3ccccc3",0,1,0,2,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0.379982112057]
["DB00468","COc1ccc2nccc(C(O)C3CC4CCN3CC4C=C)c2c1",0,1,1,2,0,0,0,0,0,1,1,0,1,1,1,1,1,1,0.405353864705]
["DB00469","CN1C(=C(O)c2sccc2S1(=O)=O)C(=O)Nc3ccccn3",0,1,1,2,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0.561158365271]
["DB00471","CC(C)(O)c1ccccc1CCC(SCC2(CC(=O)O)CC2)c3cccc(C=Cc4ccc5ccc(Cl)cc5n4)c3",0,2,0,2,0,0,0,0,1,0,0,0,1,1,1,0,1,1,0.70694863153]
["DB00476","CNCCC(Oc1cccc2ccccc12)c3cccs3",0,2,1,2,1,1,0,0,0,1,1,1,1,1,1,1,0,0,0.247178503012]
["DB00478","CC(N)C12CC3CC(CC(C3)C1)C2",0,2,0,2,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0.753021186546]
["DB00480","Nc1cccc2C(=O)N(Cc12)C3CCC(=O)NC3=O",1,2,0,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0.458715933034]
["DB00488","CN(C)c1nc(nc(n1)N(C)C)N(C)C",0,1,0,1,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0.137340399501]
["DB00489","CC(C)NCC(O)c1ccc(NS(=O)(=O)C)cc1",0,2,0,2,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0.753021186546]
["DB00491","OCCN1CC(O)C(O)C(O)C1CO",1,2,0,2,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0.539962159085]
["DB00492","CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N2CC(CC2C(=O)O)C3CCCCC3)C(C)C",0,2,0,2,0,0,0,0,1,0,0,0,1,0,1,0,1,1,0.850580352584]
["DB00495","CC1=CN(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC1=O",1,2,0,1,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0.311297911376]
["DB00499","CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]",0,2,1,2,0,1,1,0,0,0,0,0,0,0,1,0,0,0,0.601356846453]
["DB00500","Cc1ccc(cc1)C(=O)c2ccc(CC(=O)O)n2C",0,1,1,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0.572941898928]
["DB00501","CN=C(NCCSCc1[nH]cnc1C)NC#N",1,3,0,2,0,0,1,0,0,0,0,0,1,0,1,0,0,1,0.581505307771]
["DB00502","OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3",0,1,1,2,0,0,0,0,0,1,1,1,1,0,1,0,1,0,0.396082736122]
["DB00512","CNC(CC(C)C)C(=O)NC1C(O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)C(O)C6NC(=O)C(NC(=O)C4NC(=O)C(CC(=O)N)NC1=O)c7ccc(O)c(c7)c8c(O)cc(O)cc8C(NC6=O)C(=O)O)c3OC9OC(CO)C(O)C(O)C9OC%10CC(C)(N)C(O)C(C)O%10)c(Cl)c2",0,2,0,2,0,0,0,0,0,0,0,0,1,1,0,0,1,1,0.346683898332]
["DB00514","COc1ccc2CC3C4CCCCC4(CCN3C)c2c1",0,1,1,2,0,0,0,0,1,1,1,0,1,1,1,1,0,1,0.63069182964]
["DB00519","CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N2C3CCCCC3CC2C(=O)O",0,2,0,2,1,0,0,0,0,0,0,0,1,0,1,0,1,1,0.587273223645]
["DB00524","CC1Nc2cc(Cl)c(cc2C(=O)N1c3ccccc3C)S(=O)(=O)N",0,2,1,2,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0.875775175296]
["DB00535","Nc1nc(cs1)C(=NO)C(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)C=C",0,3,0,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0.499905221851]
["DB00540","CNCCC=C1c2ccccc2CCc3ccccc13",0,2,1,2,0,1,0,0,0,1,1,0,1,1,1,1,1,0,0.406203128392]
["DB00543","Clc1ccc2Oc3ccccc3N=C(N4CCNCC4)c2c1",0,1,1,2,0,1,0,0,0,1,0,0,1,1,1,1,1,0,0.117347316871]
["DB00545","CN(C)C(=O)Oc1ccc[n+](C)c1",0,1,1,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0.572941898928]
["DB00548","OC(=O)CCCCCCCC(=O)O",0,3,1,2,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0.873722788053]
["DB00550","CCCc1cc(O)nc(S)n1",0,2,1,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0.780551484398]
["DB00553","COc1c2OC(=O)C=Cc2cc3ccoc13",1,2,1,1,1,1,1,0,0,1,0,1,0,0,1,0,0,0,0]
["DB00557","OCCOCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3",0,2,0,2,0,0,0,0,0,1,1,0,0,1,1,1,1,0,0.286386176559]
["DB00566","OC(=O)C(S)C(S)C(=O)O",0,2,0,2,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0.659991426839]
["DB00573","CC(C(=O)O)c1cccc(Oc2ccccc2)c1",0,2,1,2,0,1,0,0,1,0,0,0,0,0,1,0,0,0,0.789539525085]
["DB00575","Clc1cccc(Cl)c1NC2=NCCN2",0,1,1,2,0,0,0,0,0,1,0,0,0,0,1,1,0,0,0.382105271275]
["DB00581","OCC1OC(OC2C(CO)OC(O)(CO)C2O)C(O)C(O)C1O",0,3,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.404681530953]
["DB00583","C[N+](C)(C)CC(O)CC(=O)O",0,2,1,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0.60662935851]
["DB00585","CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1",1,2,0,2,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0.553939623932]
["DB00588","CCC(=O)OC1(C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C)C(=O)SCF",0,2,0,2,0,0,0,0,0,0,0,1,1,1,1,0,0,1,0.624888527779]
["DB00590","COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)C4COc5ccccc5O4",1,2,1,2,0,0,0,0,0,0,0,0,1,1,1,1,1,1,0.418765153761]
["DB00593","CCC1(C)CC(=O)NC1=O",0,2,1,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0.780551484398]
["DB00594","NC(=N)NC(=O)c1nc(Cl)c(N)nc1N",0,2,0,2,0,1,0,0,1,0,0,0,0,0,1,0,0,0,0.680763001182]
["DB00598","CC(CCc1ccccc1)NCC(O)c2ccc(O)c(c2)C(=O)N",0,2,1,2,0,0,1,0,0,1,0,0,0,1,1,0,0,1,0.564378490084]
["DB00605","CC1=C(CC(=O)O)c2cc(F)ccc2C1=Cc3ccc(cc3)S(=O)C",0,1,0,2,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0.379982112057]
["DB00609","CCc1cc(ccn1)C(=S)N",0,2,1,2,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0.69636822143]
["DB00612","CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1",0,2,1,2,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0.861797710449]
["DB00615","COC1C=COC2(C)Oc3c(C)c(O)c4C(=C(NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(=O)C)C1C)C)C5=NC6(CCN(CC(C)C)CC6)N=C5c4c3C2=O)O",1,2,0,2,0,0,0,0,0,0,0,0,1,1,1,0,1,1,0.400718300414]
["DB00618","CN(C)C1C2CC3C(O)c4c(Cl)ccc(O)c4C(=C3C(=O)C2(O)C(=C(C(=O)N)C1=O)O)O",0,3,0,2,0,0,0,0,0,0,0,0,1,0,1,0,0,1,0.889575710209]
["DB00619","CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1",0,2,0,2,0,0,0,0,0,0,0,0,1,1,1,0,1,1,0.613777327875]
["DB00622","COC(=C1C(C(=C(C)N=C1C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])O",0,1,0,2,1,1,1,1,0,1,0,1,1,0,1,1,1,1,0]
["DB00623","OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1",0,2,0,2,1,1,0,0,0,1,1,0,0,1,1,1,1,1,0.154644147122]
["DB00630","NCCCC(O)(P(=O)(O)O)P(=O)(O)O",0,2,0,2,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0.485927757003]
["DB00636","CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1",0,2,1,1,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0.548950199772]
["DB00641","CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C12",0,2,1,2,0,0,0,0,0,0,0,1,1,1,1,0,1,1,0.601498390401]
["DB00645","CCCCOc1ccc(cc1)C(=O)CCN2CCCCC2",0,2,1,2,0,1,0,1,0,1,1,0,1,1,1,1,0,0,0.433414952361]
["DB00648","ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl",0,2,1,2,1,1,1,1,0,0,0,0,0,0,1,0,0,0,0.326266183858]
["DB00650","Nc1nc(O)c2N(C=O)C(CNc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O)CNc2n1",0,2,0,2,0,0,0,0,0,0,0,0,1,1,1,0,0,1,0.745943989155]
["DB00651","CN1C(=O)N(C)c2ncn(CC(O)CO)c2C1=O",0,2,0,2,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0.528143239442]
["DB00657","CNC1(C)C2CCC(C2)C1(C)C",0,2,1,2,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0.861797710449]
["DB00658","NCC=C.ClCC1CO1",1,1,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0.11724115891]
["DB00660","Cc1cc(C)cc(OCC2CNC(=O)O2)c1",0,2,1,2,1,1,0,0,1,0,0,0,0,1,1,0,0,0,0.475771978747]
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["DB00697","Clc1ccc2nsnc2c1NC3=NCCN3",1,2,1,2,1,0,0,0,0,0,0,0,1,0,1,1,0,0,0.401850651996]
["DB00700","COC(=O)C1CC2=CC(=O)CCC2(C)C34OC3CC5(C)C(CCC56CCC(=O)O6)C14",0,2,1,2,0,0,0,0,0,0,0,0,1,1,1,0,1,0,0.599976792962]
["DB00701","CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC2CCOC2)S(=O)(=O)c3ccc(N)cc3",0,2,1,2,0,0,0,0,1,0,0,1,1,0,1,0,1,1,0.83830141511]
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["DB00716","CCCc1c2OC(=CC(=O)c2cc3C(=O)C=C(N(CC)c13)C(=O)O)C(=O)O",0,2,0,2,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0.587591697528]
["DB00717","CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C",0,2,1,2,0,0,1,0,0,0,0,0,1,0,1,1,0,0,0.690034129765]
["DB00719","CN1CCC(=C2c3ccccc3CCc4cccnc24)CC1",0,1,1,2,1,0,0,0,0,1,1,0,1,1,1,1,1,1,0.235218039421]
["DB00725","C[N+]1(C)C2CCC1CC(C2)OC(=O)C(O)c3ccccc3",0,2,1,2,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0.517952075198]
["DB00726","CC(CN(C)C)CN1c2ccccc2CCc3ccccc13",0,1,1,2,0,0,0,0,0,1,1,0,1,1,1,1,1,0,0.28277680589]
["DB00737","Cc1cccc(CN2CCN(CC2)C(c3ccccc3)c4ccc(Cl)cc4)c1",0,2,1,2,1,1,1,0,0,1,1,0,0,1,1,0,1,0,0.136561907788]
["DB00747","CN1C2CC(CC1C3OC23)OC(=O)C(CO)c4ccccc4",0,2,1,2,0,0,0,0,0,0,1,0,1,0,1,1,0,0,0.866291730792]
["DB00748","CN(C)CCOC(c1ccc(Cl)cc1)c2ccccn2",0,1,1,2,1,0,0,0,0,1,1,0,1,1,1,1,0,0,0.244807641886]
["DB00752","NC1CC1c2ccccc2",0,2,1,2,0,1,1,0,0,0,1,0,0,0,1,0,0,0,0.682603072504]
["DB00754","CCN1C(=O)NC(C1=O)c2ccccc2",0,2,1,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0.780551484398]
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["DB00763","Cn1ccnc1S",0,2,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0.258997422655]
["DB00765","CC(N)(Cc1ccc(O)cc1)C(=O)O",0,2,1,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0.780551484398]
["DB00771","C[N+]12CCC(CC1)C(C2)OC(=O)C(O)(c3ccccc3)c4ccccc4",0,2,1,2,0,0,0,0,0,1,0,0,1,1,0,1,0,0,0.274213397046]
["DB00773","COc1cc(cc(OC)c1O)C2C3C(COC3=O)C(OC4OC5COC(C)OC5C(O)C4O)c6cc7OCOc7cc26",1,2,0,2,1,0,0,0,0,0,0,0,1,0,1,0,0,1,0.506380857464]
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["DB00779","CCN1C=C(C(=O)O)C(=O)c2ccc(C)nc12",0,2,1,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0.537909771841]
["DB00780","NNCCc1ccccc1",0,2,1,2,0,1,1,1,0,1,1,1,0,0,1,1,0,0,0.265756146164]
["DB00782","CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3ccccc13)C(C)C",0,2,1,2,0,1,0,0,0,1,0,0,1,0,0,1,1,0,0.201495193852]
["DB00784","Cc1cccc(Nc2ccccc2C(=O)O)c1C",0,2,1,2,0,1,0,1,1,0,0,0,0,0,1,0,0,0,0.684584687774]
["DB00787","Nc1nc(O)c2ncn(COCCO)c2n1",0,3,0,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0.671774960496]
["DB00790","CCCC(NC(C)C(=O)N1C2CCCCC2CC1C(=O)O)C(=O)OCC",0,2,0,2,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0.766998651394]
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["DB00804","CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2",0,1,1,2,1,1,0,0,0,1,1,1,1,0,1,1,0,0,0.183200638596]
["DB00808","CC1Cc2ccccc2N1NC(=O)c3ccc(Cl)c(c3)S(=O)(=O)N",0,2,0,2,1,1,0,0,0,0,0,0,1,1,1,1,0,0,0.278318171533]
["DB00810","OC(CCN1CCCCC1)(C2CC3CC2C=C3)c4ccccc4",0,2,1,2,0,0,0,0,0,1,1,0,0,0,1,1,0,0,0.670961082796]
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["DB00815","CCCCCCCCCCCCOS(=O)(=O)O",0,2,1,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0.780551484398]
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["DB00825","CC(C)C1CCC(C)CC1O",0,2,1,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0.780551484398]
["DB00828","CC1OC1P(=O)(O)O",0,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.404681530953]
["DB00831","CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1",0,2,1,2,1,1,1,0,1,1,1,0,0,1,1,0,1,1,0.352310270258]
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["DB00852","CNC(C)C(O)c1ccccc1",0,2,1,2,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0.76169075335]
["DB00854","CN1CCC23CCCCC2C1Cc4ccc(O)cc34",0,1,1,2,0,0,0,0,0,1,1,0,1,1,1,1,0,1,0.537520525985]
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["DB00862","CCCc1nc(C)c2c(O)nc(nn12)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC)CC4",0,2,1,2,1,0,0,1,0,0,0,1,1,0,1,0,1,1,0.47003944886]
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["DB00876","CCCCc1ncc(C=C(Cc2cccs2)C(=O)O)n1Cc3ccc(cc3)C(=O)O",0,2,0,2,0,0,0,0,0,0,0,0,0,1,1,0,1,0,0.395976578161]
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["DB00887","CCCCNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)O",0,3,0,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0.671774960496]
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["DB00897","Cc1nnc2CN=C(c3ccccc3Cl)c4cc(Cl)ccc4n12",0,3,1,2,1,1,1,1,0,0,0,0,1,0,1,1,0,0,0.330760204202]
["DB00900","OCC1CCC(O1)n2cnc3c(O)ncnc23",1,2,0,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0.458715933034]
["DB00903","CCC(=C)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl",0,2,1,2,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0.675596647087]
["DB00904","Cc1nccn1CC2CCc3c(C2=O)c4ccccc4n3C",0,2,1,2,1,1,0,0,1,1,0,0,1,1,1,1,0,1,0.502736100807]
["DB00906","Cc1ccsc1C(=CCCN2CCCC(C2)C(=O)O)c3sccc3C",0,2,0,2,0,1,0,0,0,0,0,0,1,1,1,0,1,0,0.407017006092]
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["DB00916","Cc1ncc([N+](=O)[O-])n1CCO",1,2,0,1,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0.309245524133]
["DB00917","CCCCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O",0,2,0,2,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0.766998651394]
["DB00920","CN1CCC(=C2c3ccccc3CC(=O)c4sccc24)CC1",0,1,1,2,1,0,0,0,0,1,1,0,1,1,1,1,1,0,0.112640980606]
["DB00924","CN(C)CCC=C1c2ccccc2C=Cc3ccccc13",0,1,1,2,0,1,0,0,0,1,1,0,1,1,1,1,0,0,0.330760204202]
["DB00925","CC(COc1ccccc1)N(CCCl)Cc2ccccc2",0,2,1,0,1,1,1,0,0,1,1,0,1,1,1,1,0,0,0.030580876855]
["DB00927","NC(=N)Nc1nc(CSCCC(=N)NS(=O)(=O)N)cs1",0,2,0,2,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0.437413568887]
["DB00929","CCCCC(C)(O)CC=CC1C(O)CC(=O)C1CCCCCCC(=O)OC",0,1,0,2,0,0,0,0,0,0,0,0,1,1,1,0,0,1,0.538334403685]
["DB00933","CN1CCCCC1CCN2c3ccccc3Sc4ccc(cc24)S(=O)C",0,2,1,2,0,0,0,0,1,0,1,0,0,1,1,1,1,1,0.71101802003]
["DB00934","CNCCCC12CCC(c3ccccc13)c4ccccc24",0,2,1,2,0,0,0,0,0,1,1,1,1,1,1,1,0,1,0.624074650079]
["DB00935","Cc1cc(c(O)c(C)c1CC2=NCCN2)C(C)(C)C",0,0,1,2,0,0,0,0,0,1,0,0,1,1,1,1,0,0,0.333697241119]
["DB00938","OCc1cc(ccc1O)C(O)CNCCCCCCOCCCCc2ccccc2",0,2,0,2,0,1,0,0,0,1,1,0,1,0,1,0,0,1,0.786531716193]
["DB00943","NC1=NC(=O)N(C=C1)C2CCC(CO)O2",1,2,0,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0.458715933034]
["DB00949","NC(=O)OCC(COC(=O)N)c1ccccc1",0,2,1,1,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0.437802814743]
["DB00950","CC(C)(C(=O)O)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4",0,2,0,2,0,0,0,0,0,0,0,0,1,0,1,0,0,1,0.889575710209]
["DB00951","NNC(=O)c1ccncc1",1,2,1,1,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0.240667481412]
["DB00953","CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12",0,2,0,2,0,0,0,0,0,0,1,0,1,1,1,1,0,1,0.736460544651]
["DB00957","CCC12CCC3C(CCC4=CC(=NO)CCC34)C1CCC2(OC(=O)C)C#C",0,2,1,2,1,0,0,0,0,0,0,0,1,1,1,0,0,0,0.562007628958]
["DB00960","CC(C)NCC(O)COc1cccc2[nH]ccc12",0,1,1,2,0,0,0,0,0,1,1,0,0,1,1,0,0,0,0.410449446826]
["DB00968","CC(N)(Cc1ccc(O)c(O)c1)C(=O)O",1,3,0,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0.458715933034]
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["DB01033","Sc1[nH]cnc2ncnc12",1,1,0,2,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0.166923084596]
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["DB01073","Nc1nc(F)nc2c1ncn2C3OC(CO)C(O)C3O",0,2,0,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0.671774960496]
["DB01075","CN(C)CCOC(c1ccccc1)c2ccccc2",0,1,1,2,0,1,0,0,0,1,1,0,0,1,1,1,0,0,0.235536513303]
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["DB01080","NC(CCC(=O)O)C=C",0,2,0,2,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0.76494626415]
["DB01085","CCC1C(Cc2cncn2C)COC1=O",1,1,1,2,0,0,0,0,0,0,0,1,0,0,1,1,0,0,0.148097739536]
["DB01086","CCOC(=O)c1ccc(N)cc1",0,2,1,2,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0.69636822143]
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["DB01099","Nc1nc(O)ncc1F",0,3,0,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0.671774960496]
["DB01100","Oc1nc2ccccc2n1C3CCN(CCCC(c4ccc(F)cc4)c5ccc(F)cc5)CC3",0,2,0,2,1,1,0,0,0,1,1,1,1,1,1,1,1,1,0.128812376645]
["DB01104","CNC1CCC(c2ccc(Cl)c(Cl)c2)c3ccccc13",0,2,1,2,1,1,1,0,0,0,1,0,1,1,1,0,0,0,0.464059217065]
["DB01112","CON=C(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)COC(=O)N)c3occc3",0,3,0,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0.499905221851]
["DB01114","CN(C)CCC(c1ccc(Cl)cc1)c2ccccn2",0,1,1,2,0,0,0,0,0,1,1,0,1,1,1,1,0,0,0.41494346717]
["DB01115","COC(=C1C(C(=C(C)N=C1C)C(=O)OC)c2ccccc2[N+](=O)[O-])O",0,2,1,2,1,1,0,0,0,0,0,1,1,0,1,0,1,1,0.490811023203]
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["DB01146","CN1CCC(CC1)OC(c2ccccc2)c3ccccc3",0,2,1,2,0,0,0,0,0,1,1,0,0,1,1,1,0,1,0.649906420557]
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["DB01162","COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)C4CCCO4",1,2,1,2,0,0,0,0,1,0,0,0,1,0,1,0,0,1,0.878464510305]
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["DB01168","CNNCc1ccc(cc1)C(=O)NC(C)C",0,2,1,0,0,1,1,0,0,0,0,0,0,0,1,0,0,0,0.358715133897]
["DB01170","NC(=N)NCCN1CCCCCCC1",0,2,0,2,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0.753021186546]
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["DB01223","CN1C(=O)N(C)c2[nH]cnc2C1=O.CN3C(=O)N(C)c4[nH]cnc4C3=O",0,2,0,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0.671774960496]
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["DB01275","NNc1nncc2ccccc12",1,1,1,2,0,1,0,0,0,0,0,1,0,0,1,1,0,0,0.0639144765675]
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["DB01299","COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC",0,2,0,2,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0.501639135212]
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["DB06824","NCCNCCNCCN",1,2,1,2,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0.648738682987]
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["DB08797","NC(=O)c1ccccc1O",0,2,1,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0.780551484398]
["DB08815","O=C1C2C3CCC(C3)C2C(=O)N1CC4CCCCC4CN5CCN(CC5)c6nsc7ccccc67",1,2,0,2,1,0,1,1,0,0,1,0,1,1,1,1,1,1,0.0211328183378]
["DB08816","CCCSc1nc(NC2CC2c3ccc(F)c(F)c3)c4nnn(C5CC(OCCO)C(O)C5O)c4n1",1,2,0,2,1,0,0,0,0,0,0,1,1,0,1,0,1,1,0.253158734808]
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["DB08822","CCOc1nc2cccc(C(=O)OCC3=C(C)OC(=O)O3)c2n1Cc4ccc(cc4)c5ccccc5c6noc(O)n6",1,2,0,2,0,0,0,0,0,0,0,1,1,1,1,0,1,1,0.279662839037]
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["DB08827","FC(F)(F)CNC(=O)C1(CCCCN2CCC(CC2)NC(=O)c3ccccc3c4ccc(cc4)C(F)(F)F)c5ccccc5c6ccccc16",1,2,0,2,1,0,1,0,0,1,1,1,1,1,1,0,1,1,0]
["DB08828","CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(c2)c3ccccn3)c(Cl)c1",0,2,0,2,1,0,1,1,1,0,0,1,1,1,1,0,0,0,0.225380735047]
["DB08860","OC(CC(O)C=Cc1c(nc2ccccc2c1c3ccc(F)cc3)C4CC4)CC(=O)O",0,2,0,2,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0.62336693034]
["DB08864","Cc1cc(C=CC#N)cc(C)c1Nc2ccnc(Nc3ccc(cc3)C#N)n2",0,2,0,2,0,1,0,0,0,0,0,0,1,1,1,0,1,0,0.407017006092]
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["DB08867","CN(C)c1ccc(cc1)C2CC3(C)C(CCC3(O)C(=O)C)C4CCC5=CC(=O)CCC5=C24",0,2,0,2,0,1,1,0,0,1,0,1,1,1,1,0,1,0,0.0908432126409]
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["DB08875","COc1cc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3)c2cc1OC",0,2,0,2,1,0,0,0,0,0,0,0,1,1,1,0,1,0,0.321064443776]
["DB08877","N#CCC(C1CCCC1)n2cc(cn2)c3[nH]cnc4nccc34",0,2,0,2,1,1,0,0,0,0,0,0,1,1,1,0,0,1,0.491624900903]
["DB08880","CC(=C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F)O",0,2,1,2,0,1,0,0,0,0,0,1,0,0,1,0,0,0,0.575312760054]
["DB08881","CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(cc23)c4ccc(Cl)cc4)c1F",0,2,0,2,1,1,1,1,1,0,0,1,1,1,1,0,1,0,0.0090308107989]
["DB08882","CC#CCn1c(nc2N(C)C(=O)N(Cc3nc(C)c4ccccc4n3)C(=O)c12)N5CCCC(N)C5",1,2,0,2,0,0,0,0,0,0,0,0,1,0,1,0,1,1,0.544350021467]
["DB08883","O=C1N(C=C(C=C1c2ccccc2C#N)c3ccccn3)c4ccccc4",1,2,1,2,1,0,0,1,0,0,0,0,1,0,1,0,0,0,0.38762548524]
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["DB08893","Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1",0,2,0,2,1,0,0,1,0,0,0,1,1,1,1,0,1,1,0.217631203904]
["DB08896","CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)c(F)c2)ccn1",0,1,0,2,1,1,1,0,0,0,0,0,1,1,1,0,1,0,0]
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["DB08901","CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5cccnn45)cc2C(F)(F)F)CC1",0,2,0,2,1,0,1,0,0,0,0,0,1,1,1,0,1,1,0.348630127614]
["DB08903","COc1nc2ccc(Br)cc2cc1C(c3ccccc3)C(O)(CCN(C)C)c4cccc5ccccc45",1,2,0,2,1,1,0,0,0,1,1,0,1,1,1,1,1,0,0]
["DB08906","CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)c5occc5)C(=O)SCF",0,2,0,2,0,0,0,0,0,0,0,1,1,1,1,0,1,1,0.492721866499]
["DB08907","Cc1ccc(cc1Cc2ccc(s2)c3ccc(F)cc3)C4OC(CO)C(O)C(O)C4O",1,2,0,2,1,0,0,0,0,0,0,0,1,1,1,0,0,0,0.240172077595]
["DB08909","O=C(CCCc1ccccc1)OCC(COC(=O)CCCc2ccccc2)OC(=O)CCCc3ccccc3",0,3,0,2,1,0,1,1,0,0,0,0,0,1,1,0,1,0,0.0258745405899]
["DB08910","Nc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12",1,2,0,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0.458715933034]
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["DB08912","CC(C)(C)c1nc(c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(s1)c4ccnc(N)n4",0,2,0,2,1,1,0,1,0,0,0,1,1,1,1,0,1,1,0.133447940936]
["DB08916","CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC4CCOC4",0,2,0,2,1,0,0,0,0,0,0,0,1,1,1,0,1,1,0.443641502591]
["DB08930","CC1CCOC2CN3C=C(C(=O)NCc4ccc(F)cc4F)C(=O)C(=C3C(=O)N12)O",0,2,0,2,1,0,0,0,0,0,0,0,1,0,1,0,0,1,0.719439884925]
["DB08931","COC(=O)N(C)c1c(N)nc(nc1N)c2nn(Cc3ccccc3F)c4ncccc24",1,2,0,2,1,1,1,1,0,0,0,1,1,1,1,0,1,1,0]
["DB08932","CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1c3ccc(Br)cc3",0,2,0,2,1,0,0,0,0,0,0,0,1,1,1,0,1,0,0.321064443776]
["DB08934","CC(C)OC(=O)C(C)NP(=O)(OCC1OC(N2C=CC(=O)NC2=O)C(C)(F)C1O)Oc3ccccc3",0,2,0,2,0,0,0,0,0,0,0,1,1,0,1,0,1,0,0.513776528738]
["DB08936","CN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3",0,2,1,2,0,0,0,0,0,1,1,0,0,1,1,0,0,0,0.618059032297]
["DB09020","CC(=O)Oc1ccc(cc1)C(c2ccc(OC(=O)C)cc2)c3ccccn3",0,2,1,2,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0.636919763344]
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["DB09030","CCOC(=O)NC1CCC2C(C1)CC3C(C(C)OC3=O)C2C=Cc4ccc(cn4)c5cccc(F)c5",0,2,0,2,1,1,1,1,0,0,0,1,1,1,1,0,1,1,0.0384365659592]
["DB09031","CCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C",0,1,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.305848469385]
["DB09038","OCC1OC(C(O)C(O)C1O)c2ccc(Cl)c(Cc3ccc(OC4CCOC4)cc3)c2",1,2,0,2,1,0,0,0,0,0,0,0,1,1,1,0,0,0,0.240172077595]
["DB09039","CCCCCCCC(=O)NC(CN1CCCC1)C(O)c2ccc3OCCOc3c2",0,2,0,2,0,0,0,0,0,1,1,0,1,1,1,0,0,1,0.727083258108]
["DB09042","Cn1nnc(n1)c2ccc(cn2)c3ccc(cc3F)N4CC(COP(=O)(O)O)OC4=O",0,2,0,2,0,0,0,0,0,0,0,1,1,0,1,0,0,1,0.768520248833]
["DB09048","CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c2cnc(cc2c3ccccc3C)N4CCN(C)CC4",0,2,0,2,0,0,0,0,0,0,0,0,1,1,1,0,1,1,0.613777327875]
["DB09049","COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC=C)c45",0,2,0,2,0,0,0,0,0,0,1,0,1,0,1,0,1,1,0.838655274979]
["DB09053","Nc1ncnc2c1c(nn2C3CCCN(C3)C(=O)C=C)c4ccc(Oc5ccccc5)cc4",0,2,0,2,1,0,1,1,0,0,0,0,1,1,1,1,1,0,0.0303685609333]
["DB09054","CCC(Nc1[nH]cnc2ncnc12)C3=Nc4cccc(F)c4C(=O)N3c5ccccc5",1,2,1,2,1,1,0,0,0,0,0,1,1,1,1,0,1,0,0.0115432158728]
["DB09063","CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3",0,2,0,2,1,0,0,0,1,0,0,1,1,1,1,0,1,1,0.41575734487]
["DB09065","CC(C)c1nc(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(CCC(Cc3ccccc3)NC(=O)OCc4cncs4)Cc5ccccc5)cs1",0,2,0,2,0,0,0,0,0,0,0,1,1,1,1,0,1,1,0.492721866499]
["DB09068","Cc1ccc(Sc2ccccc2N3CCNCC3)c(C)c1",0,2,1,2,1,1,0,0,0,1,1,0,0,1,1,0,1,0,0.231573282764]
["DB09071","CCC(=O)NCC1CC1c2cccc3OCCc23",1,2,1,2,1,1,1,0,0,0,0,0,1,1,1,0,0,0,0.169753963553]
["DB09072","OCCCC(=O)O",0,2,1,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0.780551484398]
["DB09073","CC(=O)C1=C(C)c2cnc(Nc3ccc(cn3)N4CCNCC4)nc2N(C5CCCC5)C1=O",0,2,0,2,0,0,0,0,0,0,0,0,1,0,1,0,1,1,0.757409048929]
["DB09074","Oc1nnc(Cc2ccc(F)c(c2)C(=O)N3CCN(CC3)C(=O)C4CC4)c5ccccc15",0,2,0,2,1,0,0,1,1,0,0,1,1,1,1,1,1,1,0.220072837004]
["DB09075","CN(C)C(=O)C1CCC(NC(=O)C(=O)Nc2ccc(Cl)cn2)C(C1)NC(=O)c3nc4CCN(C)Cc4s3",0,2,0,2,1,0,1,1,0,0,0,0,1,1,1,0,1,1,0.243675290303]
["DB09076","OC(c1ccccc1)(c2ccccc2)C34CC[N+](CCOCc5ccccc5)(CC3)CC4",0,2,0,2,0,0,0,0,0,1,0,0,0,1,0,1,1,0,0]
["DB09078","COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(=O)N",0,2,0,2,1,1,0,0,1,0,0,1,1,1,1,0,1,1,0.331574081902]
["DB09079","COC(=O)c1ccc2c(C(=Nc3ccc(cc3)N(C)C(=O)CN4CCN(C)CC4)c5ccccc5)c(O)[nH]c2c1",0,2,0,2,0,0,0,0,0,0,0,0,1,1,1,0,1,1,0.613777327875]
["DB09083","COc1cc2CCN(CCCN(C)CC3Cc4cc(OC)c(OC)cc34)C(=O)Cc2cc1OC",0,2,1,2,0,0,0,0,0,0,1,1,1,1,1,1,1,1,0.592014945897]
["DB09084","CN(C)CCCOc1nn(Cc2ccccc2)c3ccccc13",1,2,1,2,0,1,0,0,0,1,1,0,1,1,1,1,1,0,0.19314410093]
["DB09086","COc1cc(CC=C)ccc1O",0,2,1,2,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0.861797710449]
["DB09089","CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(N(C)C)c2ccccc2",0,2,1,2,1,0,0,0,0,0,1,1,1,0,1,0,1,0,0.533663453407]
["DB09090","COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC",0,2,1,2,0,0,0,0,0,0,0,0,1,1,0,1,1,1,0.364730751679]
["DB09092","CN(CCO)CC(O)Cn1cnc2N(C)C(=O)N(C)C(=O)c12",0,2,0,2,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0.62336693034]
["DB09097","CCCN1CC(CC2Cc3c(O)cccc3CC12)NS(=O)(=O)N(CC)CC",0,2,1,2,0,0,0,0,0,0,1,0,1,0,1,0,0,1,1]
["DB09101","COc1cc2N(C=C(C(=O)O)C(=O)c2cc1Cc3cccc(Cl)c3F)C(CO)C(C)C",0,2,0,2,0,0,0,0,0,0,0,0,1,0,1,0,1,1,0.757409048929]
["DB09102","COC(=O)NC(C(C)C)C(=O)N1CCCC1c2nc(c[nH]2)c3ccc(cc3)c4ccc(cc4)c5c[nH]c(n5)C6CCCN6C(=O)C(NC(=O)OC)C(C)C",0,2,0,2,1,0,1,0,1,0,0,1,1,1,1,0,1,1,0.320745969893]
["DB09110","OS(=O)(=O)CCS",0,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.404681530953]
["DB09118","CC(C)(C)C(O)C=Cc1ccc2OCOc2c1",0,2,1,1,1,1,0,0,0,0,0,1,0,0,1,0,0,0,0.162535222214]
["DB09119","CC(=O)OC1Cc2ccccc2N(C(=O)N)c3ccccc13",0,2,0,2,0,0,0,0,1,0,0,0,1,0,1,0,0,0,0.860169955049]
["DB09123","CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(O)CC#N",0,2,1,2,0,0,0,0,0,0,0,0,1,1,1,1,0,0,0.641413783687]
["DB09124","CC(=O)C1(C)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC12C",0,2,1,1,0,0,0,0,0,0,0,0,1,1,1,1,1,0,0.266605409851]
["DB09128","Oc1ccc2ccc(OCCCCN3CCN(CC3)c4cccc5sccc45)cc2n1",0,2,0,2,1,0,1,1,1,0,1,1,1,1,1,1,1,1,0.206307688078]
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["DB09561","OCC(O)COP(=O)(O)O",0,2,0,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0.671774960496]
["DB11228","COCC1OC(OC2C(COC)OC(OC3C(COC)OC(OC)C(OC)C3OC)C(OC)C2OC)C(OC)C(OC)C1OC",0,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0.272514869672]
["DB11359","COc1ccccc1O",0,2,1,1,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0.619155997892]
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["DB11363","CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N5CCC(CC5)N6CCOCC6",0,2,0,2,1,0,0,1,1,0,0,1,1,1,1,0,1,1,0.310802507559]
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["DB11574","COC(=O)NC(C(C)C)C(=O)N1CCCC1c2nc(c[nH]2)c3ccc4c(OC(c5ccccc5)n6c4cc7cc(ccc67)c8c[nH]c(n8)C9CCCN9C(=O)C(NC(=O)OC)C(C)C)c3",0,2,0,2,1,1,1,0,0,0,0,1,1,1,1,0,1,1,0.14339140327]
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["DB11614","Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc5cccnc35)CC2)c1",0,2,0,2,1,0,0,0,0,1,1,0,1,1,1,1,1,1,0.334051100989]
["DB11730","CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N4CCNCC4)nc2n1C5CCCC5",0,2,0,2,1,1,1,1,0,0,0,0,1,0,1,1,1,1,0.212394077834]
["DB11921","CC(=O)OCC(=O)C12N=C(C)OC1CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC23C",0,2,0,0,0,0,0,0,0,0,0,0,1,0,1,0,1,1,0.514767336372]
["DB12095","Cc1ccn(n1)c2cc(Cl)ccc2C(Oc3cc(nc(N)n3)c4ccc(CC(N)C(=O)O)cc4)C(F)(F)F",0,2,0,2,0,0,0,0,0,0,0,0,1,1,1,0,1,1,0.613777327875]
["DB13156","CC(O)CN(C)C.CC(O)CN(C)C.CC(O)CN(C)C.CC(=O)Nc1ccc(cc1)C(=O)O.CC(=O)Nc2ccc(cc2)C(=O)O.CC(=O)Nc3ccc(cc3)C(=O)O.OCC4OC(C(O)C4O)n5cnc6c(O)ncnc56",0,2,0,2,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0.766998651394]

{"sheet":"ChEMBL","index":1,"n_rows":2001,"n_cols":20,"rows_kept":2001,"cut":false,"hidden":false,"merged":[],"flags":["formulas_cached_only"]}
["CANONICAL_SMILES","Ames","AO","Caco-2","CARC","CYPPRO","CYP1A2i","CYP2C19i","CYP2C9i","CYP2C9s","CYP2D6i","CYP2D6s","CYP3A4i","CYP3A4s","hERG","HIA","OCT2i","P-gpi","P-gps","ADMET-score"]
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["N(=C\\c1c2ccccc2c(c2c1cccc2)/C=N/Nc1nc2c(s1)cccc2)/Nc1nc2c(s1)cccc2",1,2,0,2,1,1,1,1,0,0,0,0,0,1,1,0,1,0,0]
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["CCC(=O)[C@@H](N[C@@H](c1ccc(cc1Cl)Cl)Cn1cncc1)Nc1ccc(cc1)Cl",0,2,0,2,1,1,1,1,0,1,0,1,1,1,1,0,0,0,0]
["OC(=O)/C(=N/Nc1scc(n1)c1ccc(c(c1)Cl)Cl)/Cc1ccccc1",0,2,0,2,1,1,1,1,0,0,0,0,1,1,1,0,0,0,0.169081629798]
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["CC(=O)O[C@H]1CC[C@@H](C23C1(C)[C@@H](OC(=O)c1ccco1)C[C@@H]([C@@H]3OC(=O)c1ccccc1)C(O2)(C)C)C",0,2,0,2,0,0,0,0,0,0,0,0,1,1,1,0,1,0,0.491200269057]
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["CCCCS(=O)(=O)Nc1ccc(cc1)CNC(=O)c1sc(nc1C)c1ccc(cc1)C(F)(F)F",1,2,0,2,1,0,1,1,1,0,0,1,1,1,1,0,1,1,0.00273210511832]
["O=C1OC2(CN1Cc1cccc(c1)C(F)(F)F)CCC1([C@H](C2)CC[C@H]2[C@@H]1CCC1([C@H]2CCC1=O)C)C",0,2,0,2,0,0,1,0,0,0,0,1,1,1,1,0,1,1,0.39771049152]
["F[C@H]1C[C@H](N(C1)C(=O)Cn1cc(c2c1cccc2)C(=O)C)C(=O)NCc1cccc(c1F)Br",1,2,0,2,1,0,1,1,1,0,0,1,1,1,1,0,1,1,0.00273210511832]
["CCCCC1(CCCC)CS(=O)(=O)c2c([C@H]([C@H]1O)c1ccc(cc1)C[n+]1ccccc1)cc(cc2)N(C)C",0,2,0,2,0,0,0,0,0,0,0,0,1,1,1,0,1,1,0.613777327872]
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["O=C1NC(=O)C2(C1)C(=O)N(Cc1ccc(cc1)Br)C(=O)c1n2ccc1",0,2,0,2,1,0,0,0,0,0,0,0,1,0,1,0,0,0,0.596862826107]
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["O=C([C@@H]1[C@H](OC2([C@H]1C(=O)O)C(=O)c1c(C2=O)cccc1)c1ccc(c(c1)Cl)Cl)Nc1ccccc1",0,2,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0.524356938835]
["NCCSC(c1cccc(c1)Cl)(c1ccc(cc1)Cl)Cc1ccccc1",0,2,0,2,1,1,1,1,0,1,1,1,1,1,1,1,1,0,0]
["Clc1ccc(cc1)S(=O)(=O)c1sc2c(c1c1cnccc1F)cccn2",0,2,0,2,1,1,1,1,0,0,0,1,1,1,1,0,0,0,0.0480261684218]
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["CC(=O)Nc1cccc(c1)N1C(=O)/C(=C\\c2cccc(c2)Oc2ccccc2)/S[C@H]1c1ccccc1",1,2,0,0,1,0,1,1,0,0,0,1,1,1,1,0,1,0,0]
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["CC(=O)N[C@H](C(=O)OC[C@@H](NC(=O)c1ccccc1)Cc1ccccc1)Cc1ccccc1",0,2,0,2,1,0,0,0,0,0,0,1,1,1,1,0,1,0,0.200008982397]
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{"sheet":"WITHDRAWN","index":2,"n_rows":268,"n_cols":21,"rows_kept":268,"cut":false,"hidden":false,"merged":[],"flags":["formulas_cached_only"]}
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