SID,SMILES,-log10(Maximum_Recommended_Daily_Dose-Human [mmol/kg-bw/day])
48415500,CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCC(=O)O,2.1417877425480896
48415501,CC(=O)CC(C1=CC=C(C=C1)[N+](=O)[O-])C2=C(C3=CC=CC=C3OC2=O)O,3.2471452052692893
48415502,CC(=O)NC1=CC=C(C=C1)O,0.4804738867412574
48415503,CC(=O)NC1=CC=CC=C1,1.4318886655417273
48415504,CC(=O)NC1=NN=C(S1)S(=O)(=O)N,1.1241166718535796
48415505,CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2,1.1131343641903568
48415506,CC(=O)NO,0.6527304973433059
48415507,CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO,1.6144330470236434
48415508,CC(=O)[N-]S(=O)(=O)C1=C(C=CC(=C1)N)S(=O)(=O)C2=CC=C(C=C2)N.[Na+],0.76849218110383
48415509,CC(=O)NC1=C(C=C(C(=C1I)C(=O)O)I)I,0.7457468695831626
48415510,CC(=O)NC(CS)C(=O)O,1.2127067575082975
48415511,CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CCC7C8=CC(=O)OC8)O)C)C)C)C)OC(=O)C)O,5.384416045654941
48415512,CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C,3.3377333876046875
48415513,CC1=CC(=C(C(=C1C=CC(=CC=CC(=CC(=O)O)C)C)C)C)OC,2.416879474122478
48415514,CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)N(C)C)O,2.4781221530935387
48415515,CC1=CC=C(C=C1)C(=CCN2CCCC2)C3=CC=CC(=N3)C=CC(=O)O,2.8153994115154006
48415516,C1=NC2=C(N1COCCO)NC(=NC2=O)N,1.2287256767496793
48415517,C1=NC2=C(N1)C(=NC=N2)N,0.9546496341365898
48415518,C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O,2.125873765102146
48415519,C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O,3.4041324718693393
48415520,C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O,3.018161920207789
48415521,CCN(CC)CCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2,1.618282201093483
48415522,CC1=CC=CC=C1N2C(=NC3=C(C2=O)C=C(C=C3)N)CF,2.4522474405044976
48415523,CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC,1.299936950229121
48415524,CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O,2.6522407820695317
48415525,CC(C)CC1C(=O)N(C(=S)N1)CC=C,0.7249144912227938
48415526,C=CCOC1=C(C=C(C=C1)CC(=O)O)Cl,2.1326509722449436
48415527,CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C=O)O,4.636192537589286
48415528,C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN,2.572241325209759
48415529,CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C,5.125630104377906
48415530,CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCN3C(=O)N(N=N3)CC)COC,3.2304668581107725
48415531,C=CCN(C1=C(C=CC=C1Cl)Cl)C2=NCCN2,2.307765753377392
48415532,C=CCC1(C(=O)NC(=O)NC1=O)CC=C,1.796064631732221
48415533,C1=C2C(=NC=NC2=O)NN1,1.0100432081629034
48415534,CC12CCC3C(C1CCC2(CC=C)O)CCC4=CCCCC34,3.0798730198047273
48415535,CCC(=O)OC1(CCN(CC1C)C)C2=CC=CC=C2,2.718269138672369
48415536,CC(=O)C1CCC2C1(CC(=O)C3C2CCC4C3(CCC(C4)O)C)C,2.692456898239945
48415537,CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4,3.2669111213471216
48415538,CCCCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O,6.5495922953529
48415539,CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C,1.589599037029287
48415540,C1C2CC3CC1CC(C2)(C3)N,1.3555722434094448
48415541,C1=CC(=CC=C1NN=C(N)N)N=NC(=S)N,3.1525538228661625
48415542,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC2=CC=CC=C2Cl.[Cl-].[Cl-],2.561522523358407
48415543,C1CC(CCC1NCC2=CC(=CC(=C2N)Br)Br)O,2.276579631219544
48415544,CC1(C(N2C(S1)C(C2=O)N=CN3CCCCCC3)C(=O)O)C,1.3363612557119373
48415545,C(CN)CNCCSP(=O)(O)O,0.9399295071801034
48415546,C1C(C(C(C(C1NC(=O)C(CCN)O)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)O)N,1.5915124217181165
48415547,C(CCC(=O)O)CCN,-0.18318155189586652
48415548,C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N,4.723214319152254
48415549,CCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)N,1.1432922510313654
48415550,C1=CC(=CC=C1C(=O)NCC(=O)O)N,1.2882206004288943
48415551,C1=CC(=C(C=C1N)O)C(=O)O,-0.11595315296112046
48415552,CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I,1.3832577946191724
48415553,CC(=O)NC1=CC=C(C=C1)C=NNC(=S)N,1.975510227457454
48415554,CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31,1.7441415927411557
48415555,CC(C)C1=CC2=C(C=C1)OC3=NC(=C(C=C3C2=O)C(=O)O)N,2.07670364115547
48415556,CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN,3.3888749223932226
48415557,CCN(CC)CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O,2.0288364513190666
48415558,C1CN(CCN1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl,1.4966274755747773
48415559,CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)C.O.O.O,1.2247398955221263
48415560,CC(CC1=CC=CC=C1)N,2.1309966383406422
48415561,CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O,2.789617263926142
48415562,CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C,0.777660774685701
48415563,C1=CN=CC=C1C2=CNC(=O)C(=C2)N,2.3972402728304942
48415564,COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C=CC=CC3=NC4=CC=CC=C42,2.0843543276626746
48415565,CC(C)CCON=O,1.3697582910770922
48415566,CCC(C)CON=O,1.3697582910770922
48415567,CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C#N,4.2446939090275775
48415568,C1=CN2C3C(C(C(O3)CO)O)OC2=NC1=N,1.051541064040387
48415569,CC12CCC3C(C1CCC2O)CC=C4C3(CCC(C4)O)C,2.0651169140227017
48415570,CCOC(=O)C1(CCN(CC1)CCC2=CC=C(C=C2)N)C3=CC=CC=C3,2.0246780428229725
48415571,COC1=CC=C(C=C1)C2C(=O)C3=CC=CC=C3C2=O,1.7028853940231952
48415572,CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C.[Br-],2.161183010476032
48415573,C1CN=C(N1)CN(CC2=CC=CC=C2)C3=CC=CC=C3,1.7248545615115318
48415574,CN1CCC2=CC=CC3=C2C1CC4=C3C(=C(C=C4)O)O,2.2043187612948656
48415575,CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C3=CC=CC=C3,1.8095422346341539
48415576,CC(C)C1(C(=O)NC(=O)NC1=O)CC=C,1.89618260069309
48415577,CN1CCC=C(C1)C(=O)OC,3.6684309987970236
48415578,C(CC(C(=O)O)N)CN=C(N)N,-0.4579197256161993
48415579,CC(C)(C)NCC(CSC1=NC(=CS1)C2=CC=C(S2)C(=O)N)O,3.0475625937384554
48415580,C(C(C1C(=C(C(=O)O1)O)O)O)O,0.2458191446266792
48415581,C(C(C(=O)O)N)C(=O)O,0.1241866111602424
48415582,CC(=O)OC1=CC=CC=C1C(=O)O,0.43152604689372914
48415583,COC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F,3.4386898711020786
48415584,CC(C1CCC(C(O1)OC2C(C(C(C(C2O)N(C)C(=O)CN)OC)O)N)N)N,1.783855218931884
48415585,CC(C1CCC(C(O1)OC2C(C(C(C(C2O)NC)OC)O)N)N)N,1.717999075495105
48415586,CN1CCCC(=C(C2=CC=CS2)C3=CC=CS3)C1,1.7410444151723465
48415587,CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC,1.9030448227143273
48415588,CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O,1.902985768821967
48415589,C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O,0.9904428807736264
48415590,C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C.C1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)S(=O)(=O)[O-],3.395668087034179
48415591,CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3,5.337607695935843
48415592,C[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)[O-],3.785855823444119
48415593,C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N,1.0802578926239994
48415594,CCCC1C(=O)N2C3=C(C=CC(=C3)C)N=C(N2C1=O)N(C)C.O.O,1.049711105112879
48415595,CC(=O)OCC1C(C(C(O1)N2C(=O)NC(=O)C=N2)OC(=O)C)OC(=O)C,0.33927583292634655
48415596,CN1CCC(=C2C3=CC=CC=C3CCC4=C2N=CC=C4)CC1,3.9405539748503333
48415597,CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-],1.7439223840911737
48415598,CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl,3.458096404315438
48415599,CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCNC4=O)C(=O)O)C,0.6641631346449017
48415600,CC1C(C(=O)N1S(=O)(=O)O)NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=N2)N,0.5150698233759998
48415601,C1=CC(=CC=C1C(CC(=O)O)CN)Cl,2.2058732023265195
48415602,CCN(CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CC3=CC=CC=C3)CCO,1.1088579916159038
48415603,CCC1(C(=O)NC(=O)NC1=O)CC,1.2652721588880265
48415604,CCN(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O,3.339010320157055
48415605,CCOC(=O)C(CCC1=CC=CC=C1)NC2CCC3=CC=CC=C3N(C2=O)CC(=O)O,2.5040146543486825
48415606,CN(C)CCCOC1(CCCCCC1)CC2=CC=CC=C2,1.4615821174058443
48415607,C1=CC=C(C=C1)CC2NC3=C(C=C(C(=C3)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N2,3.1022651730629813
48415608,CC1=C(C(C(=C(N1)C)C(=O)OC2CCCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC,3.579923722620212
48415609,CC(=O)NC1=CC=C(C=C1)OC(=O)C2=CC=CC=C2OC(=O)C,0.37211514396818324
48415610,CC(C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)Cl)C(=O)O,1.4796108039075921
48415611,C1=CC(=C(C(=C1CNNC(=O)C(CO)N)O)O)O,1.8879013001627467
48415612,CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)Br)O)Br,1.9284825113371404
48415613,CCOC(=O)C1=CC=C(C=C1)N,2.1388062286865557
48415614,CNCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24,2.396810142559181
48415615,CCCCNC1=CC=C(C=C1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC,1.7808505099620229
48415616,CC(CC1=CC=CC=C1)N(C)CC2=CC=CC=C2,1.9811040296152829
48415617,CCN(CC)C(=O)C1CN2CCC3=CC(=C(C=C3C2CC1OC(=O)C)OC)OC,2.9867834603755594
48415618,C1=CC=C(C=C1)CSCC2=NS(=O)(=O)C3=CC(=C(C=C3N2)Cl)S(=O)(=O)N,2.1129766038537348
48415619,CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4,3.487745308995123
48415620,C1=CC=C(C=C1)CO,1.3350075342185173
48415621,C[N+](C)(CCOC1=CC=CC=C1)CC2=CC=CC=C2,0.7887192320358708
48415622,C[N+](C)(CCOC1=CC=CC=C1)CC2=CC=CC=C2.C1=CC=C2C=C(C(=CC2=C1)C(=O)O)[O-],1.026790839300287
48415623,CC(C)COCC(CN(CC1=CC=CC=C1)C2=CC=CC=C2)N3CCCC3,1.7399954316907094
48415624,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,4.030901070516169
48415625,CNCCC1=CC=CC=N1,2.231069015225276
48415626,C[N+](C)(C)CC(=O)[O-],1.1480839792748803
48415627,CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C,3.4177047720982814
48415628,CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)O)C)O)F)C,3.461896503712
48415629,CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)OC(=O)C(C)C)C)O)F)C,3.526845994993384
48415630,CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)OC(=O)C5=CC=CC=C5)C)O)F)C,3.519886653549828
48415631,CCCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)C(=O)COC(=O)CC,3.5387536593214826
48415632,CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)OC(=O)CC,3.526845994993384
48415633,CCCCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)C(=O)CO,3.5020425401453683
48415634,CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O,2.6636163243794004
48415635,C1=C(NN=C1)CCN,2.346919724897611
48415636,CC(C[N+](C)(C)C)OC(=O)N.[Cl-],1.7713045650531645
48415637,CNC(=NC)NCC1=CC=CC=C1,1.7261333180251963
48415638,CC(CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O,2.7132000928888207
48415639,C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2,4.865497771585787
48415640,C1CCN(CC1)CCC(C2=CC=CC=C2)(C34CCC(C3)C=C4)O,3.1923736579255744
48415641,CC(=O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC(=O)C)C3=CC=CC=N3,3.160037020366739
48415642,CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O,2.9900309796662774
48415643,CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)C(CNC(C)(C)C)O)OC(=O)C3=CC=C(C=C3)C,4.096016286597812
48415644,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C3=CC=CC=C3,4.357615618935033
48415645,CC[N+](C)(C)CC1=CC=CC=C1Br.CC1=CC=C(C=C1)S(=O)(=O)[O-],1.9184042863080966
48415646,CN(CC1=CC(=CC(=C1N)Br)Br)C2CCCCC2,2.672248844940689
48415647,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,2.5932554937650973
48415648,CN(C)CCOC(C1=CC=CC=C1)C2=CC=C(C=C2)Br,2.1261326593347807
48415649,C(Br)(Br)Br,1.004717648458577
48415650,C1CN(CCC1(C2=CC=C(C=C2)Br)O)CCCC(=O)C3=CC=C(C=C3)F,2.702929218991764
48415651,CN(C)CCC(C1=CC=C(C=C1)Br)C2=CC=CC=N2,2.9020558611359055
48415652,CC1=NN=C2N1C3=C(C=C(S3)Br)C(=NC2)C4=CC=CC=C4Cl,4.975017927711477
48415653,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+],2.638529040151278
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