NR-AR float64 0 1 ⌀ | NR-AR-LBD float64 0 1 ⌀ | NR-AhR float64 0 1 ⌀ | NR-Aromatase float64 0 1 ⌀ | NR-ER float64 0 1 ⌀ | NR-ER-LBD float64 0 1 ⌀ | NR-PPAR-gamma float64 0 1 ⌀ | SR-ATAD5 float64 0 1 ⌀ | SR-HSE float64 0 1 ⌀ | SR-MMP float64 0 1 ⌀ | SR-p53 float64 0 1 ⌀ | mol_id stringlengths 4 8 | smiles stringlengths 2 322 | SR-ARE float64 0 1 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
null | null | null | null | null | null | null | null | 0 | null | null | TOX2635 | CC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX2981 | CCOc1c(N2CCOCC2)cnn(C)c1=O | 0 |
1 | 0 | 0 | null | null | 0 | null | 0 | null | 0 | 0 | TOX2630 | COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1 | null |
0 | null | 0 | null | null | 0 | null | null | 1 | null | 0 | TOX24971 | c1cc(C(c2ccc(OCC3CO3)cc2)c2ccc(OCC3CO3)cc2)ccc1OCC1CO1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27055 | CC1=CCCC(C)(C)C12CCC(C)O2 | null |
0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27050 | C=C(C)[C@@H]1CCC2=CC(=O)C[C@@H](C)[C@]2(C)C1 | 0 |
0 | 0 | 0 | 1 | null | 0 | 0 | 0 | null | 0 | 0 | TOX27052 | C=C(C)[C@@H]1CCC2=CCC[C@@H](C)[C@]2(C)C1 | 1 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 | 1 | TOX1181 | O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1 | 1 |
0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | TOX24029 | Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7581 | C1=CCCC=CCCC=CCC1 | 0 |
0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7584 | c1ccc2sc(SN(C3CCCCC3)C3CCCCC3)nc2c1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26321 | C=CCN1CCc2nc(N)sc2CC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26099 | COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26093 | O=c1[nH]c2cc(C(F)(F)F)c(N3CCOCC3)cc2n(CP(=O)(O)O)c1=O | 0 |
0 | 0 | 1 | 1 | null | 0 | null | 1 | null | 1 | null | TOX26092 | CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21 | 1 |
0 | 0 | 0 | 1 | null | 0 | null | null | 0 | null | 0 | TOX26091 | CC1(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)OCc2ccccc2-n2cccc21 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26090 | c1cc2c(c(N3CCNCC3)c1)OCCO2 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26097 | CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O | null |
null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26094 | COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13 | 0 |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | null | 0 | 0 | TOX3005 | C1CNCCN1.C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21302 | C=C(C)C(=O)OCCOC1CC2CC1C1C=CCC21 | 0 |
1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | null | 0 | 0 | TOX25967 | O=C1c2c(O)cccc2[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX25969 | CC(=O)N[C@H]1[C@@H](O[C@@H]2C(C(=O)[O-])C[C@@H](O[C@@H]3[C@@H](CO)O[C@H](OC4C(C(=O)[O-])O[C@@H](OC5[C@H]6CO[C@H](O6)[C@H](NS(=O)(=O)[O-])[C@H]5O)[C@H](O)[C@H]4O)[C@H](NC(C)=O)[C@H]3C)[C@H](O)[C@H]2O)O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2OC(C(=O)[O-])=C[C@H](O)[C@H]2O)[C@@H]1O | null |
0 | 0 | 1 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX21047 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | null |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | null | 0 | 0 | TOX21046 | CC#CCC(C)[C@H](O)/C=C/C1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24563 | O=[PH]1Oc2ccccc2-c2ccccc21 | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24568 | O=C1CCCCCCCCCCC(=O)OCCO1 | 0 |
0 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 1 | TOX2629 | O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7200 | c1cc(-c2ccncc2)ccn1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2524 | O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | TOX28682 | COc1cc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc(OC)c1OC | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28683 | O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCN(CCO)CC1 | null |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | TOX28685 | CN(CC(=O)N1CCOCC1)Cc1c(Cl)cccc1NC(=O)c1ccccc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | TOX28689 | O=C(Nc1ccc(/C=C/c2ccc(NC(=O)c3cc(S(=O)(=O)O)c4cccnc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1cc(S(=O)(=O)O)c2cccnc2c1O | null |
0 | null | 0 | null | null | null | null | null | null | 1 | null | TOX14566 | CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H]([NH2+]C)[C@H](C)O4)[C@H](C)O3)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2.O=C([O-])c1ccccc1 | null |
0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | TOX22080 | CCOP(=S)(OCC)Oc1cc(-c2ccccc2)on1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | null | null | TOX22083 | CC1(C)[C@@H](C(=O)OCc2coc(Cc3ccccc3)c2)[C@H]1/C=C1\CCSC1=O | 1 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26795 | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(N)n3CCO)CS[C@H]12)c1csc(N)n1 | null |
0 | null | 0 | null | null | null | null | null | null | null | null | TOX26792 | C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX26799 | O=c1cc(O)c(Cl)c[nH]1 | 0 |
0 | null | 0 | null | null | 0 | null | 0 | 0 | 1 | null | TOX4276 | C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1 | 1 |
0 | null | 1 | null | null | 0 | null | 0 | 1 | 1 | null | TOX5513 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1 | null |
0 | null | null | 0 | null | null | 0 | 0 | 1 | 1 | null | TOX21681 | O=[N+]([O-])c1ccc(O/N=C/c2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1 | null |
0 | 0 | null | null | 0 | 0 | null | 0 | null | null | 0 | TOX26177 | CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26179 | COc1nccnc1NS(=O)(=O)c1ccc(N)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX469 | O=C1c2ccccc2CN2C(=O)c3ccccc3CN12 | null |
0 | 0 | 0 | null | 0 | null | 0 | 0 | null | null | null | TOX10707 | C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6CC(O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1 | null |
0 | null | 0 | null | 0 | 0 | 0 | null | 1 | null | null | TOX29377 | O=C1C=CC(=O)N1 | 0 |
1 | 1 | 0 | null | 1 | null | 0 | 0 | 0 | 0 | 0 | TOX26677 | CC[N+]1(CCOC(=O)C(O)(c2ccccc2)c2ccccc2)CCCCC1 | null |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3748 | CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX3743 | CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.O=C(O)c1cccnc1 | null |
0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | null | TOX3746 | COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12 | 1 |
null | 0 | null | null | 1 | 0 | 0 | 1 | 0 | null | 0 | TOX13390 | COc1cc(/C=C/c2ccccc2)oc(=O)c1 | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25570 | CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 | TOX25573 | CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)[O-])O3)O2)O1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25574 | CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX12622 | Cc1cc(=O)[nH]o1 | 0 |
0 | 0 | 1 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | TOX2432 | c1ccc2c(c1)ccc1c3ccccc3ccc21 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX25795 | C[C@@H]1C(=O)N=C2Nc3cccc(Cl)c3CN21 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX25796 | CCCN1CCC[C@@H](c2cccc(O)c2)C1 | null |
0 | 0 | 1 | null | null | 0 | null | 0 | 0 | null | 0 | TOX25798 | O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX2657 | CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2658 | NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX24223 | O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1 | null |
null | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX24221 | CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 0 |
0 | 0 | null | 0 | 1 | 1 | 0 | 0 | 0 | null | 0 | TOX7633 | CC(C)(C)c1cc(CCC(=O)OCC(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O | 0 |
0 | 0 | 1 | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 | TOX4159 | CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1 | 1 |
0 | null | 0 | 0 | 0 | 0 | null | 0 | null | 0 | null | TOX28567 | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C | null |
0 | 1 | 1 | null | 0 | null | 1 | 1 | 1 | null | 1 | TOX26307 | CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1 | 1 |
0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | null | 0 | TOX26305 | COc1cc2c(cc1OC)C(C(C(=O)N(CCc1ccc(OC)c(OC)c1OC)CCc1ccc(OC)c(OC)c1OC)c1ccccc1)=NCC2 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX3195 | Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26130 | CNc1c2c(nn1C)CCCC2 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX26563 | c1ccc(CNCCNCc2ccccc2)cc1 | 0 |
null | null | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX5969 | C1COC1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX21494 | O=C(Nc1ccc(F)cc1F)c1cccnc1Oc1cccc(C(F)(F)F)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2785 | CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25496 | CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX25493 | COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC | 0 |
0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | null | null | TOX25490 | Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 | null |
0 | 0 | 1 | null | 0 | 0 | 0 | 0 | null | null | 0 | TOX25498 | CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1685 | CC1=CC(=O)CC(C)(C)C1=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3427 | NC1=NC(=O)C(c2ccccc2)O1 | 0 |
0 | 0 | 0 | null | null | 0 | null | 0 | null | null | null | TOX3425 | Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1 | null |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7222 | CC1=CCC(=C(C)C)CC1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25948 | CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN | null |
0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | null | TOX25943 | Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 | null |
0 | 0 | null | null | null | 0 | null | 1 | null | 0 | null | TOX25944 | O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@H]1CCCCN31 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX25945 | CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1 | 0 |
0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX20222 | COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)c2ncccc2OCC(F)(F)F)n1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX25639 | O=C(O)c1ccc(OCCn2ccnc2)cc1 | null |
0 | null | 1 | 1 | 0 | null | 0 | 0 | 1 | 0 | null | TOX25631 | c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1 | null |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | null | 0 | 0 | TOX28969 | CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C(c5cccnc5)[C@@]4(C)CC[C@@H]32)C1 | null |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | TOX25637 | Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N | null |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | null | TOX25635 | CN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 | 1 |
null | null | null | 0 | null | 0 | 0 | 0 | 0 | null | 0 | TOX5534 | Cc1coc2c1CCC(C)C2 | 0 |
0 | null | null | null | null | 0 | null | 0 | null | null | 1 | TOX26880 | COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@H]21)N3C)OCO4 | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31499 | O=C(CCOCCOCCOCCOCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27799 | CC1NCCOC1c1ccccc1 | 0 |
0 | null | 0 | 0 | 1 | 0 | 0 | 0 | null | 0 | 0 | TOX27797 | O=C(O)CCC(=O)O.c1ccc(C2(c3ccccc3)CC2C2=NCCN2)cc1 | null |
0 | null | null | null | 1 | null | null | null | 0 | null | null | TOX27796 | O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1 | null |
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