top_toxic_repellents.csv

compound_id,canonical_smiles,p_repellent,p_insecticidal,repel_lower_90,repel_upper_90,insect_lower_90,insect_upper_90,Category
LIC_01808,O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1Cl,1.0,0.920863309352518,0.4339622641509434,1.0,0.2757020190299374,1.0,Toxic Repellent
LIC_01880,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)CS(=O)(=O)C2,1.0,0.920863309352518,0.4339622641509434,1.0,0.2757020190299374,1.0,Toxic Repellent
LIC_01975,CCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,1.0,0.920863309352518,0.4339622641509434,1.0,0.2757020190299374,1.0,Toxic Repellent
LIC_02006,CC(C)CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,1.0,0.920863309352518,0.4339622641509434,1.0,0.2757020190299374,1.0,Toxic Repellent
LIC_02040,CCCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,1.0,0.920863309352518,0.4339622641509434,1.0,0.2757020190299374,1.0,Toxic Repellent
LIC_02164,CCOc1ccc(/C=C/C(=O)N(CC(C)C)CC(C)C)cc1OC,1.0,0.920863309352518,0.4339622641509434,1.0,0.2757020190299374,1.0,Toxic Repellent
LIC_02593,Cc1cccc(-n2nc3c(c2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CS(=O)(=O)C3)c1C,1.0,0.920863309352518,0.4339622641509434,1.0,0.2757020190299374,1.0,Toxic Repellent
LIC_02602,Cc1nn(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1S(=O)(=O)N1CCOCC1,1.0,0.920863309352518,0.4339622641509434,1.0,0.2757020190299374,1.0,Toxic Repellent
LIC_02774,O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2)c1ccc(Cl)c([N+](=O)[O-])c1,1.0,0.920863309352518,0.4339622641509434,1.0,0.2757020190299374,1.0,Toxic Repellent
LIC_02789,Cc1nn(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1S(=O)(=O)N(C)c1ccccc1,1.0,0.920863309352518,0.4339622641509434,1.0,0.2757020190299374,1.0,Toxic Repellent
LIC_00888,COc1ccc(S(=O)(=O)C2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc1,1.0,0.875,0.4339622641509434,1.0,0.22983870967741937,1.0,Toxic Repellent
LIC_01098,Cc1nn(CC(O)COc2ccc3ccccc3c2)c(C)c1Cl,1.0,0.875,0.4339622641509434,1.0,0.22983870967741937,1.0,Toxic Repellent
LIC_01133,CCOC(=O)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2O)CC1,1.0,0.875,0.4339622641509434,1.0,0.22983870967741937,1.0,Toxic Repellent
LIC_01244,CCn1c(C)[n+](CC)c2c(F)c(C(F)(F)F)c(F)c(F)c21,1.0,0.875,0.4339622641509434,1.0,0.22983870967741937,1.0,Toxic Repellent
LIC_01922,CC1(C)CC(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC(C)(C)N1,1.0,0.875,0.4339622641509434,1.0,0.22983870967741937,1.0,Toxic Repellent
LIC_02082,Cc1nc2ncccc2c(=O)n1-c1ccc(F)c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1,1.0,0.875,0.4339622641509434,1.0,0.22983870967741937,1.0,Toxic Repellent
LIC_02304,O=C(Nc1ccc(Oc2ccnc(C(=O)O)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1,1.0,0.875,0.4339622641509434,1.0,0.22983870967741937,1.0,Toxic Repellent
LIC_02452,COc1cc2c(cc1OC)CN(C(=O)CSc1nc3sc4c(c3c(=O)n1-c1ccccc1)CCCCC4)CC2,1.0,0.875,0.4339622641509434,1.0,0.22983870967741937,1.0,Toxic Repellent
LIC_02471,Cc1ccc(-n2ncc3c(=O)n(NC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)cnc32)cc1C,1.0,0.875,0.4339622641509434,1.0,0.22983870967741937,1.0,Toxic Repellent
LIC_02540,O=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)C2)c1ccc(Cl)c([N+](=O)[O-])c1,1.0,0.875,0.4339622641509434,1.0,0.22983870967741937,1.0,Toxic Repellent
LIC_02545,Cc1cccc(-n2nc3c(c2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CS(=O)C3)c1C,1.0,0.875,0.4339622641509434,1.0,0.22983870967741937,1.0,Toxic Repellent
LIC_02549,Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CS(=O)(=O)C3)cc1,1.0,0.875,0.4339622641509434,1.0,0.22983870967741937,1.0,Toxic Repellent
LIC_02564,COc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)CCN(C(C)=O)C3,1.0,0.875,0.4339622641509434,1.0,0.22983870967741937,1.0,Toxic Repellent
LIC_02574,O=C(Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2)c1ccc(Cl)c([N+](=O)[O-])c1,1.0,0.875,0.4339622641509434,1.0,0.22983870967741937,1.0,Toxic Repellent
LIC_02576,CC(=O)c1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2C)CCN(C(C)=O)C4)cc1,1.0,0.875,0.4339622641509434,1.0,0.22983870967741937,1.0,Toxic Repellent
LIC_02603,COc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2C)CCN(C(C)=O)C4)cc1,1.0,0.875,0.4339622641509434,1.0,0.22983870967741937,1.0,Toxic Repellent
LIC_02618,CCOc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(C)cc2)CCN(C(C)=O)C4)cc1,1.0,0.875,0.4339622641509434,1.0,0.22983870967741937,1.0,Toxic Repellent
LIC_02619,CCOc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCN(C(C)=O)C4)cc1,1.0,0.875,0.4339622641509434,1.0,0.22983870967741937,1.0,Toxic Repellent
LIC_02636,CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4ccc(F)cc4F)n(-c4ccc(F)c(Cl)c4)c(=O)c23)C1,1.0,0.875,0.4339622641509434,1.0,0.22983870967741937,1.0,Toxic Repellent
LIC_02687,Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1,1.0,0.875,0.4339622641509434,1.0,0.22983870967741937,1.0,Toxic Repellent
LIC_02707,O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1,1.0,0.875,0.4339622641509434,1.0,0.22983870967741937,1.0,Toxic Repellent
LIC_02732,O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1,1.0,0.875,0.4339622641509434,1.0,0.22983870967741937,1.0,Toxic Repellent
LIC_02741,CCN1/C(=C/C=C2/C=C(/C=C/c3sc4ccc(OC)cc4[n+]3CC)COC2)Sc2ccc(OC)cc21,1.0,0.875,0.4339622641509434,1.0,0.22983870967741937,1.0,Toxic Repellent
LIC_02745,O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1ccc([N+](=O)[O-])cc1Cl,1.0,0.875,0.4339622641509434,1.0,0.22983870967741937,1.0,Toxic Repellent
LIC_02748,CC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc12,1.0,0.875,0.4339622641509434,1.0,0.22983870967741937,1.0,Toxic Repellent
LIC_02772,O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CSC2)c1ccc(Cl)c([N+](=O)[O-])c1,1.0,0.875,0.4339622641509434,1.0,0.22983870967741937,1.0,Toxic Repellent
LIC_02797,CCN1/C(=C/C=C2\CC(C)CC(/C=C/c3sc4cc(Cl)ccc4[n+]3CC)=C2c2ccc(OC)cc2)Sc2cc(Cl)ccc21,1.0,0.875,0.4339622641509434,1.0,0.22983870967741937,1.0,Toxic Repellent
LIC_02888,Cc1nc2ncccc2c(=O)n1-c1ccc(F)c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1,1.0,0.875,0.4339622641509434,1.0,0.22983870967741937,1.0,Toxic Repellent
LIC_00001,CC(C)N1CC[C@@]2(C[C@H]3CC[C@@H](C2)N3)OC1=O,1.0,0.8727272727272727,0.4339622641509434,1.0,0.22756598240469206,1.0,Toxic Repellent
LIC_00044,OCCc1cn(-c2cc(C(F)(F)F)ccc2Cl)nn1,1.0,0.8727272727272727,0.4339622641509434,1.0,0.22756598240469206,1.0,Toxic Repellent
LIC_00218,Cc1ccc(OCC(=O)N2CCC(CN3CCN(C)CC3C)CC2)cc1,1.0,0.8727272727272727,0.4339622641509434,1.0,0.22756598240469206,1.0,Toxic Repellent
LIC_00287,Cn1nc(C2CCCN(C(=O)CN3C(=O)CCC3=O)C2)n(-c2ccccc2)c1=O,1.0,0.8727272727272727,0.4339622641509434,1.0,0.22756598240469206,1.0,Toxic Repellent
LIC_00306,Cc1nn(S(=O)(=O)N(C)C)c(C)c1Br,1.0,0.8727272727272727,0.4339622641509434,1.0,0.22756598240469206,1.0,Toxic Repellent
LIC_00326,Cn1ccnc1SCC1CCN(S(=O)(=O)CCN2C(=O)CCCC2=O)CC1,1.0,0.8727272727272727,0.4339622641509434,1.0,0.22756598240469206,1.0,Toxic Repellent
LIC_00350,Oc1c(Cl)c(C(F)(F)F)nn1-c1ccccc1,1.0,0.8727272727272727,0.4339622641509434,1.0,0.22756598240469206,1.0,Toxic Repellent
LIC_00355,Cn1c(C(F)(F)F)nn(CCNS(=O)(=O)CCN2C(=O)CCCC2=O)c1=O,1.0,0.8727272727272727,0.4339622641509434,1.0,0.22756598240469206,1.0,Toxic Repellent
LIC_00362,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(N3C(=O)CCC3=O)cc1)CSC2,1.0,0.8727272727272727,0.4339622641509434,1.0,0.22756598240469206,1.0,Toxic Repellent
LIC_00390,Cc1ccc(S(=O)(=O)NCCn2nc(C)c(Cl)c2C)cc1C,1.0,0.8727272727272727,0.4339622641509434,1.0,0.22756598240469206,1.0,Toxic Repellent
LIC_00397,Cc1nn(CC(O)COc2ccc3c(c2)CCC3)c(C)c1Br,1.0,0.8727272727272727,0.4339622641509434,1.0,0.22756598240469206,1.0,Toxic Repellent
LIC_00402,O=C(CN1C(=O)CCC1=O)N1CCC(Oc2nc3c(Cl)cccc3s2)CC1,1.0,0.8727272727272727,0.4339622641509434,1.0,0.22756598240469206,1.0,Toxic Repellent