Index	SMILES	Probability	Label
Compound_1	OCCCS(=O)(=O)c1cccc(c1)Oc1cccc(c1)c1c(C)cnc2c1cccc2C(F)(F)F	0.56	1.0
Compound_2	Clc1c(cccc1C(F)(F)F)CN(CC(c1ccccc1)c1ccccc1)CCCOc1ccc2c(c1)cc[nH]2	0.32	0.0
Compound_3	COC(=O)c1cnc(nc1C(F)(F)F)N1CCN(C[C@H]1C(C)C)c1ccc(c(c1)S(=O)(=O)C)F	0.12	0.0
Compound_4	Fc1cc(Oc2ccc(c(c2)n2c(C)nc3c2cccc3Cl)Cl)cc(c1)S(=O)(=O)C	0.75	1.0
Compound_5	COc1ncc(c(n1)N1Cc2c(C1C(C)C)nn(c2)c1cccc(c1)S(=O)(=O)C)F	0.45	0.0
Compound_6	FC1(F)C[C@@]21CC[C@@H](CC2)CN1CCN(C[C@@H]1c1ccccc1)c1cccc(c1)S(=O)(=O)C	0.08	0.0
Compound_7	CC([C@@H]1CN(CCN1c1ncc(cc1N)C(F)(F)F)c1ccc(c(c1)S(=O)(=O)C)F)C	0.15	0.0
Compound_8	CC(NC(=O)c1cccc(c1)Oc1cccc(c1)c1c(cnc2c1cccc2C(F)(F)F)Cc1ccccc1)C	0.75	1.0
Compound_9	OC(=O)Cc1ccc(cc1)CNc1cccc(c1)c1c(cnc2c1cccc2F)C(=O)c1ccccc1	0.02	0.0
Compound_10	COC(C(F)(F)F)c1cnc(nc1)N1CCN(C[C@H]1C(C)C)c1ccc(c(c1)S(=O)(=O)C)F	0.31	0.0
Compound_11	N#Cc1cnc(nc1C(F)(F)F)N1CCN(C[C@H]1C(C)C)c1ccc(c(c1)S(=O)(=O)C)F	0.53	1.0
Compound_12	CC([C@@H]1CN(CCN1c1ncc(c(n1)C(F)(F)F)Br)c1cccc(c1)S(=O)(=O)C)C	0.62	1.0
Compound_13	Fc1ccc(cc1S(=O)(=O)C)N1CCN(C(C1)C(C)(C)C)c1ncc(c(n1)C(F)(F)F)C(O)(C)C	0.42	0.0
Compound_14	CNS(=O)(=O)c1cccc(c1)c1ccc(cc1)c1nc2cccc(c2nc1C)C(F)(F)F	0.68	1.0
Compound_15	OCc1c(F)cc(cc1S(=O)(=O)C)c1ccc(c(c1)c1nc(oc1c1ccc(cc1)OC(F)(F)F)C(C)C)n1cc(nc1C)C(F)(F)F	0.15	0.0
Compound_16	OCc1c(F)cc(cc1S(=O)(=O)C)c1ccc(c(c1)F)n1cc(nc1C(c1c(Cl)cccc1Cl)(C)C)C(O)(C)C	0.26	0.0
Compound_17	CCCc1c(OCCCN(c2ncc(cn2)CC(=O)O)C)ccc2c1onc2C(F)(F)F	0.02	0.0
Compound_18	CCN(c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)Cc1ccccc1	0.62	1.0
Compound_19	CC([C@H]1CN(CCN1C[C@H]1CC[C@@H](OC1)C(F)(F)F)c1cccc(c1)S(=O)(=O)C)C	0.09	0.0
Compound_20	O=C(c1cccc(c1)Oc1cccc(c1)c1c(C)cnc2c1cccc2Cl)N1CCCCC1	0.31	0.0
Compound_21	OCc1c(F)cc(cc1S(=O)(=O)C)N1CCN([C@@H](C1)C(C)C)c1ncc(c(n1)C(F)(F)F)C(=O)N	0.02	0.0
Compound_22	CC([C@@H]1CN(CCN1c1ncc(c(n1)C(F)(F)F)CN1CCOCC1)c1ccc(c(c1)S(=O)(=O)C)F)C	0.04	0.0
Compound_23	OC(=O)COc1ccc(cc1)CNc1cccc(c1)c1c(cnc2c1cccc2C(F)(F)F)C(=O)c1ccccc1	0.02	0.0
Compound_24	Fc1ccc2c(c1)sc(n2)N1CCN(C[C@H]1C(C)C)c1ccc(c(c1)S(=O)(=O)C)F	0.6	1.0
Compound_25	Clc1cccc2c1ncc(c2c1cccc(c1)Oc1cccc(c1)S(=O)(=O)C)Cc1ccccc1	0.92	1.0
Compound_26	C[C@@H](N(CC(c1ccccc1)c1ccccc1)Cc1cccc(c1Cl)C(F)(F)F)CCOc1cccc(c1)C(C(=O)O)(C)C	0.01	0.0
Compound_27	CCOC(=O)c1ccc(nc1C(F)(F)F)N1CCN(C[C@H]1C(C)C)c1ccc(c(c1)S(=O)(=O)C)F	0.19	0.0
Compound_28	C#CCC(c1ccc(cc1)COc1cccc(c1)c1ccc(c2c1cc(cn2)C(=O)c1ccccc1)C(F)(F)F)(C(=O)O)CC#C	0.37	0.0
Compound_29	CC([C@@H]1CN(CCN1c1nccc(n1)C1CC1)c1ccc(c(c1)S(=O)(=O)C)F)C	0.31	0.0
Compound_30	Cc1cc(C)c(c(c1)C)S(=O)(=O)N(Cc1ccc(o1)C(F)(F)F)Cc1ccc(cc1)c1cccc(c1)S(=O)(=O)C	0.76	1.0
Compound_31	Oc1ccc2c(c1)[C@@]1(C)CCCC([C@@H]1CC2)(C)C(=O)NC(=O)[C@@]1(C)CCC[C@]2([C@H]1CCc1c2cc(cc1)O)C	0.17	0.0
Compound_32	FC(c1cccn2c1nc(c2c1cccc(c1)Oc1cccc(c1)S(=O)(=O)C)Cc1ccccc1)(F)F	0.53	1.0
Compound_33	OCc1ccc(cc1S(=O)(=O)C)N1CCN([C@@H](C1)C(C)C)c1ncc(c(n1)C(F)(F)F)COC(=O)CCCCCNC(=S)Nc1ccc2c(c1)C(=O)OC12c2ccc(cc2Oc2c1ccc(c2)O)O	0.04	0.0
Compound_34	OCc1ccc(cc1S(=O)(=O)C)N1CCN([C@@H](C1)C(C)C)c1nc(c(o1)C(O)(C)C)C(F)(F)F	0.16	0.0
Compound_35	CCCc1c(OCCCn2ncc3c2ccc(c3)CC(=O)O)ccc2c1onc2C(F)(F)F	0.12	0.0
Compound_36	OCc1cnc(nc1C(F)(F)F)N1Cc2c(C1C(C)C)nn(c2)c1cccc(c1)S(=O)(=O)C	0.3	0.0
Compound_37	CC(c1nc2c(n1c1cccc(c1)Oc1cccc(c1)S(=O)(=O)C)cccc2Cl)C	0.82	1.0
Compound_38	CC([C@@H]1CN(CCN1c1ncc(c(n1)C(F)(F)F)C(O)(C)C)c1ccc(c(c1)S(=O)(=O)C)F)C	0.37	0.0
Compound_39	CCCc1c(OCCCN(c2ncc(s2)CC(=O)O)C)ccc2c1onc2C(F)(F)F	0.05	0.0
Compound_40	OC(=O)Cc1cc(C)c(cc1C)COc1cccc(c1)c1c(cnc2c1cccc2C(F)(F)F)Cc1ccccc1	0.56	1.0
Compound_41	CC([C@@H]1CN(CCN1c1nccc(n1)C(C)C)c1cccc(c1)S(=O)(=O)C)C	0.33	0.0
Compound_42	Cc1cnc2c(c1c1cccc(c1)Oc1cccc(c1)C(O)(C)C)cccc2Cl	0.99	1.0
Compound_43	CC([C@@H]1CN(CCN1C(=O)OC(C(F)(F)F)(C)C)c1ccc(c(c1)S(=O)(=O)C)F)C	0.2	0.0