Index	SMILES	Probability	Label
Compound_1	CN(CCC=C1c2ccccc2CCc2c1cccc2)C	0.0	0.0
Compound_2	Nc1nc(N)c2c(n1)nc(c(n2)c1ccccc1)N	0.17	0.0
Compound_3	CCOC(=O)N1CCC(=C2c3ccc(cc3CCc3c2nccc3)Cl)CC1	0.0	0.0
Compound_4	NC(=O)N1c2ccccc2C=Cc2c1cccc2	0.01	0.0
Compound_5	COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C	0.01	0.0
Compound_6	CN[C@H]1CC[C@H](c2c1cccc2)c1ccc(c(c1)Cl)Cl	0.99	1.0
Compound_7	Fc1ccc(c(c1)F)C(Cn1cncn1)(Cn1cncn1)O	0.01	0.0
Compound_8	CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F	0.0	0.0
Compound_9	COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)O)C	0.02	0.0
Compound_10	Nc1ccc(cc1)S(=O)(=O)Nc1nccs1	0.98	1.0
Compound_11	N[C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCn2c(C1)nnc2C(F)(F)F	0.0	0.0
Compound_12	CN1CCC[C@H]1c1cccnc1	0.0	0.0
Compound_13	Fc1cc2c(cc1N1CCNCC1)n(cc(c2=O)C(=O)O)C1CC1	0.0	0.0
Compound_14	OC(COc1cccc2c1cccc2)CNC(C)C	0.0	0.0
Compound_15	CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O	0.0	0.0
Compound_16	CN(CCC(c1ccccn1)c1ccc(cc1)Br)C	0.0	0.0
Compound_17	O=C1CC[C@H](N1C)c1cccnc1	0.01	0.0
Compound_18	OC(=O)C(c1cccc(c1)C(=O)c1ccccc1)C	0.01	0.0
Compound_19	COc1ccc2c(c1)c(CC(=O)O)c(n2C(=O)c1ccc(cc1)Cl)C	0.07	0.0
Compound_20	COc1ccc(cc1)[C@@H]1Sc2ccccc2N(C(=O)[C@@H]1OC(=O)C)CCN(C)C	0.0	0.0
Compound_21	CN1CCN(CC1)c1c(F)cc2c3c1OCC(n3cc(c2=O)C(=O)O)C	0.0	0.0
Compound_22	Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1	0.0	0.0
Compound_23	CN(CCC(c1ccccn1)c1ccc(cc1)Cl)C	0.0	0.0
Compound_24	Cn1cnc2c1c(=O)n(C)c(=O)n2C	0.0	0.0
Compound_25	Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1	0.0	0.0
Compound_26	CN(CCOC(c1ccccc1)c1ccccc1)C	0.0	0.0
Compound_27	CC(Cc1ccc(cc1)C(C(=O)O)C)C	0.97	1.0
Compound_28	O=C1Nc2ccc(cc2C(=NC1O)c1ccccc1)Cl	0.0	0.0
Compound_29	N#Cc1ccc2c(c1)COC2(CCCN(C)C)c1ccc(cc1)F	0.98	1.0
Compound_30	Nc1ccc(cc1)S(=O)(=O)Nc1nccc(n1)C	0.01	0.0
Compound_31	OC(=O)C(c1ccc(cc1)C(CCCN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)O)(C)C	0.0	0.0
Compound_32	Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1	0.0	0.0
Compound_33	CN(CC(C1(O)CCCCC1)c1ccc(cc1)O)C	0.0	0.0
Compound_34	COc1ccc(cc1)C(C1(O)CCCCC1)CN(C)C	0.0	0.0
Compound_35	NCC1(CCCCC1)CC(=O)O	0.0	0.0
Compound_36	NCCC(c1ccccc1)Oc1ccc(cc1)C(F)(F)F	0.02	0.0
Compound_37	CNCCC(c1ccccc1)Oc1ccc(cc1)C(F)(F)F	0.98	1.0
Compound_38	N#CNC(=NC)NCCSCc1nc[nH]c1C	0.0	0.0
Compound_39	Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C	0.01	0.0
Compound_40	OC(=O)COCCN1CCN(CC1)C(c1ccc(cc1)Cl)c1ccccc1	0.0	0.0
Compound_41	Clc1ccc(cc1)C(=O)NCCc1ccc(cc1)OC(C(=O)O)(C)C	0.0	0.0
Compound_42	COc1ncnc(c1)NS(=O)(=O)c1ccc(cc1)N	0.12	0.0
Compound_43	CN/C(=C\N(=O)=O)/NCCSCc1ccc(o1)CN(C)C	0.0	0.0
Compound_44	O=CC[C@H]1C[C@@H](C)C(=O)/C=C/C(=C/[C@@H]([C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)N(C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@](C1)(C)O)O)C)O)CC)CO[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1OC)OC)O)/C	0.01	0.0
Compound_45	OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl	0.01	0.0
Compound_46	CCN(CC(=O)Nc1c(C)cccc1C)CC	0.01	0.0
Compound_47	OCCn1c(C)ncc1N(=O)=O	0.01	0.0
Compound_48	CN([C@@H]1C(=O)C(=C([C@@]2([C@H]1[C@@H](O)[C@@H]1[C@@H](C)c3cccc(c3C(=C1C2=O)O)O)O)O)C(=O)N)C	0.97	1.0
Compound_49	COc1cc(Cc2cnc(nc2N)N)cc(c1OC)OC	0.11	0.0
Compound_50	Cc1ccc(c(c1)OCCCC(C(=O)O)(C)C)C	0.01	0.0
Compound_51	COc1c(OC)ncnc1NS(=O)(=O)c1ccc(cc1)N	0.04	0.0
Compound_52	Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C	0.13	0.0
Compound_53	CC(=O)Nc1ccc(cc1)O	0.99	1.0
Compound_54	CN(C(=N)N=C(N)N)C	0.01	0.0
Compound_55	CN([C@@H]1C(=O)C(=C([C@@]2([C@H]1C[C@H]1C(=C(O)c3c([C@@]1(C)O)cccc3O)C2=O)O)O)C(=O)N)C	0.0	0.0
Compound_56	O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)Cl	0.99	1.0
Compound_57	ClC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CCl)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)Cl	0.06	0.0
Compound_58	OC(=O)C(Oc1ccc(cc1)Cl)(C)C	0.04	0.0
Compound_59	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@H]([C@@]2(O[C@]3(O[C@@]1(C)[C@H](O)[C@H]3C)[C@H](C)C2)C)O[C@@H]1O[C@H](C)C[C@@H]([C@H]1O)N(C)C	0.29	0.0
Compound_60	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@H]([C@@H](O2)C)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)OC	0.53	1.0
Compound_61	CN([C@@H]1C(=O)C(=C([C@@]2([C@H]1[C@@H](O)[C@H]1C(=C(O)c3c([C@@]1(C)O)cccc3O)C2=O)O)O)C(=O)N)C	0.97	1.0
Compound_62	Clc1ccc(c(c1)O)Oc1ccc(cc1Cl)Cl	1.0	1.0
Compound_63	COCCOCO/N=C/1\[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H]1C)O)(C)O)CC)C	0.0	0.0