Index	SMILES	Probability	Label
Compound_1	Fc1ccc(cc1)N1CCN(CC1)CCCC(=O)NC1c2ccccc2SCc2c1cccc2	0.01	0.0
Compound_2	OCCN1CCNCC1	0.18	0.0
Compound_3	Clc1ccc2c(c1)c(cn2c1ccc(cc1)F)C1CCN(CC1)CCN1CCNC1=O	0.0	0.0
Compound_4	O=C(N1CCC(CC1)C=C(c1ccccc1)c1ccccc1)CCCCCCCCc1cccnc1	0.05	0.0
Compound_5	O=C1NCN(C21CCN(CC2)CC1COc2c(O1)cccc2)c1ccccc1	0.0	0.0
Compound_6	Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Br	0.0	0.0
Compound_7	O=NN1CCCCC1	0.41	0.0
Compound_8	O=C1C(=C(C1=O)NC/C=C\COc1nccc(c1)CN1CCCCC1)N	0.0	0.0
Compound_9	C1CCN(CC1)Cc1cccc(c1)OCCCNc1nc2c(s1)cccc2	0.09	0.0
Compound_10	OCCN(c1nc(N2CCCCC2)c2c(n1)c(nc(n2)N(CCO)CCO)N1CCCCC1)CCO	0.0	0.0
Compound_11	S=C(N1CCCCC1)SSSSSSC(=S)N1CCCCC1	0.64	1.0
Compound_12	O=C1CCCCCCCCCCCCCCO1	0.96	1.0
Compound_13	O=C1CCCCCCCCCCCC(=O)OCCO1	0.86	1.0
Compound_14	O=C1CCCCCCCCCCC=CCCC1	0.99	1.0
Compound_15	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1	0.0	0.0
Compound_16	OS(=O)(=O)NC1CCCCC1	0.04	0.0
Compound_17	C1CCC(CC1)NC1CCCCC1	0.29	0.0
Compound_18	S=C(NC1CCCCC1)NC1CCCCC1	0.55	1.0
Compound_19	O[C@@H]1C[C@H]2[C@@H]([C@H]1/C=C/[C@H](C1CCCCC1)O)C/C(=C/c1cccc(c1)C(=O)[O-])/O2	0.44	0.0
Compound_20	O=C1CCCCCN1	0.06	0.0
Compound_21	ON=C1CCCCC1	0.53	1.0
Compound_22	C1OC1C1CCC2C(C1)O2	0.8	1.0
Compound_23	Clc1ccc2c(c1)CCc1c(C2=C2CCNCC2)nccc1	0.0	0.0
Compound_24	O=C1CCCc2c1cc1ccc3c4c1c2ccc4ccc3	0.99	1.0
Compound_25	O=C(C(c1ccccc1)(c1ccccc1)O)OC1C[C@@H]2CC[C@H](C1)[N+]12CCCC1	0.01	0.0
Compound_26	OCC1CCC(CC1)CO	0.97	1.0
Compound_27	OC(=O)C1CCC(CC1)C(=O)O	0.34	0.0
Compound_28	O=CC1CCC=CC1	0.9	1.0
Compound_29	O=c1oc2ccccc2c(c1C1CCCc2c1cccc2)O	0.89	1.0
Compound_30	ClC1=C(Cl)C2(C(C1(Cl)C1C2COS(=O)(=O)OC1)(Cl)Cl)Cl	0.97	1.0
Compound_31	NCC[C@@H](C(=O)N[C@@H]1C[C@H](N)[C@H]([C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)N)O)O)O[C@H]1O[C@H](CN)CC[C@H]1N)O	0.01	0.0
Compound_32	N#C/C(=C\1/SCC(S1)c1ccccc1Cl)/n1cncc1	0.1	0.0
Compound_33	O1CC1COc1ccc(cc1)C(C(c1ccc(cc1)OCC1OC1)c1ccc(cc1)OCC1OC1)c1ccc(cc1)OCC1OC1	0.87	1.0
Compound_34	O1CC1COc1cccc(c1)OCC1OC1	0.88	1.0
Compound_35	O=c1n(CC2OC2)c(=O)n(c(=O)n1CC1OC1)CC1OC1	0.01	0.0
Compound_36	ClCC1CO1	0.16	0.0
Compound_37	ClC1(Cl)CS(=O)(=O)CC1(Cl)Cl	0.9	1.0
Compound_38	Nc1ncnc2c1ncn2CCOCP(=O)(O)O	0.12	0.0
Compound_39	c1csc(c1)SSc1cccs1	0.98	1.0
Compound_40	c1csc(c1)c1ccc(s1)c1cccs1	0.97	1.0
Compound_41	Fc1ccc(c(c1)Br)C(=O)NS(=O)(=O)/C=C/c1cccs1	0.84	1.0
Compound_42	N#Cc1ccncc1	0.96	1.0
Compound_43	Oc1ccc2c3c1ccc1c3c(cc2)ccc1	1.0	1.0
Compound_44	c1ccc2c(n1)c1ncccc1cc2	0.61	1.0