Index	SMILES	Probability	Label
Compound_1	N(Cc1ccccc1)Cc1ccccc1	0.34	0.0
Compound_2	Cc1ccc(cc1)C(=O)c1ccccc1	0.75	1.0
Compound_3	O=C(c1ccccc1)CC(=O)c1ccccc1	0.92	1.0
Compound_4	CCCCCCCCCCCCN	0.8	1.0
Compound_5	Nc1nc(N)nc(n1)c1ccccc1	0.94	1.0
Compound_6	Cc1cccc(c1N)C	0.98	1.0
Compound_7	Oc1ccc2c(c1)ccc(c2)C(=O)O	0.99	1.0
Compound_8	O=C(Cc1ccccc1)Cc1ccccc1	0.88	1.0
Compound_9	CCCCCCCCCCCCCCN	0.8	1.0
Compound_10	CCCCC(CNCC(CCCC)CC)CC	0.88	1.0
Compound_11	CCCCCC/C=C/CCCCCCCC(=O)OC	0.93	1.0
Compound_12	OCCCCCCCCCCCCCCCC(=O)O	0.59	1.0
Compound_13	OC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O	0.29	0.0
Compound_14	O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C([2H])([2H])[2H])ccc1O	0.35	0.0
Compound_15	C/C(=C\C=C\C(=C\C(=O)O)\C)/C=C/C1=C(C)CCCC1(C)C	0.02	0.0
Compound_16	CCCCCCCCCCCCCCCC(=O)NCCO	0.37	0.0
Compound_17	CC(Cc1ccc(cc1)O)NCC(c1cc(O)cc(c1)O)O	0.0	0.0
Compound_18	O=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2NCC3)ccc1OC([2H])([2H])[2H])O	0.05	0.0
Compound_19	N#CC[C@]1(O)CC[C@@H]2[C@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@H]21	0.19	0.0
Compound_20	O=CNc1cc(ccc1O)C(CNC(Cc1ccc(cc1)OC)C)O	0.0	0.0
Compound_21	O=Cc1c(O)c(C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)c(c(c1C)Cl)O	0.35	0.0
Compound_22	O=C(c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)NCC1CCCCN1	0.0	0.0
Compound_23	OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@H]2[C@H]1C[C@@H](C1=CC(=O)CC[C@]21C)F)(C)C	0.02	0.0
Compound_24	CC(=CCCC1(C)C=Cc2c(O1)cc(cc2O)C)C	0.41	0.0
Compound_25	CCCc1cc2OC(C)(CCC=C(C)C)C=Cc2c(c1)O	0.27	0.0
Compound_26	CCCCCC(c1ccc(c(c1)O)[C@H]1CCC[C@H](C1)O)(C)C	0.4	0.0
Compound_27	CCCCCc1cc(O)c2c(c1)OC(c1c2cc(C)cc1)(C)C	0.25	0.0
Compound_28	CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)CC(C(C(C([2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H]	0.23	0.0
Compound_29	CCCCCCCCn1sccc1=O	0.76	1.0
Compound_30	CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)C)c(c2)F	0.0	0.0
Compound_31	O=C[C@@H]([C@H]([C@H]([C@H](O)C)O)O)O	0.2	0.0
Compound_32	OC[C@H]([C@H]([C@@H](C(=O)CO)O)O)O	0.26	0.0
Compound_33	O=C1C(=C1c1ccccc1)c1ccccc1	0.88	1.0
Compound_34	CCCCCCCCOc1ccc(cc1)C(=O)O	0.98	1.0