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train · 216 rows

molecule_index stringlengths 8 8	smiles stringlengths 3 37	formula stringlengths 4 10
MOL_0001	CCCCC1=CC=CC=C1	C10H14
MOL_0002	CCCCOCCCC	C8H18O
MOL_0003	CCC[N+](=O)[O-]	C3H7NO2
MOL_0004	C1=CC=C(C=C1)CCCBr	C9H11Br
MOL_0005	C[C@H]([C@@H](C(=O)O)N)O	C4H9NO3
MOL_0006	CC(C)CC=O	C5H10O
MOL_0007	CC(C)(C=C)O	C5H10O
MOL_0008	CC(C)CC#N	C5H9N
MOL_0009	CCC(C#N)C#N	C5H6N2
MOL_0010	C1CCCC1	C5H10
MOL_0011	CCCCC(C(=O)O)Br	C6H11BrO2
MOL_0012	CC(=O)OCCCCCl	C6H11ClO2
MOL_0013	C=C(CCl)Cl	C3H4Cl2
MOL_0014	C1COCCOCCOCCOCCOCCO1	C12H24O6
MOL_0015	C1COCCO1	C4H8O2
MOL_0016	C1COCOC1	C4H8O2
MOL_0017	CN(C)C(=O)N(C)C	C5H12N2O
MOL_0018	CC(C)(CCC(=O)O)C(=O)O	C7H12O4
MOL_0019	CC(C)(CC(=O)O)CC(=O)O	C7H12O4
MOL_0020	CC(=O)CC(OC)OC	C6H12O3
MOL_0021	CC(C)(C)C(C)(C)C	C8H18
MOL_0022	CCOC(=O)C(C)Br	C5H9BrO2
MOL_0023	CCCCCCN	C6H15N
MOL_0024	CC(C)(C)CC(=O)O	C6H12O2
MOL_0025	CC(C)COC(=O)C	C6H12O2
MOL_0026	CCOC(=O)CC#N	C5H7NO2
MOL_0027	CC(=O)C=C	C4H6O
MOL_0028	CCOC(=O)CO	C4H8O3
MOL_0029	C(CC#N)C#N	C4H4N2
MOL_0030	CC(=O)N	C2H5NO
MOL_0031	CC1=C(C(=C(C(=C1C)C)C)C)C	C12H18
MOL_0032	CC1=CC(=C(C(=C1)C)C)C	C10H14
MOL_0033	CC1=C(C(=C(C=C1)C)C)C	C10H14
MOL_0034	CC1=CC(=C(C=C1C)C)C	C10H14
MOL_0035	CC1=CC(=C(C=C1)C)C	C9H12
MOL_0036	CC1=C(C(=CC=C1)C)C	C9H12
MOL_0037	CC1=CC(=CC(=C1)C)C	C9H12
MOL_0038	C#CC1=CC(=CC(=C1)C#C)C#C	C12H6
MOL_0039	COC1=C(C(=CC=C1)OC)OC	C9H12O3
MOL_0040	C1=CC=C(C(=C1)O)O	C6H6O2
MOL_0041	C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(=O)O)O	C14H12O3
MOL_0042	COC(C1=CC=CC=C1)OC	C9H12O2
MOL_0043	C1=CC=C(C=C1)C(Cl)Cl	C7H6Cl2
MOL_0044	C1=CC(=CC=C1C2=CC=C(C=C2)Br)Br	C12H8Br2
MOL_0045	C1=CC(=CC=C1Br)Br	C6H4Br2
MOL_0046	CCCC(=O)OC(=O)CCC	C8H14O3
MOL_0047	CCC(=O)OCCOC(=O)CC	C8H14O4
MOL_0048	CCOC(=O)CCC(=O)OCC	C8H14O4
MOL_0049	C(CBr)Br	C2H4Br2
MOL_0050	CC(C(=O)OC)C(=O)OC	C6H10O4
MOL_0051	CC(OC(=O)C)OC(=O)C	C6H10O4
MOL_0052	COC(=O)CCC(=O)OC	C6H10O4
MOL_0053	CC(=O)OCCOC(=O)C	C6H10O4
MOL_0054	CCOC(=O)C(=O)OCC	C6H10O4
MOL_0055	CCC(=O)OC(=O)CC	C6H10O3
MOL_0056	CCOC(=O)OCC	C5H10O3
MOL_0057	CC(=O)CCC(=O)C	C6H10O2
MOL_0058	CCC(=O)OC	C4H8O2
MOL_0059	C1=CC=C(C=C1)CNCC2=CC=CC=C2	C14H15N
MOL_0060	C1=CC=C(C=C1)C(=O)C(=O)C2=CC=CC=C2	C14H10O2
MOL_0061	CCOC=O	C3H6O2
MOL_0062	CC(=O)CC(=O)OC(C)(C)C	C8H14O3
MOL_0063	CCCC(=O)C1=CC=CC=C1	C10H12O
MOL_0064	CC(C=O)C1=CC=CC=C1	C9H10O
MOL_0065	CCC(=O)C1=CC=CC=C1	C9H10O
MOL_0066	CC(=O)CC1=CC=CC=C1	C9H10O
MOL_0067	CC(C1=CC=CC=C1)O	C8H10O
MOL_0068	CCOC(=O)C	C4H8O2
MOL_0069	C1=CC=C(C=C1)CCO	C8H10O
MOL_0070	C1=CC=C2C=C(C=CC2=C1)Cl	C10H7Cl
MOL_0071	CC1=CC2=CC=CC=C2C(=C1)C	C12H12
MOL_0072	CC1=C2C=CC=C(C2=CC=C1)C	C12H12
MOL_0073	C1=CC=C(C=C1)CN	C7H9N
MOL_0074	C1COC=C1	C4H6O
MOL_0075	C1C=CCO1	C4H6O
MOL_0076	CCOC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C	C13H17NO4
MOL_0077	CC(=O)N[C@@H](CCC(=O)O)C(=O)O	C7H11NO5
MOL_0078	CC(=O)N[C@@H](CC(=O)O)C(=O)O	C6H9NO5
MOL_0079	C1C2CC3CC1CC(C2)C3	C10H16
MOL_0080	C1=CC=C(C=C1)CC#N	C8H7N
MOL_0081	C=CCN	C3H7N
MOL_0082	CCOC(C=C)OCC	C7H14O2
MOL_0083	C(CC(=O)O)[C@@H](C(=O)O)N	C5H9NO4
MOL_0084	CC(=O)NC1CCSC1=O	C6H9NO2S
MOL_0085	C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N	C11H12N2O2
MOL_0086	CNC[C@@H](C1=CC(=C(C=C1)O)O)O	C9H13NO3
MOL_0087	CC(=O)N[C@@H](CS)C(=O)O	C5H9NO3S
MOL_0088	C[C@@H]([C@H](C1=CC=CC=C1)O)NC	C10H15NO
MOL_0089	C1=CC=C(C=C1)CBr	C7H7Br
MOL_0090	C1CCC(=O)NCC1	C6H11NO
MOL_0091	C1CCC(=NO)C1	C5H9NO
MOL_0092	CN1CCOCC1	C5H11NO
MOL_0093	C1=CC=C2C(=C1)C3=CC=CC=C3C4=CC=CC=C24	C18H12
MOL_0094	C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O	C14H8O2
MOL_0095	C1=CC=C(C=C1)CO	C7H8O
MOL_0096	C1=CC=C2C(=C1)C=CS2	C8H6S
MOL_0097	CC1=CN=CN1	C4H6N2
MOL_0098	CCCC1=CC=CS1	C7H10S
MOL_0099	CC(=O)C1=CC=CS1	C6H6OS
MOL_0100	C1=COC(=C1)C(=O)O	C5H4O3