Analog ID	Similarity score	SMILES	Selection options Mcule | MolPort | All | None
MolPort-042-684-234	1	CC(CC=C(C)C)C(C)=CCO
MolPort-046-766-038	1	[2H]\C(CO)=C(\C([2H])([2H])[2H])C([2H])([2H])CC=C(C)C
MolPort-006-112-129	1	CC(C)=CCCC(C)=CCO
MolPort-003-928-873	1	CC(C)=CCC\C(C)=C/CO
MolPort-042-684-234	1	CC(CC=C(C)C)C(C)=CCO
MolPort-001-769-751	1	CC(C)=CCC\C(C)=C\CO
MolPort-046-766-038	1	[2H]\C(CO)=C(\C([2H])([2H])[2H])C([2H])([2H])CC=C(C)C
MCULE-1367764897	1	C(O)(=O)C1C=CC(=CC=1)O
MCULE-4218919872	0.97	OC(C1=C2C(C=CC=C2)=C(O)C=C1)=O
MCULE-1857214652	0.97	C12=CC=CC(O)=C1C=CC=C2C(O)=O
MCULE-8997323102	0.97	O=C(C1C=CC=C2C=1C=C(C=C2)O)O
MCULE-2900979171	0.97	[Na+].C1(C=CC(O)=CC=1)C([O-])=O
MCULE-6591947606	0.97	C1=C(C=CC2=CC=CC(O)=C12)C(O)=O
MolPort-039-242-546	0.95	CC(C)=CCCC(C)=C(C)CO
MolPort-039-242-546	0.95	CC(C)=CCCC(C)=C(C)CO
MolPort-039-339-196	0.91	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO
MolPort-046-766-041	0.91	[2H]C([2H])([2H])C(=CCC\C(C)=C\CC\C(C)=C\CO)C([2H])([2H])[2H]
MolPort-044-193-319	0.91	CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO
MolPort-044-193-319	0.91	CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO
MolPort-003-665-932	0.91	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO
MolPort-046-158-494	0.91	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CO
MolPort-027-720-799	0.91	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO
MolPort-006-116-336	0.91	CC(C)=CCCC(C)=CCCC(C)=CCO
MolPort-027-720-799	0.91	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO
MolPort-001-769-747	0.91	CC(C)=CCC\C(C)=C\CC\C(C)=C\CO
MolPort-039-339-196	0.91	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO
MolPort-003-665-772	0.91	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO
MolPort-046-158-494	0.91	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CO
MolPort-046-766-041	0.91	[2H]C([2H])([2H])C(=CCC\C(C)=C\CC\C(C)=C\CO)C([2H])([2H])[2H]
MCULE-9710774046	0.89	C(O)(=O)C1C=CC(=C(C)C=1)O
MCULE-4376220579	0.89	C1(C=C(C(O)=C(C)C=1)C)C(O)=O
MCULE-4871945782	0.88	C(O)(=O)C1C=CC2=C(C=CC(O)=C2)C=1
MCULE-9873907838	0.87	C1(C(O)=O)C(O)=CC(=CC=1O)O
MCULE-2477279031	0.87	C1(=CC=C(C=C1C)O)C(O)=O
MCULE-8964889860	0.87	C(O)(=O)C1=CC=C(C(O)=C1)O
MCULE-8411449236	0.87	C1(C=CC(=CC=1O)O)C(O)=O
MCULE-5368262482	0.87	C(OC)(=O)C1C=CC(=CC=1)O
MCULE-9675424040	0.86	C12C=CC(=CC=1C=CC=C2C(O)=O)O
MCULE-4193677899	0.86	OC1=CC=CC(O)=C1.OC(C1=CC=CC=C1)=O
MCULE-2450622052	0.86	O=C(C1C=C2C(C=CC(=C2)O)=CC=1)O
MCULE-6697709540	0.85	C12C(C=CC=C1)=C(O)C=CC=2C(OC)=O
MCULE-1064203595	0.85	O=C(C1C=CC=C2C=1C=C(C=C2)O)OC
MCULE-4402897242	0.85	[Na+].[O-]C1C=CC(C(=O)OC)=CC=1
MCULE-4039067194	0.85	C([O-])(C1=C(O)C=C(O)C=C1O)=O.[K+]
MCULE-9186038381	0.85	C1(C(OC)=O)=C2C(C(O)=CC=C2)=CC=C1
MCULE-6806137604	0.85	C1C(O)=CC(C)=C(C(O)=O)C=1C
MCULE-7627915900	0.85	C(O)(=O)C1=CC=C(C=C1)OC
MCULE-2715180362	0.85	C1(C=O)C(O)=CC=C(C=1)C(O)=O
MCULE-1623982025	0.85	[Na+].C1(C=CC(=CC=1O)O)C(=O)[O-]
MCULE-5640096727	0.85	C(O)(=O)C1C=CC(=C(CO)C=1)O
MolPort-039-052-614	0.84	C\C(CC\C=C(/C)CCC=C(CO)CO)=C/CC\C=C(/C)CC\C=C(/C)CCC=C(CO)CO
MolPort-039-052-614	0.84	C\C(CC\C=C(/C)CCC=C(CO)CO)=C/CC\C=C(/C)CC\C=C(/C)CCC=C(CO)CO
MCULE-4907732481	0.83	C12C(=CC=CC=1C(O)=O)C=CC(OC)=C2
MCULE-1552954312	0.83	C1(O)C(O)=CC(=CC=1O)C(O)=O
MCULE-2361312239	0.83	COC1C2C=CC=C(C(O)=O)C=2C=CC=1
MCULE-1155406232	0.83	C12=CC=C(C=C1C=CC(O)=C2C)C(O)=O
MCULE-8183013546	0.83	C1(C(=O)O)=CC=CC=C1O.C=O
MCULE-9355450041	0.83	[N+]([H])([H])([H])[H].C([O-])(=O)C1=CC=CC=C1O
MCULE-4020231266	0.83	C1(C=CC(=C2C=CC=CC=12)OC)C(O)=O
MCULE-8407868694	0.83	C1(=CC=CC=C1O)C(O)=O
MolPort-046-508-334	0.83	CCCCCC=CCO
MolPort-003-896-115	0.83	CCCCC\C=C\CO
MolPort-046-508-334	0.83	CCCCCC=CCO
MCULE-8837486794	0.82	C1C=C2C(C(O)=C(C(O)=O)C=C2)=CC=1C
MCULE-4985914989	0.82	C1(=CC2=CC=C(C=C2C(O)=C1)C)C(O)=O
MCULE-2483299934	0.82	C1=C(O)C(C=O)=CC(CO)=C1
MCULE-3607182166	0.81	C(O)(=O)C1C=CC=C(O)C=1
MCULE-3211614773	0.81	C1(C(O)=O)=C(O)C=C2C(C=CC=C2)=C1
MCULE-9774378658	0.81	OC(C1=C(O)C2=C(C=CC=C2)C=C1)=O
MCULE-6830189735	0.81	C1(=C(O)C=CC2=CC=CC=C12)C(O)=O
MCULE-8457226759	0.81	OC(C1C=CC=C2C=1C(=CC=C2)O)=O
MCULE-4906467392	0.80	C(OCC)(=O)C1C=CC(=CC=1)O
MCULE-8665297037	0.80	C1(C(=O)O)=CC(=C(O)C=C1C)O
MCULE-5749310287	0.80	C1(O)C(O)=CC(=CC=1O)C(=O)[O-].[Na+]
MCULE-1143839155	0.80	C1(C=CC(=C(C)C=1O)O)C(O)=O
MCULE-7483859772	0.80	C1(C(O)=O)C=C(C=C(C)C=1O)C(O)=O
MCULE-2715104358	0.80	C(O)(=O)C1=CC=C(C=C1)OCC
MCULE-1659406510	0.80	OC(C1=CC(C(O)=O)=C(O)C=C1)=O
MCULE-4780936161	0.80	C1(=CC(=CC=C1O)C=O)C(O)=O
MCULE-6764344404	0.80	C(O)(=O)C1=CC(CO)=CC=C1O
MCULE-3010957407	0.79	O=C(C1C(C)=C(C)C(O)=CC=1)O
MCULE-2706678981	0.79	C(O)(=O)C1C=CC(=CC=1)OC(C)C
MCULE-8176501140	0.79	OC(C1C=C(O)C2C=CC=CC=2C=1)=O
MCULE-4925309953	0.79	C1(O)=C2C(C=C(O)C=C2)=CC=C1C(O)=O
MCULE-8042546089	0.79	[Na+].C([O-])(=O)C1=CC=CC(O)=C1
MCULE-9133006477	0.79	C1(C(O)=O)C(O)=CC2=C(C=C(C=C2)O)C=1
MCULE-3942629189	0.79	C(=O)(OCC1C=CC=CC=1)C1=CC=C(C=C1)O
MCULE-3788300475	0.79	O=CC1=CC=C(C=C1)O
MCULE-7651752053	0.79	CC(OC1=CC=C(C(O)=O)C=C1)(C)C
MCULE-5858576352	0.79	O=C(C1C(C)=CC(O)=C(C)C=1)O
MCULE-2634918730	0.79	CC1=CC(C(O)=O)=C(O)C(C)=C1
MCULE-6594456778	0.79	C1(C(O)=CC2C(=CC=CC=2)C=1)C(=O)[O-].[Na+]
MCULE-9721171462	0.79	O=C(C1C=CC(OCC)=C2C=1C=CC=C2)O
MCULE-4633975543	0.79	C(=O)(C1C=CC(=CC=1)O)OC(C)C
MCULE-7256555418	0.79	[O-]C1C=CC(C(=O)OCC)=CC=1.[Na+]
MCULE-9115150332	0.79	C1(C(O)=O)C(O)=CC(=C(CO)C=1)O
MCULE-1114504762	0.79	C1(=C(C=CC=C1O)O)C(O)=O
MCULE-6235547307	0.79	O=C(C1C=CC(O)=CC=1)OC(C)(C)C
MCULE-8536039620	0.79	C1(C(O)=O)=C2C(C=CC=C2)=CC(O)=C1
MCULE-5696684135	0.79	CC1=CC(C(O)=O)=C(O)C=C1
MolPort-046-196-137	0.79	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)=CCO
MolPort-028-617-184	0.79	CC(C)CCCC(C)CCCC(C)CCC\C(C)=C/CO
MolPort-003-926-403	0.79	CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CO
MolPort-028-747-847	0.79	CCCCCCCC\C=C\CO
MolPort-019-992-228	0.79	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CO
MolPort-028-617-184	0.79	CC(C)CCCC(C)CCCC(C)CCC\C(C)=C/CO
MolPort-028-747-847	0.79	CCCCCCCC\C=C\CO
MolPort-019-992-228	0.79	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CO
MolPort-046-196-137	0.79	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)=CCO
MolPort-003-960-106	0.79	CCCCCC\C=C/CO
MolPort-006-112-671	0.79	OCC=C1CCCCC1
MolPort-006-111-087	0.79	CC(C)CCCC(C)CCCC(C)CCCC(C)=CCO
MCULE-2769836529	0.78	C1(C=O)=CC(CO)=C(C=C1O)O
MCULE-5336529746	0.77	OC(C1C=CC2C=CC(=CC=2C=1O)O)=O
MCULE-2756789462	0.77	C(OC)(=O)C1=CC=C(C(C)=C1)O
MCULE-8417027292	0.77	C1(O)C(=C(O)C=CC=1C(O)=O)C(O)=O
MCULE-6366909615	0.77	C1C(O)=CC=C(C(=O)O)C=1C(=O)O
MCULE-5364202477	0.77	C1(C(O)=O)C(O)=CC2=C(C=CC=C2)C=1O
MCULE-8893871849	0.77	O=C(C1C=C(C)C(O)=C(C)C=1)OC
MCULE-5293633377	0.77	C(O)(=O)C1=CC=C(C=C1)OC1=CC=C(C=C1)C(O)=O
MCULE-4110698487	0.77	O=C(C1C=CC(OC2C=CC(C)=CC=2)=CC=1)O
MCULE-7890756003	0.77	C1(C=CC=C(C)C=1O)C(O)=O
MCULE-6293106254	0.77	C(O)(=O)C1C=CC2C(=CC=C(OC)C=2)C=1
MCULE-7764530900	0.77	C(OC)(=O)C1=CC=C(C=C1)OC
MCULE-8903350308	0.77	C1(CO)=CC(C)=CC(C=O)=C1O
MCULE-1791733091	0.77	C1(C(O)=O)C(O)=CC(=C(C(O)=O)C=1)O
MCULE-1416247523	0.77	[Na+].C1(C([O-])=O)C(O)=CC=CC=1O
MCULE-4070039799	0.77	C1(C=CC2C(=CC=C(C(O)=O)C=2O)C=1O)C(O)=O
MCULE-3047851108	0.77	C1(O)C=C(C)C(C(O)=O)=C(O)C=1
MCULE-9768249873	0.77	C1(C=CC(=C(O)C=1O)O)C(O)=O
MCULE-2831330137	0.77	CC1C=CC(O)=CC=1C(=O)O
MCULE-6546362277	0.77	C1(C(O)=O)=CC2C=CC=C(O)C=2C=C1O
MCULE-4631439955	0.77	C1(=CC(O)=CC(O)=C1)C(O)=O
MCULE-9013764014	0.77	OC(C1=CC=C(OC2=CC=CC=C2)C=C1)=O
MCULE-3899251551	0.77	C(OC)(=O)C1C=CC2=C(C=CC(O)=C2)C=1
MCULE-5454965295	0.76	C1(C=O)=C2C(C(O)=CC=C2)=CC=C1
MCULE-6346495103	0.76	O=C(C1C=CC=CC=1)[O-].[NH4+]
MCULE-8377025602	0.76	C1=C(CO)C=CC(O)=C1
MCULE-4467353796	0.76	C(O)(C1=CC=CC=C1)=O
MCULE-4077876402	0.76	C12C=CC=CC1=C(O)C=CC=2C=O
MolPort-003-925-065	0.76	CCC\C=C/CO
MolPort-001-793-740	0.76	CCC\C=C\CO
MCULE-2861972161	0.75	C1=CC(=CC(Br)=C1C(=O)O)O
MCULE-4186608531	0.75	C1(=CC=CC(C=O)=C1O)C(O)=O
MCULE-6451301219	0.75	COC1C=CC2C=CC(C(=O)O)=CC=2C=1
MCULE-7118087142	0.75	C1=CC(C(=O)O)=C(F)C=C1O
MCULE-4542772337	0.75	C1(C(OC)=O)C(O)=CC(=CC=1O)O
MCULE-1095639146	0.75	O=C(C1C(N)=CC(O)=CC=1)O
MCULE-6547861565	0.75	C1=C2C=CC=C(C(=O)O)C2=CC=C1OC
MolPort-022-370-949	0.75	CC(C)=CCC\C(C)=C/C(O)=O
MCULE-4430317595	0.75	COC(C1=C(C)C=C(O)C=C1)=O
MolPort-001-769-750	0.75	CC(C)=CCC\C(C)=C\C(O)=O
MCULE-8205352159	0.75	C1(O)C=C(C(=O)OC)C=CC=1O
MolPort-022-370-949	0.75	CC(C)=CCC\C(C)=C/C(O)=O
MCULE-6111297909	0.75	CC1=CC(C(O)=O)=CC(O)=C1
MCULE-2583750305	0.75	C(O)(=O)C1C=CC(=C(O)C=1)C
MCULE-9332636114	0.75	N(CC)CC.OC1=CC=CC=C1C(=O)O
MCULE-5337091592	0.75	COC1=C(C)C=C(C(O)=O)C=C1C
MCULE-9876642365	0.75	C(O)(=O)C1=CC=C(C(C)=C1)OC
MCULE-1077910751	0.75	C1(O)C=C(C(=O)O)C(O)=CC=1O
MCULE-9062424386	0.75	CC1=CC(O)=C(C(O)=O)C=C1
MCULE-9511101474	0.75	C1(CO)C=C(C=C(O)C=1O)C(O)=O
MCULE-5963970082	0.75	C(O)(=O)C1C=CC(=C(N)C=1)O
MCULE-7915259665	0.75	OC(C1=CC(Br)=C(O)C=C1)=O
MCULE-7858082469	0.75	C1C=CC=C2C(OC)=CC=C(C(=O)OC)C=12
MCULE-2299008175	0.75	O=C(C1C=C2C(C=CC(=C2)O)=CC=1)OC
MCULE-2467650049	0.75	C(O)(=O)C1C=CC(=C(I)C=1)O
MCULE-1656925432	0.75	COC(C1=C(O)C=C(O)C=C1)=O
MCULE-7312286851	0.75	C([O-])(=O)C1=CC=CC(C)=C1O.[Na+]
MCULE-9870683312	0.74	C12=CC(=CC3=CC=CC(=C13)C1C3C(=CC=CC2=3)C=C(C(O)=O)C=1)C(O)=O
MCULE-3354461241	0.74	OC(C1=CC2=C(C=CC=C2)C=C1)=O
MCULE-8593827530	0.74	O=C(O)C1C=C2C(C=C3C(=C2)C=CC=C3)=CC=1
MCULE-9704780709	0.74	C(O)(C1=CC2C=CC3=C(C=2C=C1)C1C=CC=CC=1C=C3)=O
MCULE-9291111411	0.74	C(O)(C1C2C=CC=CC=2C2=C(C=1)C=CC1C=CC=CC=12)=O
MCULE-6302190823	0.74	C12C3=C4C=CC=C3C=CC1=CC(C(O)=O)=CC=2C=C4
MCULE-8352621550	0.74	C1C(C(O)=O)=CC2C3C=CC=CC=3C=CC=2C=1
MCULE-1942326291	0.74	O=C(C1=CC=CC=C1)[O-].[Ag+]
MCULE-6390930517	0.74	C(O)(C1=CC2C=CC=CC=2C2=C1C=CC1C=CC=CC=12)=O
MCULE-2213595582	0.74	C(O)(=O)C1C=CC2C(=CC=C(C)C=2)C=1
MCULE-4595251630	0.74	C12C=C3C=CC(=CC3=CC1=CC=C(C=2)C(O)=O)C(O)=O
MCULE-5212855510	0.74	C1(=CC=CC2C=CC=CC1=2)C(O)=O
MCULE-6645466243	0.74	C(O)(=O)C1C=CC2=C(C=CC(=C2)C(O)=O)C=1
MCULE-4937633334	0.74	C1(C(=O)O)C=CC2C3C=CC=CC=3C=CC=2C=1
MCULE-5005535040	0.74	C1=C2C3=C(C4C5=C(C=CC=C52)C(C(O)=O)=CC=4)C=CC=C3C(C(O)=O)=C1
MCULE-3056170168	0.74	OC(C1=C2C(C=CC=C2)=CC2=C1C=CC=C2)=O
MCULE-8804952070	0.74	C1C=C2C=C3C4C=CC=CC=4C=C(C(O)=O)C3=CC2=CC=1
MCULE-2817118589	0.74	C12C=CC3C4=C(C=CC(C=CC=1C(O)=O)=C24)C=CC=3
MCULE-8611747037	0.74	C(O)(C1C2C3C=CC=CC=3C=CC=2C=CC=1)=O
MCULE-8084123477	0.74	C1(C(O)=O)=CC2C=CC=CC=2C2=CC=CC=C12
MolPort-046-682-617	0.73	CC1CCC(CC1)\C=C(/C)CO
MolPort-037-961-998	0.73	OC\C=C/C1CC1
MolPort-038-082-955	0.73	OC\C=C\C1CC1
MolPort-027-845-720	0.73	OCC=C1CCC1
MolPort-025-405-542	0.73	CC1CCC(CC1)C=C(C)CO
MolPort-046-682-617	0.73	CC1CCC(CC1)\C=C(/C)CO
MolPort-025-405-542	0.73	CC1CCC(CC1)C=C(C)CO
MolPort-038-082-955	0.73	OC\C=C\C1CC1
MolPort-027-845-720	0.73	OCC=C1CCC1
MolPort-037-961-998	0.73	OC\C=C/C1CC1
MCULE-2166658788	0.73	O=C(C1C=C(C(C)(C)C)C(O)=CC=1)O
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MCULE-3738918351	0.69	COC(C1=CC(C(OC)=O)=C(O)C=C1)=O
MCULE-9695110391	0.69	C(OC)(=O)C1=CC=C(C=C1)OC(C)=O
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