Analog ID	Similarity score	SMILES	Selection options Mcule | MolPort | All | None
MolPort-020-005-990	1	CC(C)c1cc2[C@H](O)[C@H]3OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)c2c(O)c1O
MolPort-020-005-990	1	CC(C)c1cc2[C@H](O)[C@H]3OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)c2c(O)c1O
MolPort-001-740-959	1	CC(C)c1cc2C(O)[C@H]3OC(=O)[C@@]4(CCCC(C)(C)C34)c2c(O)c1O
MCULE-3423268424	1	C1CC(C)=CC(O)C2C(=C)C(=O)OC2CC(=C)C1O
MolPort-046-158-428	0.93	CO[C@@H]1[C@H]2OC(=O)[C@@]3(CCCC(C)(C)[C@H]23)c2c(O)c(O)c(cc12)C(C)C
MolPort-046-158-428	0.93	CO[C@@H]1[C@H]2OC(=O)[C@@]3(CCCC(C)(C)[C@H]23)c2c(O)c(O)c(cc12)C(C)C
MolPort-001-740-300	0.93	CO[C@@H]1[C@H]2OC(=O)[C@@]3(CCCC(C)(C)C23)c2c(O)c(O)c(cc12)C(C)C
MCULE-4115143726	0.93	O[C@@H]1C(=C(C)C[C@@]2([H])OC(=O)C(=C)[C@@]12[H])[C@@H](C)CCCO
MCULE-7864191553	0.93	[C@H]12OC(=O)C(=C)[C@H]1[C@H](O)C([C@@H](C)CCCOC(=O)C)=C(C)C2
MCULE-2203626367	0.93	C1(C)CC2OC(=O)C(=C)C2C(O)C=1C(C)CCCO
MolPort-046-790-464	0.91	CCO[C@@H]1[C@H]2OC(=O)[C@@]3(CCCC(C)(C)[C@H]23)c2c(O)c(O)c(cc12)C(C)C
MolPort-046-790-464	0.91	CCO[C@@H]1[C@H]2OC(=O)[C@@]3(CCCC(C)(C)[C@H]23)c2c(O)c(O)c(cc12)C(C)C
MolPort-044-637-459	0.87	COc1c(C(C)C)c(O)c(O)c2c1C(O)C1OC(=O)C22CCCC(C)(C)C12
MolPort-021-804-659	0.87	COC(=O)C1(C)CCC(=O)C2(C)C1C(OC(C)=O)C(O)c1cc(cc(O)c21)C(C)C
MolPort-021-804-659	0.87	COC(=O)C1(C)CCC(=O)C2(C)C1C(OC(C)=O)C(O)c1cc(cc(O)c21)C(C)C
MolPort-044-637-459	0.87	COc1c(C(C)C)c(O)c(O)c2c1C(O)C1OC(=O)C22CCCC(C)(C)C12
MCULE-3712584936	0.87	C12C(CC(=C(CCCOC(C)=O)C(C)C1O)C)OC(=O)C2=C
MCULE-3481914833	0.87	CC(=O)OCCCC1[C@@H](C)[C@@H](O)[C@@]2(C(C(=O)O[C@]2([H])CC=1C)=C)[H]
MCULE-6591915280	0.86	[C@H]12OC(=O)C(=C)[C@H]1[C@H](OC(=O)CC(C)CC)C([C@@H](C)CCCO)=C(C)C2
MCULE-1159348886	0.86	C1=C(C)C[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2C=C(C)CC1
MCULE-1326219832	0.86	C(CCCOC(=O)C)(C)C1C(OC(=O)CC(C)CC)C2C(=C)C(=O)OC2CC=1C
MCULE-9998977190	0.86	[C@H]12OC(=O)C(=C)[C@H]1[C@H](OC(=O)C(C)C)C([C@@H](C)CCCO)=C(C)C2
MCULE-1031631524	0.86	[C@H]12OC(=O)C(=C)[C@H]1[C@H](OC(=O)C(C)C)C([C@@H](C)CCCOC(=O)C)=C(C)C2
MolPort-028-610-005	0.85	CC(C)c1cc2[C@H]3OC(=O)[C@@]4(CCCC(C)(C)C4[C@H]3O)c2c(O)c1O
MolPort-028-610-005	0.85	CC(C)c1cc2[C@H]3OC(=O)[C@@]4(CCCC(C)(C)C4[C@H]3O)c2c(O)c1O
MCULE-6663461828	0.85	C1C=C(COC(C)=O)CC(OC(=O)C(C)CC)C2C(=C)C(=O)OC2C=C(CO)C1
MCULE-6504048226	0.85	C1C=C(C)CC(OC(=O)C)C2C(=C)C(=O)OC2C=C(C)C1
MCULE-1338496475	0.85	C1=C(C)C[C@@H](OC(=O)C)[C@H]2C(=C)C(=O)O[C@@H]2C=C(C)CC1
MCULE-1566350070	0.85	C1=C(C)C[C@@H](O)[C@H]2C(=C)C(=O)O[C@@H]2C=C(C)C[C@@H]1O
MCULE-3037222806	0.84	C1=C(C(=O)O)C[C@@H](OC(=O)/C(=C\C)/C)[C@H]2C(=C)C(=O)O[C@@H]2C=C(C)CC1
MCULE-3709898565	0.84	C1C=C(C)CC(OC(=O)/C(/C)=C/CO)C2C(=C)C(=O)OC2C=C(CO)C1
MCULE-9072555005	0.84	C1(O)C=C(C)CC(OC(=O)/C(/CO)=C\C)C2C(=C)C(=O)OC2C=C(C)C1
MCULE-7388224086	0.84	C12C(CC(=C(C(C)CCCOC(C)=O)[C@H]1OC(C)=O)COC(C(C)C)=O)OC(=O)C2=C
MCULE-2089176275	0.84	C1C=C(C[C@H](OC(=O)C(CO)=C)[C@@H]2[C@H](OC(=O)C2=C)C=C(CO)C1)C
MCULE-8432569167	0.84	C1(O)C=C(C)CC(OC(=O)/C(/CO)=C/C)C2C(=C)C(=O)OC2C=C(C)C1
MolPort-021-804-657	0.83	COC(=O)C1(C)CCC(O)C2(C)C1C(OC(C)=O)C(O)c1cc(cc(O)c21)C(C)C
MolPort-021-804-657	0.83	COC(=O)C1(C)CCC(O)C2(C)C1C(OC(C)=O)C(O)c1cc(cc(O)c21)C(C)C
MCULE-7618445658	0.83	C1C=C(C)C[C@H]([C@H]2C(=C)C(O[C@@H]2C=C(C)[C@H]1OC(=O)C)=O)OC(=O)/C(/CO)=C/CO
MCULE-8726454334	0.83	[C@@]12(C)[C@@H](O)CC=C(C)[C@@]1([H])[C@H]1[C@H](C(C(=O)O1)=C)[C@H](O)C2
MCULE-2930807712	0.83	C1[C@H](OC(=O)C)C(C)=C[C@@]2([H])OC(=O)C([C@]2([H])[C@H](OC(/C(/C)=C/CO)=O)CC(COC(=O)C)=C1)=C
MCULE-1950814728	0.83	C1[C@@H](O)C2[C@@H](C)[C@@]3([H])OC(=O)C(=C)[C@@]3([H])CC2=C(C)C1
MCULE-4523943869	0.83	C1C=C(C)CC(OC(=O)C)C2C(COC)C(=O)OC2C=C(C)C1
MCULE-8569314397	0.83	O=C(C(=CCO)C)O[C@H]1[C@]2(C(C(=O)O[C@]2([H])C=C(C)[C@@H](OC(=O)C)CC=C(COC(=O)C)C1)=C)[H]
MCULE-1089229934	0.83	C/C=C(/C(O[C@H]1[C@H]2C(C(O[C@@H]2C=C(C)[C@@H](O)C[C@H]2O[C@]2(C)C1)=O)=C)=O)\C
MCULE-7181833804	0.83	C1C=C(C[C@@H]([C@@H]2[C@H](OC(C2=C)=O)C=C(CO)C1)OC(=O)C(=C)C(CO)O)C
MCULE-5527954946	0.83	O=C(/C(=C/CO)/C)O[C@H]1[C@]2(C(C(=O)O[C@]2([H])C=C(C)[C@@H](OC(=O)C)CC=C(COC(=O)C)C1)=C)[H]
MolPort-021-804-656	0.82	COC(=O)C1(C)CCC(O)C2(C)C1C(OC(C)=O)C(O)c1cc(C(C)C)c(O)cc21
MolPort-021-804-656	0.82	COC(=O)C1(C)CCC(O)C2(C)C1C(OC(C)=O)C(O)c1cc(C(C)C)c(O)cc21
MCULE-9380832184	0.82	C12C(=O)OC(CC(=C[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](OC(=O)/C(=C\C)/C)C1)C)C=2
MCULE-8750855908	0.82	C1[C@]([H])(C/C=C(\C)/CC2CC(C)C(=O)O2)C(C(O1)=O)=C
MCULE-5187157844	0.82	C1(=O)O[C@H]2[C@@H]([C@H](CC3=CC(CC(C)=C2)OC3=O)OC(=O)C(C)=C)C1=C
MCULE-7361919999	0.82	O1C(=O)C(=C)[C@]2([H])CCC(C)=C3[C@@]([H])([C@@]12[H])[C@@](O)(C)CC3
MCULE-7379430730	0.82	C1=C2C(O[C@@H]1CC(C)=C[C@H]1OC(=O)C(=C)[C@@H]1[C@@H](OC(=O)/C(=C\C)/C)C2)=O
MCULE-1234424378	0.82	C1=C2C(O[C@H]1CC(C)=C[C@H]1OC(=O)C(=C)[C@@H]1[C@@H](OC(=O)C(=C)C)C2)=O
MCULE-2969817322	0.82	C1=C2C(O[C@H]1CC(C)=C[C@H]1OC(=O)C(=C)[C@@H]1[C@@H](OC(=O)/C(=C\C)/C)C2)=O
MCULE-2901288503	0.82	C1(=O)C(=C)[C@]2([H])CCC(C)=C3CC[C@@](C)(O)[C@]3([H])[C@@]2([H])O1
MCULE-2804901759	0.82	C1=C2C(O[C@@H]1CC(C)=C[C@H]1OC(=O)C(=C)[C@@H]1[C@@H](OC(=O)C(=C)C)C2)=O
MolPort-021-804-654	0.81	COC(=O)C1(C)C(O)CC(O)C2(C)C1C(OC(C)=O)C(O)c1cc(cc(O)c21)C(C)C
MolPort-019-936-760	0.81	COC1[C@H]2OC(=O)[C@@]3(CCCC(C)(C)[C@H]23)c2c(O)c(O)c(C(C)C)c(OC)c12
MolPort-021-804-654	0.81	COC(=O)C1(C)C(O)CC(O)C2(C)C1C(OC(C)=O)C(O)c1cc(cc(O)c21)C(C)C
MolPort-019-936-760	0.81	COC1[C@H]2OC(=O)[C@@]3(CCCC(C)(C)[C@H]23)c2c(O)c(O)c(C(C)C)c(OC)c12
MCULE-9408406006	0.81	[C@]123CC=C(C)[C@]1([H])[C@@H]1[C@@H](CC[C@@]2(O3)C)C(C(=O)O1)=C
MCULE-8746775494	0.81	[C@@H]12C3C(C)=CCC3[C@](C[C@H](OC(C)=O)C1C(C(=O)O2)=C)(C)O
MCULE-2702437708	0.81	C12([H])CC3C(C=C(C)C1([H])C(CC2(C)O)OC(C)=O)OC(=O)C3=C
MCULE-4351037464	0.81	C1(=O)[C@@](O)(C)C[C@@H]([C@@H]2[C@H](OC(=O)C2=C)C=C(C)C(O)C1)OC(=O)C(C)=C
MCULE-4340391803	0.81	CC1[C@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC[C@]3(C)O[C@]23CC=1
MCULE-9672207738	0.81	O1[C@]2([H])[C@@]3([H])C(C)=CC[C@@]43O[C@]4(C)CC[C@@]2([H])C(=C)C1=O
MCULE-2320096475	0.81	C12C3C(C)=CCC3C(CC(OC(C)=O)C1C(C(=O)O2)=C)(C)O
MCULE-2088102696	0.81	[C@H]12[C@H](CC3[C@@](C)(C([H])(C)CCC=3)C1([H])O)OC(=O)C2=C
MCULE-7361304189	0.81	[C@]123CC=C(C)[C@]1([H])[C@@H]1[C@@H](CC[C@@]2(O3)C)C(C(=O)O1)=C
MCULE-7505841337	0.81	C1(=O)O[C@H]2[C@@H](CCC(=C)[C@@H](CCC(C)=C2)O)C1=C
MCULE-8617095272	0.81	C1(=O)O[C@H]2[C@@H]([C@H](O)CC(C=O)=CCCC(CO)=C2)C1=C
MCULE-4824022658	0.81	C1C(O)[C@]2([H])C(=C)C(=O)O[C@]2([H])C(C(C)=C)C1(C=C)C
MCULE-6232978473	0.81	C1(=O)O[C@H]2[C@@H]([C@@H](O)CC(C=O)=CCCC(CO)=C2)C1=C
MCULE-1564688046	0.81	O[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1/C=C/[C@@H](O)CCCCC
MCULE-3168594210	0.81	O[C@H]1C[C@@](C)(C=C)[C@H](C(=C)CO)[C@H]2OC(=O)C(=C)[C@@H]21
MCULE-7138852957	0.81	[C@@]12([H])[C@@]([H])(CC3[C@@](C)(C([H])(C)CCC=3)C1([H])O)OC(=O)C2=C
MCULE-5937685751	0.81	[C@@]12([H])C[C@H]3C(C=C(C)[C@@]1([H])[C@H](C[C@@]2(C)O)OC(C)=O)OC(=O)C3=C
MCULE-9975535341	0.81	C1(=O)OC2C(CC=C(CCC(=O)C)C(C2)C)C1=C
MCULE-3343469308	0.81	C1[C@@H](O)[C@]2(C)C[C@H](OC(=O)C(C)=C)[C@H]3C(=C)C(=O)O[C@@H]3[C@@]2([H])C(C)=C1
MolPort-046-593-352	0.80	CC(C)c1cc2[C@H]3C[C@H]4C(C)(C)CCC[C@@]4(C(=O)O3)c2c(O)c1O
MolPort-016-580-725	0.80	CC(C)c1cc2[C@@H]3C[C@H]4C(C)(C)CCC[C@]4(C(=O)O3)c2c(O)c1O
MolPort-046-593-352	0.80	CC(C)c1cc2[C@H]3C[C@H]4C(C)(C)CCC[C@@]4(C(=O)O3)c2c(O)c1O
MolPort-001-741-284	0.80	CC(C)c1cc2C3CC4C(C)(C)CCCC4(C(=O)O3)c2c(O)c1O
MCULE-3449742522	0.80	C1C(=O)C(C)=C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)C(C)C)C[C@](O)(C)C=1
MCULE-4273868412	0.80	C1C=C(C)CC(O)C2C(COC)C(=O)OC2C=C(C)C1
MCULE-3293161796	0.80	[C@@]12(C)C(=O)C=C[C@@]1([H])[C@H](C)C[C@@]1([H])OC(=O)C(=C)[C@@]1([H])[C@@H]2O
MCULE-3052348589	0.80	C1(=O)O[C@@H]2[C@@H]([C@@H](CC(C)=CC[C@H](OC(C)=O)C(C)=C2)OC(=O)/C(=C/C)/COC(=O)/C(/CO)=C/C)C1=C
MCULE-1356077791	0.80	[C@H]12OC(=O)C([C@@H]1[C@@H](OC(/C(/C)=C/CO)=O)CC(=C)[C@]1([H])C=C[C@](O)(C)[C@@]12[H])=C
MolPort-021-804-658	0.79	COC(=O)C1(C)C(CC(OC(C)=O)C2(C)C1C(OC(C)=O)C(O)c1cc(cc(O)c21)C(C)C)OC(C)=O
MolPort-021-804-658	0.79	COC(=O)C1(C)C(CC(OC(C)=O)C2(C)C1C(OC(C)=O)C(O)c1cc(cc(O)c21)C(C)C)OC(C)=O
MCULE-5708067201	0.79	C1[C@@](O)(C)[C@]2([H])[C@@]3([H])[C@H]4C=C(C)[C@@]5([C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@](C)(O)[C@@]54[H])[C@@]3([H])C(C)=C2[C@H]2OC(=O)[C@@H](C)[C@@H]2C1
MCULE-5499634167	0.79	CC1C(=O)OC2C1CCC(O)(C)C1C2=C(C)C2C1C1C3C(O)(C)CCC4C(C)C(=O)OC4C23C(C)=C1
MCULE-7025819167	0.78	C12C(CCC3(C)C(C=CC(C)(O)C13[H])=O)C(C(=O)O2)C
MCULE-7949052065	0.78	C1([C@H]2[C@@]3(C(CC(C)(C)C3)C=1)C(=C)C(=O)OC2)C(O)=O
MCULE-3300544479	0.78	C1C(=O)[C@@]2(CC[C@]3([H])[C@@H]([C@@]2([H])[C@@](O)(C)C=1)OC(=O)[C@H]3C)C
MCULE-9439093573	0.78	[C@H]12[C@@H](CC[C@@]3(C)C(C=C[C@@](C)(O)[C@]13[H])=O)[C@@H](C(=O)O2)C
MCULE-2058016705	0.78	C1(=O)O[C@H]2[C@@H](CCC(C)=CCCC(C)=C2)C1=C
MCULE-1028193763	0.78	C1C(O)C2(C(C3C(CC2)C(=C)C(=O)O3)C(C)=C1)C
MCULE-9301632354	0.78	C1(=O)O[C@]2([C@@]([H])(CCC(C)=CCCC(C)=C2)C1=C)[H]
MCULE-3521793580	0.78	C1[C@@H](O)[C@]2(C)CC[C@H]3C(=C)C(=O)O[C@@H]3[C@@]2([H])C(C)=C1
MCULE-5385404753	0.77	C1C=C(C)CCC2C(COC)C(=O)OC2C=C(C)C1
MCULE-4155630515	0.77	[C@@H]1([C@@]2([H])[C@](C)(C(OC(=O)C(=C)C)[C@@]3(C(=C)C(=O)O[C@@H]3C1)[H])C(C=C2)=O)C
MCULE-2588682863	0.77	C1C(OC(=O)C(C)(C)C(C(O)C=CC1O)O)CC(CCC)O
MCULE-8297229450	0.77	C12C[C@H]3[C@@H](C[C@H](C)[C@]1([H])CC(=O)C=2C)OC(=O)C3=C
MCULE-5935925259	0.77	O1C[C@]2(C=C)C([C@H]([C@@H]([C@@H](OC(=O)C(CO)=C)C2)C(=C)C(OC)=O)O)C(C1=O)=C
MCULE-1873003390	0.77	C12(CC34C(C5C(CCC3(C)O)C(C(=O)O5)=C)C1(C)C=C4)C(=O)OC1C3C(C)=CCC3C(C)(O)CC(OC(C)=O)C21
MCULE-4463171772	0.77	CC1CCC2(OC(=O)CC2=C)CC=1
MCULE-5051144608	0.77	C1(=C)[C@@]2([H])[C@]([H])(C(=C)C[C@@H]([C@@H]3[C@@H]2OC(=O)C3=C)OC(=O)C(CO)=C)C[C@@H]1O
MCULE-3117365017	0.77	CC1[C@@H]2[C@H]3OC(=O)[C@]4([C@@]5(C)[C@H]6[C@@H]7OC(=O)C(=C)[C@@H]7CC[C@](O)(C)[C@@]6(C=C5)C4)[C@@H]3[C@@H](OC(C)=O)C[C@](O)(C)[C@@H]2CC=1
MCULE-6531102317	0.76	C1(C)CC2OC(=O)C(=C)C2C(O)C=1C(C)CCCO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1
MCULE-3762190089	0.76	C1(=O)O[C@H]2[C@@H](CCC(CO)=CCCC(COC(C)=O)=C2)C1=C
MCULE-9782090212	0.76	C=CC1(C)CC(OC(=O)C(C(CO)O)=C)C(C(=C)C(=O)O)C(O)C1C(=C)CO
MCULE-7803701147	0.76	C1C2C3C4C(=O)OC(C=CC23)C4C=1
MCULE-8026370890	0.76	C=CC1(C)CC(OC(=O)C(C(CO)O)=C)C(C(=C)C(=O)OC)C(O)C1C(=C)CO
MolPort-019-936-853	0.75	CC(C)c1cc2C(=O)[C@H]3OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)c2c(O)c1O
MolPort-019-936-853	0.75	CC(C)c1cc2C(=O)[C@H]3OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)c2c(O)c1O
MCULE-7448178395	0.75	[C@H]12C(CCC(C)=C3CCC(C)(O)C13)C(C(=O)O2)C
MCULE-4774272300	0.75	[C@@H]12[C@@H]3[C@@H](CCC(=CCC[C@]1(O2)C)C)C(C(=O)O3)=C
MCULE-1536474229	0.75	O=C(C1CCCCCC=1)OCC1COCC1
MCULE-4112378800	0.75	[C@@]123CC=C(C)C1[C@@H]1[C@@H](CC[C@]2(O3)C)[C@@H](C(=O)O1)C
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