Analog ID	Similarity score	SMILES	Selection options Mcule | MolPort | All | None
MCULE-6561939625	0.97	C1CC(C)C(O)(C2(C)CC(O)C(=O)C(C)(C)OC21)CCC1C2(C(OC(C)(C)C(OC(=O)C)CC2)CCC1=C)C
MolPort-046-697-232	0.97	CC1CCC2OC(C)(C)C(=O)C(O)CC2(C)C1(O)CCC1C(=C)CCC2OC(C)(C)C(CCC12C)OC(C)=O
MolPort-039-338-405	0.86	C[C@@]1(CO)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2[C@@H]2O[C@@H]2[C@]23OC(=O)[C@@]4(CCC(=C)C[C@@H]24)CC[C@@]13C
MCULE-9259214707	0.86	C1C[C@]2(C)[C@@]3([H])[C@@H]4O[C@@H]4[C@]45OC(=O)[C@@]6(CCC(=C)C[C@]64[H])CC[C@@]5(C)[C@]3(C)CC[C@@]2([H])[C@@](CO)(C)[C@H]1O
MolPort-001-742-283	0.81	CC1OC1(C)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(C[C@H]2[C@]1(C)OC(C)=O)=C(C)C
MCULE-3650069558	0.81	O([C@]1([C@]2([C@@](CC[C@H]1OC(=O)C1(OC1C)C)(C)CC(=O)/C(=C(\C)/C)/C2)[H])C)C(C)=O
MCULE-4966801610	0.79	C1C[C@]2(C)CC(/C(/CC2[C@@]([C@@H]1OC(C1(OC1C)C)=O)(O)C)=C(\C)/C)=O
MolPort-001-742-320	0.79	CC1OC1(C)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(CC2[C@]1(C)O)=C(C)C
MCULE-4238406488	0.78	C1C[C@@]2([C@@]3([C@@H](CC[C@H]2C)C(=C)C(=O)O3)[C@@H]2O[C@]12C)[H]
MCULE-3568270570	0.78	C12C(O1)(C)CCC1([H])C(C)CCC3C(C(=O)OC231)=C
MCULE-1483617312	0.78	[C@H]12[C@@](O1)(C)CC[C@@]1([H])[C@H](C)CC[C@H]3C(C(=O)O[C@@]231)=C
MCULE-3285933896	0.78	O=C1O[C@]2([H])[C@@H](C(=C)C)[C@]1([C@]1([C@]3([C@]2([H])OC(=O)[C@@]23O[C@]2([H])C1)C)O)[H]
MCULE-1048308281	0.78	C123C(=O)OC4C5OC(=O)C(C5C(C)=C)C(CC1(O2)[H])(O)C34C
MCULE-1845563716	0.78	O=C1O[C@]2([H])[C@H](C(C)(O)C)[C@]1([C@]1([C@]3([C@]2([H])OC(=O)[C@@]23O[C@]2([H])C1)C)O)[H].O=C1OC2C(C(=C)C)C1C1(C3(C2OC(=O)C23OC2C1)C)O
MCULE-5844154032	0.78	[C@@]123C(=O)O[C@@H]4[C@@H]5OC(=O)[C@@H]([C@@H]5C(C)=C)[C@@](C[C@]1(O2)[H])(O)[C@]34C
MCULE-1130606606	0.78	O1[C@@H]2C[C@@]3([C@H]4C(=O)O[C@H]([C@H]4C(=C)C)[C@@H]4[C@]3(C)[C@]12C(=O)O4)O
MCULE-4803801964	0.78	O1[C@@H]2C[C@@]3([C@H]4C(=O)O[C@H]([C@H]4C(=C)C)[C@@H]4[C@]3(C)[C@]12C(=O)O4)O.O1[C@@H]2C[C@@]3([C@H]4C(=O)O[C@H]([C@H]4C(C)(C)O)[C@@H]4[C@]3(C)[C@]12C(=O)O4)O
MolPort-002-507-302	0.78	C[C@@H]1CC[C@H]2C(=C)C(=O)O[C@@]22[C@@H]3O[C@]3(C)CC[C@@H]12
MolPort-035-668-921	0.78	C[C@@H]1CCC2C(=C)C(=O)OC22[C@@H]3O[C@]3(C)CC[C@@H]12
MolPort-046-683-168	0.78	CC(=C)C1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]33C(=O)O[C@H]2[C@]13C.CC(C)(O)C1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]33C(=O)O[C@H]2[C@]13C
MolPort-003-800-101	0.78	CC(=C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]33C(=O)O[C@H]2[C@]13C.CC(C)(O)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]33C(=O)O[C@H]2[C@]13C
MCULE-5370791290	0.77	CC1OC(=O)C(OC(CC23CC4CC(C2)(CC(C4)C3)O)=O)C1
MCULE-4714508692	0.77	C1C(O)C2(C)C3C(C)(C(C(C2C(C)(C1=O)C)OC(=O)C)OC(=O)C)C1C(OC(C(C1(C(=C)C3)C)=O)(C)C(OC)=O)=O
MCULE-3968933372	0.77	C1C(O)C2(C)C3C(C(C(C2C(C)(C1=O)C)O)OC(=O)C)(C1C(OC(C(C1(C(=C)C3)C)=O)(C)C(OC)=O)=O)C
MolPort-027-688-578	0.77	CC1CC(OC(=O)CC23CC4CC(CC(O)(C4)C2)C3)C(=O)O1
MolPort-005-944-397	0.77	COC(=O)C1(C)OC(=O)C2C3(C)C(OC(C)=O)C(O)C4C(C)(C)C(=O)CC(O)C4(C)C3CC(=C)C2(C)C1=O
MolPort-006-668-279	0.77	COC(=O)C1(C)OC(=O)C2C3(C)C(OC(C)=O)C(OC(C)=O)C4C(C)(C)C(=O)CC(O)C4(C)C3CC(=C)C2(C)C1=O
MolPort-005-944-039	0.77	COC(=O)C1(C)OC(=O)[C@@H]2[C@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C4C(C)(C)C(=O)CC[C@]4(C)C3CC(=C)[C@@]2(C)C1=O
MolPort-038-386-039	0.76	C[C@@]12CCC[C@]3(CO)[C@H]1[C@@H](OC3=O)[C@H](O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3
MCULE-5500763468	0.76	C1C[C@@]2(C)[C@]3([H])CC[C@H]4C(=C)C[C@@]3(C4)[C@@H](O)[C@@H]3OC(=O)[C@@](CO)([C@]23[H])C1
MCULE-9560339671	0.76	C(OCCCC)(C12C(CCCC1)O2)=O
MolPort-038-386-575	0.75	C[C@@H]1C2C(=O)O[C@@H]3[C@H](O)C4C(=C)C[C@H](O)[C@@H](O)[C@]4(C)C([C@@H](O)[C@@H]1O)[C@]23C
MolPort-005-944-399	0.75	COC(=O)C1(C)OC(=O)C2C3(C)C(CC4C(C)(C)C(=O)CCC4(C)C3CC(=C)C2(C)C1=O)OC(C)=O
MCULE-3903147146	0.75	C1CC2(C3C(C(CC2C(C)(C1=O)C)OC(=O)C)(C1C(OC(C(C1(C(=C)C3)C)=O)(C)C(OC)=O)=O)C)C
MCULE-6893538378	0.75	[C@@]12(O)[C@@H]3[C@H](C(C)(C)O)[C@@H](OC3=O)[C@H]3OC(=O)C([C@@]4(OC14)[H])[C@@]23C.[C@@]123C(=O)O[C@@H]4[C@@H]5OC(=O)[C@@H]([C@@H]5C(C)=C)[C@@](C[C@]1(O2)[H])(O)[C@]34C
MCULE-7474748877	0.75	O1CC1COC(=O)C1(CCCCC1)OCCCCCC
MolPort-002-535-209	0.75	CC(=C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]33C(=O)O[C@H]2[C@]13C.CC(C)(O)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C3O[C@H]3C3C(=O)O[C@H]2[C@]13C
MolPort-006-668-187	0.74	CC1OC(=O)C2C3(C)C(CC4C(C)(C3CC(=C)C2(C)C1=O)C(O)CC(=O)OC4(C)C)OC(C)=O
MolPort-027-700-695	0.74	O=C(OC1CCOC1=O)C1CCCC(C1)C(=O)OC1CCOC1=O
MCULE-2779552409	0.74	C1(C2(C)C(CC(OC(C)=O)C3(C4C(=O)OC(C)C(=O)C4(C)C(=C)CC23)C)C(OC(C1)=O)(C)C)O
MCULE-8454584161	0.74	O=C(C1CC(C(OC2C(=O)OCC2)=O)CCC1)OC1C(=O)OCC1
MCULE-1451397208	0.74	[C@@]12(C)[C@@]3(O)CO[C@@H]1[C@H]1OC(=O)[C@@H]([C@@H]1C(C)=C)[C@]2(O)[C@H]1O[C@@H]31
MCULE-4123957133	0.74	C1(=O)C2CCC(OC2(C)C)(C)C(=O)O1
MolPort-039-099-199	0.74	CCOC(=O)C12CCCC(CCC1)C(=O)O2
MolPort-039-052-517	0.74	CC(=C)[C@@H]1[C@@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(O)CO[C@H]2[C@]13C
MolPort-002-862-711	0.74	CC1(C)OC2(C)CCC1C(=O)OC2=O
MolPort-039-052-362	0.73	CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H]2O[C@H]2[C@@H]2[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]42C)[C@@H]3C1
MolPort-039-338-357	0.73	CC(=C)[C@@H]1[C@@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(CO3)[C@]1(C)[C@@H]2O
MolPort-035-765-923	0.73	CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CCC[C@]2(C)C2C(=O)C[C@@](C)(O[C@]12C)C=C
MCULE-6149049272	0.73	CC1(CC[C@@]23CC[C@]4([C@]5([C@H]([C@H]6[C@@H]([C@]4(OC2=O)[C@@H]3C1)O6)[C@]1(CCC(C(C)(C)[C@@H]1CC5)=O)C)C)C)C
MCULE-4079562606	0.73	[C@]12(C)[C@@]3(CO3)[C@@H]3O[C@@H]3[C@@]1(O)[C@@H]1[C@H](C(C)=C)[C@H](OC1=O)[C@H]2O
MCULE-2182684633	0.73	CC(OC1C2(C)C(C(CC(C=C)(O2)C)=O)(O)C2(C)C(C(CCC2O)(C)C)C1O)=O
MCULE-1897312553	0.73	[C@@]12(C)[C@@H](OC(C)=O)[C@@H](O)[C@]3([H])[C@@](C)([C@@]1(O)C(=O)C[C@@](C=C)(C)O2)[C@@H](O)CCC3(C)C
MCULE-7944691209	0.73	C1[C@H](O)[C@@]2([C@@]3(O)C(=O)C[C@@](C=C)(C)O[C@]3(C)[C@@H](OC(C)=O)[C@@H](O)[C@@]2([H])C(C)(C)C1)C
MCULE-4831133913	0.73	C123C(O)CC(C(C(=O)O1)(C)C2C(C12CC(C(C1)CCC23)=C)C(O)=O)O
MCULE-9197885325	0.73	[C@]12(C)[C@@]3(CO3)[C@@H]3O[C@@H]3[C@@]1(O)[C@@H]1[C@H](C(C)=C)[C@H](OC1=O)[C@H]2OC(C)=O
MCULE-4463783872	0.73	[C@@]12(C)[C@@]3(OC(=O)C)CO[C@@H]1[C@H]1OC(=O)[C@@H]([C@@H]1C(C)=C)[C@]2(O)[C@H]1O[C@@H]31
MolPort-006-168-487	0.73	CC(=O)OC1C(O)C2C(C)(C)CCC(O)C2(C)C2(O)C(=O)CC(C)(OC12C)C=C
MolPort-003-983-766	0.73	CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)C2(O)C(=O)C[C@@](C)(O[C@]12C)C=C
MolPort-046-764-663	0.73	C[C@@]12[C@H]3[C@@H](C(O)=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@]3(OC1=O)[C@H]1O[C@H]1[C@@H]2O
MolPort-002-493-717	0.73	CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@@](C)(O[C@]12C)C=C
MolPort-046-762-527	0.73	CC(=O)O[C@H]1[C@@H](O)[C@@H]2C(C)(C)CC[C@@H](O)[C@]2(C)[C@]2(O)C(=O)CC(C)(O[C@]12C)C=C
MolPort-038-386-084	0.73	CC12C3C(C(O)=O)C45CC(CCC4C3(OC1=O)C(O)CC2O)C(=C)C5
MolPort-039-052-522	0.73	CC(=O)O[C@@H]1[C@H]2OC(=O)[C@@H]([C@@H]2C(C)=C)[C@]2(O)[C@H]3O[C@H]3[C@]3(CO3)[C@]12C
MolPort-039-338-145	0.73	CC(=O)O[C@]12CO[C@@H]3[C@H]4OC(=O)[C@@H]([C@@H]4C(C)=C)[C@](O)([C@H]4O[C@@H]14)[C@]23C
MolPort-027-975-759	0.72	CC(CC(=O)O[C@H]1C(=O)OCC1(C)C)C1CCCCC1
MolPort-004-003-685	0.72	O=C(OC1CCOC1=O)C12CC3CC(CC(C3)C1)C2
MolPort-005-899-273	0.72	CC(C)C1CCC(C)CC1OC(=O)COC(=O)C1CCCCC1
MolPort-020-102-785	0.72	COC(=O)COC(=O)CC12CC3CC(CC(O)(C3)C1)C2
MolPort-035-706-493	0.72	CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@]2(C)O[C@](C)(CC(=O)[C@]2(O)[C@@]2(C)[C@@H](O)CCC(C)(C)[C@H]12)C=C
MolPort-046-196-804	0.72	CC1(C)CCC(O)C2(C)C1C(O)C(OC(=O)CCC(O)=O)C1(C)OC(C)(CC(=O)C21O)C=C
MCULE-6730492486	0.72	CC(C1CCCCC1)CC(O[C@@H]1C(C)(C)COC1=O)=O
MCULE-2090015327	0.72	C12(C(C)C)CCC(C)(O1)C(=O)OC2=O
MCULE-4758813764	0.72	O=C(C12CC3CC(CC(C3)C1)C2)OC1C(=O)OCC1
MCULE-2387312237	0.72	CC(C1C(OC(COC(C2CCCCC2)=O)=O)CC(C)CC1)C
MCULE-3138428353	0.72	COC(COC(CC12CC3CC(C1)(CC(C3)C2)O)=O)=O
MCULE-5879866289	0.72	CC(CCC(=O)O[C@@H]1[C@@H]([C@]2(O[C@](C=C)(C)CC(=O)[C@]2(O)[C@]2(C)[C@@]1(C(CC[C@@H]2O)(C)C)[H])C)OC(=O)C)C
MCULE-5890565313	0.72	C123C(=O)OC4C5OC(=O)C(C5C(C)(C)O)C(CC1(O2)[H])(O)C34C
MCULE-1480212854	0.72	C123C(O)C(O)C(C(C(=O)O1)(C)C2C(C12CC(C(C1)CCC23)=C)C(O)=O)O
MCULE-3811447344	0.72	O=C1O[C@]2([H])[C@@H](C(C)(O)C)[C@]1([C@]1([C@]3([C@]2([H])OC(=O)[C@@]23O[C@]2([H])C1)C)O)[H]
MCULE-5806529662	0.72	O1[C@@H]2C[C@@]3([C@H]4C(=O)O[C@H]([C@H]4C(C)(C)O)[C@@H]4[C@]3(C)[C@]12C(=O)O4)O
MCULE-7857517846	0.72	O=C1O[C@]2([H])[C@H](C(C)(O)C)[C@]1([C@]1([C@]3([C@]2([H])OC(=O)[C@@]23O[C@]2([H])C1)C)O)[H]
MCULE-4387968961	0.72	C(CO)(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC
MCULE-8356623115	0.72	[C@H]1(C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)C(C)=C)[C@H]([C@@](C([C@H]2O[C@@H]12)=O)(C)O)OC(C(=C)C)=O)C
MCULE-3122157928	0.72	[C@H]1(C[C@H]2OC(=O)C(=C)[C@@H]2[C@@H]([C@@H](OC(C)=O)[C@](C)(C([C@H]2O[C@@H]12)=O)O)OC(=O)C(=C)C)C
MolPort-038-386-083	0.72	CC12C3C(C(O)=O)C45CC(CCC4C3(OC1=O)C(O)C(O)C2O)C(=C)C5
MolPort-003-665-993	0.72	CC(C)(O)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]33C(=O)O[C@H]2[C@]13C
MolPort-006-668-365	0.72	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(O)CC(O)=O)C(O)C(C)(C)C1CC3
MolPort-046-690-754	0.72	CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
MolPort-046-682-790	0.72	CCCCCCCC\C=C\CCCCCCCC(=O)OC[C@H](CO)OC(C)=O
MolPort-027-641-220	0.72	CCCCCCCC\C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
MolPort-006-823-624	0.72	CCCCCCCC\C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C\CCCCCCCC
MolPort-003-925-153	0.72	CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(C)=O
MolPort-001-741-116	0.72	C[C@@H]1C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)C(C)=C)[C@@H](OC(=O)C(C)=C)[C@@](C)(O)C(=O)[C@H]2O[C@@H]12
MolPort-001-741-114	0.72	C[C@@H]1C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)C(C)=C)[C@@H](OC(C)=O)[C@@](C)(O)C(=O)[C@H]2O[C@@H]12
MolPort-039-141-967	0.71	CC(C)CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@]23C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C
MolPort-028-785-513	0.71	COC(=O)C(OC(=O)C1CC2CCC1C2)C1CC1
MolPort-039-338-274	0.71	CC(C)CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H]2C(CC=C3C[C@@H](O)CC[C@]23C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C
MolPort-001-739-325	0.71	OC(=O)C1OC(=O)C(CCCCCCCCC=C)C1(O)C(O)=O
MolPort-003-941-087	0.71	CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@H]2C(=O)C[C@@](C)(O[C@]12C)C=C
MolPort-002-312-408	0.71	CC1(C)C2(C)CCC1(OC2=O)C(=O)OC1CCCCC1
MCULE-1339344349	0.71	C1(C)(C(O)CC(=O)OC)C2CC(=C)C3(C)C(=O)C(C)OC(=O)C3C2(C)C(OC(=O)C)CC1C(O)(C)C
MCULE-2692138769	0.71	COC(C(C1CC1)OC(C1C2CC(CC2)C1)=O)=O
MCULE-4687597526	0.71	C1C[C@]2(C)[C@@]3([H])[C@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)[C@]4(C)[C@@]([H])(C(C)=O)CC[C@]4(O)C3CC=C2C[C@H]1O
MCULE-2092078447	0.71	C1(C(OC(C1(C(O)=O)O)C(O)=O)=O)CCCCCCCCC=C
MCULE-4357444587	0.71	C12(CCC(C(=O)O1)(C)C2(C)C)C(=O)OC1CCCCC1
MCULE-6732636598	0.71	[H]Cl.CC(CCC(=O)O[C@@H]1[C@@H]([C@]2(O[C@](C=C)(C)CC(=O)[C@]2(O)[C@]2(C)[C@@]1(C(CC[C@@H]2O)(C)C)[H])C)OC(=O)C)C
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