Analog ID	Similarity score	SMILES	Selection options Mcule | MolPort | All | None
MCULE-4354077810	0.86	[C@H]1(O)[C@H]2N(C)[C@H](C[C@@H](OC(=O)/C(=C/C)/C)C2)[C@H]1OC(/C(/C)=C/C)=O
MolPort-039-338-396	0.86	C\C=C(/C)C(=O)O[C@H]1[C@@H](O)[C@@H]2C[C@@H](C[C@H]1N2C)OC(=O)C(\C)=C\C
MolPort-009-757-738	0.83	OC(C(O)C(O)=O)C(O)=O.C\C=C1/C[C@H](C)[C@H](C)C(=O)OC[C@H]2CCN3CC[C@@H](OC1=O)[C@@H]23
MolPort-046-153-852	0.80	C\C=C(\C)C(=O)OC[C@H]1[C@@H](O)CN2CCC[C@H]12
MCULE-3001536995	0.80	[C@]12([H])CCCN1C[C@H](O)[C@@H]2COC(/C(=C\C)/C)=O
MolPort-007-549-187	0.79	C\C=C1/CC(C)C(C)(O)C(=O)OCC2CCN3CCC(OC1=O)C23
MolPort-006-111-401	0.79	C\C=C1\C[C@H](C)[C@@](C)(O)C(=O)OC[C@H]2CCN3CC[C@@H](OC1=O)[C@@H]23
MolPort-039-338-352	0.79	C\C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@H]2CCN3CC[C@@H](OC1=O)[C@@H]23
MolPort-002-527-317	0.79	C\C=C1\C[C@@H](C)[C@@](C)(O)C(=O)OC[C@H]2CCN3CC[C@@H](OC1=O)[C@@H]23
MolPort-001-970-710	0.79	C\C=C1\CC(C)C(C)(O)C(=O)OCC2CCN3CCC(OC1=O)C23
MolPort-039-339-124	0.79	C\C=C1\C[C@@H](C)[C@@](C)(O)C(=O)OC[C@H]2CCN3CC[C@@H](OC1=O)[C@H]23
MCULE-1098347199	0.79	C1(=C/C)/C[C@H]([C@@](C)(O)C(=O)OC[C@H]2CCN3CC[C@@H](OC/1=O)[C@@]23[H])C
MCULE-2453824717	0.79	C1(=O)C(=CC)C[C@@H](C)[C@@](C)(O)C(=O)OC[C@H]2CCN3CC[C@H]([C@]32[H])O1
MCULE-8392481784	0.79	C12(C3([H])COC(=O)C(C)(O)C([H])(C)CC(=CC)C(=O)OC1([H])CCN2CC3)[H]
MCULE-3408134534	0.79	[C@]12([C@@]3([H])COC(=O)[C@](C)(O)[C@@]([H])(C)CC(=CC)C(=O)O[C@]1([H])CCN2CC3)[H]
MCULE-9542568510	0.79	C1(=C/C)\C[C@H]([C@@](C)(O)C(=O)OC[C@H]2CCN3CC[C@@H](OC\1=O)[C@]23[H])C
MCULE-7322741531	0.79	C1(=C/C)\C[C@H]([C@@](C)(O)C(=O)OC[C@H]2CCN3CC[C@@H](OC\1=O)[C@@]23[H])C
MolPort-009-653-454	0.77	OC(C(O)C(O)=O)C(O)=O.C\C=C1\C[C@@H](C)C(C)(O)C(=O)OC[C@H]2CCN3CC[C@@H](OC1=O)[C@@H]23
MolPort-009-758-408	0.77	OC(C(O)C(O)=O)C(O)=O.C\C=C1\C[C@@H](C)[C@@](C)(O)C(=O)OC[C@H]2CCN3CC[C@@H](OC1=O)[C@@H]23
MolPort-035-813-702	0.77	OC(C(O)C(O)=O)C(O)=O.C\C=C1\CC(C)C(C)(O)C(=O)OCC2CCN3CCC(OC1=O)C23
MCULE-1506963069	0.77	C(O)(C(O)=O)C(O)C(O)=O.C1(=O)C(=CC)CC(C)C(C)(O)C(=O)OCC2CCN3CCC(C32)O1
MCULE-7838408162	0.77	C(O)(C(O)=O)C(O)C(O)=O.C1(=O)C(=CC)CC(C)C(C)(O)C(=O)OCC2CCN3CCC(C32[H])O1
MolPort-044-754-045	0.76	C[C@@H]1C\C(C)=C/C(=O)O[C@@H]2CCN3CC[C@H](COC(=O)[C@]1(C)O)[C@H]23
MCULE-5741931390	0.76	N1(C)C2CCC1CC(OC(/C(/C)=C\C)=O)C2
MCULE-4226767409	0.76	N1(C)C2CCC1CC(OC(/C(/C)=C/C)=O)C2
MCULE-1328502038	0.76	C(O[C@@H]1C[C@@H]2N(C)[C@@H](CC2)C1)(=O)/C(/C)=C/C
MCULE-4663213110	0.76	C1(=C/C)\C[C@H]([C@@](C)(O)C(=O)OC[C@H]2[C@H](O)CN3CC[C@@H](OC\1=O)[C@@]23[H])C
MolPort-006-111-467	0.76	C\C=C(/C)C(=O)O[C@H]1C[C@@H]2CC[C@H](C1)N2C
MolPort-046-153-866	0.76	C\C=C(\C)C(=O)OC1CC2CCC(C1)N2C
MolPort-044-754-029	0.76	C\C=C(/C)C(=O)OC1CC2CCC(C1)N2C
MolPort-039-338-347	0.76	C\C=C1\C[C@@H](C)[C@@](C)(O)C(=O)OC[C@H]2[C@H](O)CN3CC[C@@H](OC1=O)[C@@H]23
MolPort-044-754-020	0.75	CC(=O)O[C@@H]1C[C@@H]2N[C@H]1CC[C@H]2O
MCULE-9470084264	0.75	[C@H]1(OC(C)=O)[C@@H]2CC[C@@H](O)[C@@H](N2)C1
MCULE-8030008242	0.75	[C@@H]1(C)[C@H](C)[C@](O)(C)C(=O)OC[C@H]2CCN3CC[C@@H](OC1=O)[C@@]23[H]
MolPort-039-338-348	0.75	C[C@@H]1[C@H](C)[C@@](C)(O)C(=O)OC[C@H]2CCN3CC[C@@H](OC1=O)[C@@H]23
MCULE-4826245259	0.74	OC1CC2N(C)C(CC2OC(=O)C)C1
MCULE-7372965018	0.74	C(O[C@H]1C[C@@]2([H])N(C)[C@]1([H])C[C@@H](O)C2)(=O)C
MCULE-6360711273	0.74	C(O[C@H]1C[C@@]2([H])N(C)[C@]1([H])C[C@@H](O)C2)(=O)C.C(O)(=O)C
MolPort-038-941-695	0.74	CN1C2CC(OC(C)=O)C1CC(O)C2
MolPort-027-717-778	0.73	Cl.CC=CC(=O)OC[C@@H]1CCCN2CCCC[C@H]12
MolPort-000-748-737	0.73	[Cl-].C\C=C\C(=O)OC[C@@H]1CCC[NH+]2CCCC[C@H]12
MCULE-3592998988	0.73	CN1C(C)(C)CC2(OC(=O)CC2)C1
MCULE-8007991830	0.73	N1(C)C2CCC1CC(OC(=O)CCN1CCOCC1)C2
MolPort-000-917-836	0.73	CN1C2CCC1CC(C2)OC(=O)CCN1CCOCC1
MolPort-000-837-516	0.72	Cl.Cl.CN1C2CCC1CC(C2)OC(=O)CCN1CCOCC1
MCULE-5504260229	0.72	O=C1OC2C(NCCC2)C1
MCULE-5745558790	0.72	C1(=O)OCC2NCCCC12
MCULE-4712401568	0.72	Cl.Cl.N1(C)C2CCC1CC(OC(=O)CCN1CCOCC1)C2
MCULE-2781218490	0.72	N12CCOC(CCC(=O)OC(CC1(C)C)CC2(C)C)=O
MolPort-035-681-744	0.72	CN1C2CC(OC(C)=O)C1CC(=O)C2
MolPort-002-531-325	0.72	COCC1CCCN1CC1[C@H]2CC3C4(CO4)CCC[C@]3(C)C[C@H]2OC1=O
MCULE-2868704165	0.71	[N+]12(CCCC[C@]1([H])[C@@H](CCC2)COC(=O)C(C)=C)C
MolPort-002-512-509	0.71	CC1CN(CC2[C@H]3CC4C5(CO5)CCC[C@]4(C)C[C@H]3OC2=O)CC(C)O1
MolPort-002-511-364	0.71	CC(=C)C(=O)OC[C@@H]1CCC[N+]2(C)CCCC[C@H]12
MolPort-002-532-611	0.71	COCC1CCCN1CC1[C@H]2CC3C(=C)CCC[C@]3(C)C[C@H]2OC1=O
MolPort-044-459-851	0.70	O=C1OC(CN2CCOCC3(CCCC3)C2)CC11CCC1
MCULE-1784214054	0.70	O=C1C2(CCC2)CC(CN2CC3(CCCC3)COCC2)O1
MCULE-1653653200	0.70	OC[C@@]12NCC[C@@H]1C(=O)OC2
MCULE-3636847680	0.70	[I-].[N+]12(CCCC[C@]1([H])[C@@H](CCC2)COC(=O)C(C)=C)C
MolPort-002-509-999	0.70	CC1CN(CC2[C@H]3C[C@H]4C(=C)CCC[C@]4(C)C[C@H]3OC2=O)CC(C)O1
MolPort-000-738-299	0.70	[I-].CC(=C)C(=O)OC[C@@H]1CCC[N+]2(C)CCCC[C@H]12
MolPort-029-929-486	0.69	CC(=C)COCCNC1C2CCOC2C11CCCC1
MolPort-046-153-844	0.69	C\C=C(\C)C(=O)O[C@@H]1CCN2CC=C(CO)[C@H]12
MolPort-003-873-355	0.69	CC[C@H]1[C@@H]2OC(=O)[C@@H](C)[C@@H]2[C@H]2C[C@@H]([C@@H]3C[C@H](C)C(=O)O3)N3CCCC[C@H]1[C@H]23
MolPort-035-705-684	0.69	CC[C@H]1[C@H]2OC(=O)[C@@H](C)[C@H]2[C@@H]2C[C@@H]([C@@H]3C[C@H](C)C(=O)O3)N3CCCC[C@H]1[C@H]23
MolPort-039-338-825	0.69	CCC1C2OC(=O)C(C)C2C2CC(C3CC(C)C(=O)O3)N3CCCCC1C23
MolPort-046-674-164	0.69	Cl.OC[C@]12COC(=O)[C@H]1CCN2
MolPort-046-651-718	0.69	CCOC(=O)C1NCCC1C1CCCO1
MolPort-046-657-760	0.69	CC(C)(C)OC(=O)C1NCCC1C1CCCO1
MolPort-009-758-530	0.69	OC(=O)C(O)=O.COCC1CCCN1CC1[C@H]2CC3C4(CO4)CCC[C@]3(C)C[C@H]2OC1=O
MCULE-8509255158	0.69	[C@@]12([H])[C@H](OC(=O)/C(=C\C)/C)CCN1CC=C2CO
MCULE-6346137087	0.69	CC(COCCNC1C2(CCCC2)C2C1CCO2)=C
MCULE-3698049960	0.69	C1C[C@]2([H])[C@@H](CC)[C@]3([H])OC(=O)[C@@H](C)[C@]3([H])[C@@]3([H])C[C@@]([H])([C@]4([H])C[C@H](C)C(=O)O4)N([C@]23[H])CC1
MCULE-4190733223	0.69	C1CC2C(CC)C3OC(=O)C(C)C3C3CC(C4CC(C)C(=O)O4)N(C23)CC1
MCULE-4995633237	0.69	O=C1O[C@]2([H])[C@]([C@@]3([C@]4([C@]([C@H]2CC)([H])CCCCN4[C@H]([C@H]2OC(=O)[C@@H](C)C2)C3)[H])[H])([H])[C@@H]1C
MCULE-2234824021	0.69	C1C[C@]2([H])[C@@H](CC)[C@@]3([H])OC(=O)[C@@H](C)[C@@]3([H])[C@]3([H])C[C@@]([H])([C@]4([H])C[C@H](C)C(=O)O4)N([C@]23[H])CC1
MCULE-2505880600	0.69	OC[C@@]12NCC[C@@H]1C(=O)OC2.Cl
MCULE-6328173316	0.69	OC(C1CN(C2CC(C3CC3)OC2)C1)=O
MCULE-8244262888	0.69	CCOC(C(C(NCC1OC(C)CC1)C)C)=O
MCULE-9285535526	0.69	CCOC(C1CCC(N[C@H]2[C@H]3O[C@H](CC3)C2)CC1)=O
MCULE-9550261096	0.69	CC(OCCN1C2C(C(OC(C)(C)C)=O)CC1CC2)(C)C
MCULE-2986488119	0.69	C1CC(C(=O)OCC2CCC[N+]3(C)CCCCC32)NCC1
MolPort-002-514-906	0.69	C[C@]12CCCC(=C)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)C1CN1CCOCC1
MolPort-002-511-976	0.69	CC1CN(CC2[C@H]3C4OC44[C@@H](C)CCC[C@]4(C)C[C@H]3OC2=O)CC(C)O1
MolPort-039-287-843	0.69	CCOC(=O)C(C)C(C)NCC1CCC(C)O1
MolPort-039-231-580	0.69	CCOC(=O)C1CCC(CC1)N[C@@H]1C[C@H]2CC[C@@H]1O2
MolPort-039-290-059	0.69	CC(C)(C)OCCN1C2CCC1C(C2)C(=O)OC(C)(C)C
MolPort-044-722-541	0.68	CC(C)C(O)(C(C)O)C(=O)OC1CCN2CCCC12
MolPort-002-509-606	0.68	C=CC(=O)OC[C@@H]1CCCN2CCCC[C@H]12
MolPort-002-514-288	0.68	C[N+]12CCCC[C@@H]1[C@H](COC(=O)C=C)CCC2
MolPort-030-033-274	0.68	CC1(C)CC(NCCC2CCOC2=O)C(C)(C)O1
MolPort-002-516-478	0.68	C[C@@H]1C[C@@H]2OC(=O)C(CN3CCOCC3)[C@H]2[C@H](O)[C@]2(C)[C@H](C[C@H](OC(C)=O)C12)OC(C)=O
MCULE-9482753335	0.68	C(=O)(OC1CCN2CCCC21)C(O)(C(C)C)C(C)O
MCULE-4094691449	0.68	N12CCCC[C@]1([H])[C@@H](CCC2)COC(=O)C=C
MCULE-5975824916	0.68	[N+]12(CCCC[C@]1([H])[C@@H](CCC2)COC(=O)C=C)C
MCULE-6634764110	0.68	CC1(OC(C)(C)C(NCCC2C(=O)OCC2)C1)C
MCULE-2577773053	0.68	O=C1CCC2(CCCNC2)O1
MCULE-7601880415	0.68	N1(C)C2CCC1CC(OC(=O)CN1CCCCC1)C2
MCULE-9432103602	0.68	[I-].C1CC(C(=O)OCC2CCC[N+]3(C)CCCCC32)NCC1
MolPort-000-707-524	0.67	[I-].C[N+]12CCCC[C@@H]1[C@H](COC(=O)C=C)CCC2
MolPort-044-461-881	0.67	CCCCOC(=O)CCN1CCOC(C1)C1CC1
MolPort-005-943-127	0.67	CCCC(=O)O[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O
MolPort-002-510-187	0.67	C[C@@H]1C[C@@H]2OC(=O)C(CN3CCOCC3)[C@H]2[C@H](OC(C)=O)[C@]2(C)[C@@H](O)C[C@H](OC(C)=O)C12
MolPort-002-104-006	0.67	Cl.Cl.CN1C2CCC1CC(C2)OC(=O)CN1CCCCC1
MolPort-042-693-459	0.67	O=C1OC(CN2CCCC22CCC2)CC11CC1
MolPort-046-153-871	0.67	CC(C)CC(=O)OC1CC2CC(O)C(C1)N2C
MolPort-027-836-695	0.67	Cl.O=C1CCC2(CCCNC2)O1
MolPort-039-052-246	0.67	[H][C]123OC(=O)[C]1([H])([C@@H]2C(C)C)[C@H]1CC[C@@H]2CN(C)[C@@H]3[C@]12C
MCULE-3871974740	0.67	CCCCOC(CCN1CC(C2CC2)OCC1)=O
MCULE-5410367230	0.67	[N+]12(CCCC[C@]1([H])[C@@H](CCC2)COC(=O)C=C)C.[I-]
MCULE-5767001644	0.67	CC(C(O)=O)CN1C2C(COC2)CCC1
MCULE-5501061381	0.67	OC(CCN1C2C(COC2)CCC1)=O
MCULE-1450082233	0.67	O=C1CCN(C2CC(C3CC3)OC2)CC1
MCULE-7153043833	0.67	CCOC1CC2(CN(CC3OC(=O)C4(CC4)C3)CC2)C1
MCULE-2974917831	0.67	C(CCC)(=O)O[C@H]1CN2CC[C@H](O)[C@]2([H])[C@@H](O)[C@@H]1O
MCULE-9168847239	0.67	CCCC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@@]2([H])N(CC[C@H]2O)C1
MCULE-3780127528	0.67	O=C1C2(CC2)CC(CN2C3(CCC3)CCC2)O1
MCULE-4869122368	0.67	C1C(O)C2N(C)C1CC(OC(CC(C)C)=O)C2
MCULE-1082408800	0.67	[C@@]12([H])[C@@H](C(C)C)[C@@]([H])([C@@]3(CC[C@]4([C@]3(C)[C@]1([H])N(C)C4)[H])[H])C(=O)O2
MCULE-7419259479	0.67	CC(C1C2OC(=O)C1C1C3(C)C2N(C)CC3CC1)C
MCULE-9729146455	0.67	N1(C)C2CCC1CC(OC(CNC1CCCCC1)=O)C2
MCULE-8673137679	0.67	OC(C(CN1C2C(COC2)CCC1)=C)=O
MCULE-1468733429	0.67	N1(C)C2CCC1CC(OC(=O)CN1CCCCC1)C2.Cl.Cl
MCULE-9482796143	0.67	Cl.O=C1CCC2(CCCNC2)O1
MCULE-3024990220	0.67	C12C3CCC(CC1O2)N3C(C)(C)C
MCULE-6829582666	0.67	Cl[H].C(CCC)(=O)O[C@H]1CN2CC[C@H](O)[C@]2([H])[C@@H](O)[C@@H]1O
MCULE-3024840480	0.67	Cl.CCOC1CC2(CN(CC3OC(=O)C4(CC4)C3)CC2)C1
MCULE-3535284849	0.67	COCC1(CCOCC1)CNC1C2(OCCC2)CCC1
MCULE-2772273482	0.67	CC(N1C2C(COC2)CCC1)CC(O)=O
MolPort-044-444-574	0.67	Cl.CCOC1CC2(C1)CCN(CC1CC3(CC3)C(=O)O1)C2
MolPort-046-417-126	0.67	Cl.CCCC(=O)O[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O
MolPort-046-736-477	0.67	CC(C)(C)OC(=O)[C@]12COC[C@@H]1NCCC2
MolPort-002-103-737	0.66	Cl.Cl.CN1C2CCC1CC(C2)OC(=O)CNC1CCCCC1
MolPort-002-726-877	0.66	COCCN1CCC(OC(C)=O)C2CCCCC12
MolPort-028-784-518	0.66	CCC1(COC(=O)C2CC3CCC2C3)CCCN1C
MolPort-023-332-296	0.66	COC1CC(C)(C)N(CCOC(=O)CCC(C)=O)C(C)(C)C1
MolPort-039-062-264	0.66	COC1CC(C)(C)N(CCOC(=O)CCC(C)=O)C(C)(C)C1
MolPort-035-848-310	0.66	C(C1CCC2(CCCCC2)O1)N1CCOCC2(CCOCC2)C1
MolPort-046-153-835	0.66	C[C@@H]1C[C@@]2(C)CC(=O)O[C@@H]3CCN4CC[C@H](COC(=O)[C@]1(C)O2)[C@H]34
MCULE-3532125991	0.66	[C@]12(OC([C@@H](C)C1)=O)[C@@H](OC)CCCN1[C@@]([H])(CC[C@]21[H])[C@@]1([H])OC([C@@H](C)C1)=O
MCULE-8599273844	0.66	Cl.Cl.N1(C)C2CCC1CC(OC(CNC1CCCCC1)=O)C2
MCULE-9015308869	0.66	C12COCC1NCCC2C(O)=O
MCULE-8978021306	0.66	C=CC[N+]1(CCCCC1)[C@@H]1[C@H](OC(=O)CC)[C@]2(C)[C@@]([C@]3([C@@](CC2)([H])[C@]2(C)[C@@](C[C@@H]([C@H](C2)N2CCCCC2)OC(=O)C)([H])CC3)[H])([H])C1
MCULE-4334513380	0.66	CCC1(N(C)CCC1)COC(C1C2CC(CC2)C1)=O
MCULE-7611623453	0.66	C(N1CC2(CCOCC2)COCC1)C1OC2(CCCCC2)CC1
MCULE-1417245010	0.66	CC1(CC(OC)CC(C)(C)N1CCOC(=O)CCC(=O)C)C
MCULE-9559561642	0.66	CC(C=O)(CN1C2COCC2CCC1)C
MCULE-4751392649	0.66	C12CCCCC1N(CCC2OC(C)=O)CCOC
MCULE-7291134473	0.66	CC(CCN1C2C(COC2)CCC1)=O
MCULE-6948520599	0.66	O=CCCN1C2C(COC2)CCC1
MCULE-5706880350	0.66	C1[C@]2(C)C[C@@H](C)[C@@](C)(O2)C(=O)OC[C@H]2CCN3CC[C@@H](OC1=O)[C@@]23[H]
MCULE-3630172217	0.66	C1CC2C(CCCN2CC1)COC(=O)CN1CCOCC1
MCULE-8670586100	0.66	N1C(C)(C)CC(CC1(C)C)OC(=O)C=CC(=O)OC1CC(C)(C)NC(C)(C)C1
MCULE-2226855694	0.66	CCCCNC(C(OCC)=O)C1COCCC1
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