PatWalters/_molpipeline_shap_error.ipynb

Created March 14, 2025 15:35

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biogen_logS.csv

	Internal ID	Vendor ID	SMILES	CollectionName	logS
	Mol1	317714313	CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12	emolecules	0.089905111
	Mol2	324056965	CCOc1cc2nn(CCC(C)(C)O)cc2cc1NC(=O)c1cccc(C(F)F)n1	emolecules	0.550228353
	Mol4	194963090	CC(C)(Oc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cc1)C(=O)O	emolecules	1.657055853
	Mol6	316230505	CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1	emolecules	1.033423755
	Mol9	EN300-97039	C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1	enamineBB_pmc	0.93399
	Mol12	2171363	COc1ccc(S(=O)(=O)N2CCC(N3CCC(C)CC3)CC2)cc1	emolecules	1.751610089
	Mol16	300112437	COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2	emolecules	1.818225894
	Mol17	48544545	N#Cc1ccc2[nH]c(O)c(-c3ccc(CN4CCOCC4)cn3)c2c1	emolecules	1.414137362
	Mol18	44507857	CCCc1cc(N2CCc3c(nc(C4CC4)n3C)C2)n2ncnc2n1	emolecules	1.726482697
	Mol21	106663882	C=CC(=O)N1C[C@H](Nc2ncnc3[nH]ccc23)CC[C@@H]1C	emolecules	1.729974286
	Mol23	316756775	[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC	emolecules	1.229809783
	Mol24	114309331	C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1	emolecules	1.004321374
	Mol25	53744933	Nc1n[nH]cc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl	emolecules	1.475235223
	Mol26	207623013	Cc1c(-c2c(F)cc(C(N)=O)c3[nH]c4c(c23)CC[C@H](C(C)(C)O)C4)cccc1-n1c(=O)c2cccc(F)c2n(C)c1=O	emolecules	0.380211242
	Mol27	324038090	Cn1cc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[C@@H](C#N)C4)c3)n2)cn1	emolecules	0.342422681
	Mol28	322748925	O=C(Nc1cccnc1)c1ccnc(NC(=O)C2CC2)c1	emolecules	1.610127613
	Mol30	36557633	N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1	emolecules	1.538196578
	Mol31	1447149	CC(C)(C)c1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1	emolecules	0.397940009
	Mol33	LN01345100	CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1	labnetworkBB	1.810232518
	Mol35	68868488	C=CC(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1	emolecules	1.75089392
	Mol36	316276642	CC(C)(C=C(C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1	emolecules	1.553276046
	Mol37	324043470	CC#CC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1	emolecules	0.431363764
	Mol39	252308493	C[C@@H]1c2nnn(-c3ncc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl	emolecules	1.548389418
	Mol40	32130783	COc1ccccc1-c1cc(NC(=O)c2cccc(N3CCNC3=O)c2)[nH]n1	emolecules	0.774516966
	Mol41	202119	Nc1ncc(-c2cccc(C(F)(F)F)c2)c(C2CCCCN2C(=O)c2ccccc2)n1	emolecules	1.399673721
	Mol42	110118917	O=C(Nc1cccc(-c2nncn2C2CC2)c1)c1cc(-n2cnc(C3CC3)c2)ccn1	emolecules	1.653212514
	Mol43	207447	Fc1ccccc1-c1c[nH]nc1C1CCCN1Cc1ccc2ncccc2c1	emolecules	1.465382851
	Mol44	313516892	Cc1nccc(-c2cn(Cc3ccccc3)c3cnccc23)n1	emolecules	1.527333397
	Mol45	168892617	CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12	emolecules	1.247359422
	Mol46	313548577	Cc1c(Cl)ccc2cc3n(c12)[C@@H](C)CNC3=O	emolecules	1.522444234
	Mol47	49863827	Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCNC1	emolecules	1.601516784
	Mol48	53790787	Cc1nnc(CN(C)CC(C)Oc2ccc(Cl)c(Cl)c2)n1C	emolecules	1.51851394
	Mol49	45816980	COc1nn(C)cc1C(=O)Nc1cccc(-c2cnc3n2CCC3)c1	emolecules	1.559308011
	Mol50	89942308	COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@@](C)(=N)=O)c2)n1	emolecules	1.729974286
	Mol51	48239418	Cc1ncc(CN2CC[C@@H](Nc3cncc(Cl)n3)[C@@H](C)C2)s1	emolecules	1.722633923
	Mol52	139133	Cc1ccc(C(=O)N2CCC(Cc3ccccc3-c3ccccc3)(C(=O)N(C)C)CC2)s1	emolecules	1.376576957
	Mol53	89942282	CCc1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1	emolecules	1.780317312
	Mol54	28294753	C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12	emolecules	1.614833965
	Mol55	139117	CN(C)C(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)C2CCCO2)CC1	emolecules	1.924795996
	Mol56	202525	CC(=O)Nc1ccc(C(=O)N2CCCCC2c2nc(N)ncc2-c2ccc(Cl)cc2)cc1	emolecules	1.761927838
	Mol57	202527	CC(=O)Nc1ccc(C(=O)N2CCCCC2c2nc(N)ncc2-c2cccc(Cl)c2)cc1	emolecules	1.759667845
	Mol58	31929526	O=C1CN(c2ccc(Nc3nccc(C(F)(F)F)n3)cn2)CCN1	emolecules	1.710117365
	Mol59	189638257	O=C1NCCN(C(=O)c2ccc3nccn3c2)C1c1ccccc1C(F)(F)F	emolecules	1.84260924
	Mol60	189741166	Cc1cc(F)ccc1C1C(=O)NCCN1C(=O)c1ccc2nccn2c1	emolecules	1.793790385
	Mol61	49311027	O=C1NCCN(C(=O)c2ccncc2)C1c1ccccc1Cl	emolecules	1.645422269
	Mol62	1284751	C[C@H]1CN(C(=O)CC(c2ccccc2)c2ccccc2)C[C@@H](C)O1	emolecules	1.718667735
	Mol63	299989682	CN1[C@H]2CC[C@@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2	emolecules	1.716837723
	Mol64	140075	CC(C)(C)C(=O)N1CCC(Cc2ccc(-c3cccs3)cc2)(C(=O)N2CCCC2)CC1	emolecules	1.361727836
	Mol65	49901113	OC[C@H](Nc1cncc(-c2ccc3[nH]ncc3n2)c1)c1ccccc1	emolecules	1.514149134
	Mol66	200967	Cc1ncsc1C(=O)N1CCCCC1c1nc(N(C)C)ncc1-c1cccc(Cl)c1	emolecules	1.260071388
	Mol67	32236728	OCC1CCCCN1Cc1ccc(Cl)c(Cl)c1	emolecules	1.62324929
	Mol68	48337674	CC(=O)N1CCN(c2nc(C(F)(F)F)nc3sc(C)c(C)c23)CC1	emolecules	1.710117365
	Mol69	180601629	COc1ccccc1C(=O)Nc1ccc2cc[nH]c2c1	emolecules	0.69019608
	Mol70	17268136	c1ccc(Oc2cccc(CN(CCN3CCOCC3)Cc3cccnc3)c2)cc1	emolecules	1.824125834
	Mol71	32449297	COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCCN(Cc4cccc(F)c4)[C@H]23)cc1	emolecules	1.653212514
	Mol72	324071118	Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12	emolecules	1.372175286
	Mol73	2066408	OCC1CCCCN1Cc1ccc(-c2ccccc2)cc1	emolecules	1.620136055
	Mol74	89942016	Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12	emolecules	0.880813592
	Mol75	72973189	CC1(C)CC(Oc2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1	emolecules	1.11058971
	Mol76	32234428	Cc1nnc(-c2ccc3occ(-c4ccc(S(C)=O)cc4)c3c2)o1	emolecules	1.651278014
	Mol77	202517	Cc1ncsc1C(=O)N1CCCCC1c1nc(N)ncc1-c1cccc(C(F)(F)F)c1	emolecules	1.155336037
	Mol78	45636709	O=C(Nc1ccc2ccccc2n1)c1ccc(N2CCOC2=O)cc1	emolecules	0.45484486
	Mol79	104447483	O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21	emolecules	0.662757832
	Mol80	300003450	O=S(=O)(c1cccc2cnccc12)N1CCCNCC1	emolecules	1.780605306
	Mol81	317744209	C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccoc23)c1	emolecules	1.456366033
	Mol82	13329354	CCN1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1	emolecules	1.409764104
	Mol83	49837463	O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1	emolecules	1.673020907
	Mol84	316273071	CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O	emolecules	1.82672252
	Mol85	49259954	CCN(C/C=C\c1ccc(C2CCCCC2)c(Cl)c1)C1CCCCC1	emolecules	0.819543936
	Mol86	317503340	NCCN1CCN(C/C=C/C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)CC1	emolecules	1.480006943
	Mol87	44507855	Cn1c(C2CC2)nc2c1CCN(c1ncnc3ccsc13)C2	emolecules	1.702430536
	Mol88	LN00198968	CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1	labnetworkBB	0.720159303
	Mol89	319760048	COc1nn(C)cc1C(=O)Nc1cccc2cnccc12	emolecules	1.607455023
	Mol90	393556	CNC(=O)C1(Cc2ccc(-c3ccncc3)cc2)CCN(Cc2cccc(F)c2)C1	emolecules	1.759667845
	Mol140	313513564	CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1	emolecules	1.596926814
	Mol143	32021190	O=C1CCC(=O)N1Cc1nc(C23CC4CC(CC(C4)C2)C3)cs1	emolecules	1.630936119
	Mol144	Z29433525	O=C(Nc1nc2c(s1)COc1ccccc1-2)c1cnc(Cl)c(Cl)c1	enamineHTS	0.568201724
	Mol147	301048201	CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1	emolecules	0.439332694
	Mol148	106928257	O=C(Nc1nc2cc(C(F)(F)F)cc(NC3CC3)n2n1)c1cccnc1	emolecules	0.041392685
	Mol149	315276693	COc1cc(Nc2cc(-c3cccc(C#N)c3)ccn2)ccc1N1CCN(C)CC1	emolecules	1.660865478
	Mol153	95696282	CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F	emolecules	1.729002709
	Mol154	89942320	C[C@@]1(c2ncncc2F)NC(=O)c2cc(-c3cn[nH]c3)ccc21	emolecules	1.573741642
	Mol155	71008775	Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1	emolecules	1.811239773
	Mol157	104336645	C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1	emolecules	1.663229635
	Mol158	315272596	Nc1ncc(-c2cc(C3C4CN(C5COC5)CC43)n(CC3CC3)n2)cc1C(F)(F)F	emolecules	0.484299839
	Mol160	46339059	C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1	emolecules	0.579783597
	Mol162	320405235	C=CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C	emolecules	1.770115295
	Mol164	317451564	N#CN1CCC[C@H](n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)C1	emolecules	1.555094449
	Mol165	313519451	CC(=O)NCCNc1cc(Cl)nn2c(-c3cccc(S(=O)(=O)N(C)C)c3)c(C)nc12	emolecules	1.660960292
	Mol166	35732653	Cc1c[nH]c(=O)n1-c1ccc(C(=O)Nc2ccc3ccccc3n2)cc1	emolecules	0.770852012
	Mol167	42768719	CNC(=O)c1cccc(NC(=O)N2CCC(Oc3ccccc3Cl)CC2)c1	emolecules	1.837525309
	Mol168	11480017	COc1ccc(OCC(=O)Nc2cccc(Cl)c2N2CCN(C(C)=O)CC2)cc1	emolecules	0.672097858
	Mol169	2057338	c1ccc(-c2ccc(CN3CCCCCCC3)cc2)cc1	emolecules	0.977723605
	Mol170	11480019	CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)COc2ccccc2Cl)CC1	emolecules	1.290034611
	Mol173	5514552	O=C(c1sc(N2CCOCC2)nc1-c1ccccc1)N1CCCCC1	emolecules	1.766115283
	Mol174	36571105	Cc1ccccc1-c1nc(Cn2ccnc2C(C)C)c(C)o1	emolecules	1.690284703
	Mol175	36427432	CCc1nc2cc(-c3c(OC)cccc3OC)ccc2o1	emolecules	1.279210513
	Mol176	73036824	O=C(C1CCC(O)CC1)N1CCCN(c2ccc(F)cc2)CC1	emolecules	1.906873535
	Mol177	32409538	CCn1ncnc1-c1[nH]cnc1-c1ccccc1	emolecules	1.362293938
	Mol178	31890078	Cc1nnc(NCCc2ccc3c(c2)OCO3)c(C#N)c1C	emolecules	1.350248018
	Mol179	49994071	Cc1nc(N2CCn3ccnc3C2)c2cnn(C)c2n1	emolecules	1.517063873
	Mol180	31930262	Cc1cc(CN(C)Cc2cscn2)no1	emolecules	1.457124626
	Mol181	32132063	Cc1occc1C(=O)NCC(=O)Nc1nc2cc(Cl)ccc2n1C	emolecules	1.434568904
	Mol182	13475108	CCNC(=O)c1ccc(CS(C)(=O)=O)cc1	emolecules	1.611723308
	Mol183	31209008	c1ccc(-c2noc(NC3CC3)n2)cc1	emolecules	1.451786436
	Mol184	Z224124934	Cc1nn(C)c2sc(C(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)cc12	enamineHTS	1.867644234
	Mol185	300620222	CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c1	emolecules	1.89187183
	Mol186	33312761	O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccccn1	emolecules	1.69862243
	Mol187	1552730	COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)s2)c1	emolecules	1.591064607
	Mol188	18877730	O=C(CSc1nccn1C1CC1)Nc1c(Cl)cc(Cl)cc1C(=O)O	emolecules	0.385606274
	Mol189	32093544	CCN1CCC(CNC(=O)c2cc(C)nc3cc(F)ccc23)CC1	emolecules	1.57054294
	Mol190	31384184	COc1ccc(CCC(=O)N2CCCNCC2)cc1	emolecules	1.552668216
	Mol191	425680	Cc1cc(-c2cnn(CCNC(=O)c3sc(C)nc3C)c2C2CC2)on1	emolecules	1.826851948
	Mol192	30400370	O=C(CSc1nc2nc(O)cc(O)c2s1)c1ccc(-c2ccccc2)cc1	emolecules	0.84509804
	Mol193	36675429	C#CCNC(=O)CN1CCCN(C(=O)c2cccc(C)n2)CC1	emolecules	1.562530769
	Mol194	48247380	CN(C)c1ccc2c(c1)OCCN2C(=O)NCc1cccnc1	emolecules	1.682325619
	Mol195	32080176	O=C(NCc1ccc(CO)c(F)c1)Nc1ccccc1	emolecules	1.546542663
	Mol196	44712587	CCCOc1ccccc1C(=O)N1CC(Oc2cccc(OC)c2)C1	emolecules	1.626340367
	Mol197	29621147	O=C(c1ccc(-n2cccn2)nc1)N1CCN(c2ccccc2O)CC1	emolecules	1.62838893
	Mol198	4017382	COc1ccc(CCNCc2ccc(-c3ccccc3)o2)cc1OC	emolecules	1.870813424
	Mol199	42907173	CSCC(=O)N1CCN(C(=O)CSC)C2(CCCCC2)C1	emolecules	1.703549298
	Mol200	24501994	CCCCNC(=O)c1cccc2ncccc12	emolecules	1.467312063
	Mol201	30455849	COc1cccc(OCCCn2cncc2-c2cc3c(cc2C)n(C)c(=O)n3C)c1	emolecules	1.743274524
	Mol202	32063538	Cc1ccc(C(=O)N2CCN(C(=O)NCC(=O)N3CCCC3)CC2)cc1F	emolecules	1.87875152
	Mol203	11964390	COC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccc(OC)c(F)c2)c1C	emolecules	1.674585602
	Mol204	49292072	Cc1cc(OCC(=O)N(C)C2CCCCCCC2)no1	emolecules	1.642068627
	Mol205	73032016	CC(C)CNc1nnc(SCc2ccncc2)s1	emolecules	1.680788612
	Mol206	24884318	COc1c(C)cccc1CN1CCC(O)(c2ccc(F)cc2)CC1	emolecules	1.59900924
	Mol207	17091023	Cc1nn(-c2ccc(C(=O)O)cc2C#Cc2ccccc2)c(C)c1C	emolecules	1.666424373
	Mol208	161275	Cc1cc(C)nc(Nc2ccc(C3CCCN(CC(=O)N4CCCC4)C3)nc2)n1	emolecules	1.823637222
	Mol209	31341416	CCc1nc2ccccc2n1CC(=O)N1CCNC(=O)C1	emolecules	1.704150517
	Mol210	48547363	O=C1Nc2ccccc2O[C@H]2C[C@@H]1N(CC1CC1)C2	emolecules	1.624282096
	Mol211	49646610	CCN(C/C=C/c1ccc(F)cc1)Cc1nc(COC)no1	emolecules	1.504742636
	Mol212	1296389	CC(=O)Nc1ccc2nc(C)cc(O)c2c1	emolecules	1.587710965
	Mol213	318302594	O=C(NC[C@@H]1CCN(c2ccccc2)C1)N1CCc2ccccc2C1	emolecules	1.075546961
	Mol214	31959693	CC1CCN(CCNC(=O)c2ccncc2)CC1	emolecules	1.533899101
	Mol215	35701590	CCN1CCC(N(C)c2ncnc3c2cnn3C)CC1	emolecules	1.614897216
	Mol216	36303318	CN(CC#N)C(=O)c1cccc(CN2CCCC2)c1	emolecules	1.543074235
	Mol217	146921	Cc1cc2nc(CCC(=O)N3CCC(c4ccc(C(=O)N(C)C)c(N)n4)CC3)[nH]c2cc1C	emolecules	1.59835271
	Mol218	250347	O=C(c1cc2ccccc2[nH]1)N1C[C@@H](O)[C@H](N2CCOCC2)C1	emolecules	1.658869592
	Mol219	25002833	CNC(=O)C1CCN(Cc2ncc(-c3ccc(F)cc3)o2)CC1	emolecules	1.29666519
	Mol220	2877070	COc1ccc(C)cc1NC(=O)CN1CCc2ccccc2C1	emolecules	1.191171456
	Mol221	33297597	O=C(CCOc1ccccc1)N1CCCC1	emolecules	1.589949601
	Mol222	48234480	c1ccc(-c2n[nH]c(C3CCN(c4ccccn4)CC3)n2)cc1	emolecules	1.536558443
	Mol223	11480138	COc1ccc(-n2cc3c(c2-c2ccccc2Br)c(=O)n(C)c(=O)n3C)cc1	emolecules	0.691965103
	Mol224	32065258	CC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)F)c1	emolecules	1.671635597
	Mol225	49874322	COc1ccc(CN2CCC(c3nc(C(C)C)no3)CC2)c(F)c1	emolecules	1.67329744
	Mol226	35762297	Cc1nnc(NCC(=O)N2CCc3sccc3C2)c(C#N)c1C	emolecules	1.553883027
	Mol227	49915301	CCNC(=O)C1CN(c2cccc(C#N)n2)C1	emolecules	1.632558515
	Mol228	25737863	O[C@@H]1C[C@@H](c2nc(-c3ccccc3)no2)N(Cc2ccccc2)C1	emolecules	1.619093331
	Mol229	137015	CCCn1cc(C(=O)N2CCC(c3n[nH]cc3C(=O)N(C)Cc3ccccc3)CC2)cn1	emolecules	1.656098202
	Mol230	46615054	c1ccc(CO[C@@H]2CCC[C@H]2n2cc(-c3nccs3)nn2)cc1	emolecules	1.195346058
	Mol231	3347988	Cc1cc(C(=O)N(C)Cc2ccc(Br)cc2)no1	emolecules	1.80611211
	Mol232	8296397	NCc1cccc(C(=O)N2CCCC2)c1	emolecules	1.404833717
	Mol233	48806523	Cc1ncsc1CN1CCCN(c2nc3ccccc3[nH]2)CC1	emolecules	1.714916248
	Mol234	24121680	Cc1ccccc1CNC(=O)c1ccc(-n2ccnc2)nc1	emolecules	1.639386869
	Mol235	24121594	O=C(NCc1cnn(-c2ccccc2)c1)C1CCC1	emolecules	1.501196242
	Mol236	33303147	CNC(=O)c1ccc(N2CCCC2)nc1	emolecules	1.540329475
	Mol237	29578498	Cc1cc(C)nc(N(C)CC(=O)NC2CC2)n1	emolecules	1.542825427
	Mol238	29578860	Cc1cc(C(=O)Nc2cccc3ncccc23)on1	emolecules	1.656768779
	Mol239	49993241	CN(c1ncnc2c1cnn2CCO)C1CCCCC1	emolecules	1.650307523
	Mol240	44811748	NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O	emolecules	1.646893624
	Mol241	31968180	CN1CCN(c2ccc(NC(=O)c3ccccc3Cl)nc2)CC1	emolecules	1.660486016
	Mol242	48304378	Cc1cc(OCc2ncc(C(C)(C)C)o2)nn1C	emolecules	1.266936911
	Mol243	48237764	Clc1cccc(CNc2nc(C3CC3)no2)c1	emolecules	1.466719372
	Mol244	410858	Cc1ccc(-c2nc(NCc3ccco3)ncc2-c2cc(C)no2)cn1	emolecules	1.012837225
	Mol245	329500	O=C(c1ccccc1F)N1CCC[C@@H]1Cn1nnn(-c2cccs2)c1=O	emolecules	1.51851394
	Mol246	49953876	COc1nc(C)nc(N(C)Cc2nccs2)c1C	emolecules	1.473778835
	Mol247	36308604	O=C(c1ccc2c(c1)OCO2)N1CCC(c2n[nH]c(C3CC3)n2)CC1	emolecules	1.432006687
	Mol248	27415022	CN(Cc1cccc(C#N)c1)Cc1ccccc1C#N	emolecules	1.467756051
	Mol249	45649160	CN1CCN(Cc2noc(Cc3ccccc3)n2)c2ccccc21	emolecules	1.149219113
	Mol250	24883078	COc1ccc(C2(NCc3ccc(N4CCCC4=O)cc3)CC2)cc1	emolecules	1.911317442
	Mol251	150563	O=C(c1cccnc1)N1CCCC(c2cccc(-c3cccc(Cl)c3)n2)C1	emolecules	1.555698895
	Mol252	48247166	CNC(=O)c1ccc(N(C)C2CCC2)nn1	emolecules	1.674585602
	Mol253	48758418	CC#CCNc1ccc(-n2cnnn2)c(C)c1	emolecules	1.28780173
	Mol254	830565	Nc1nc2ccccc2nc1N1CCCC1	emolecules	1.474944335
	Mol255	1539589	CCn1c(=O)n(CC)c2cc(N)ccc21	emolecules	1.574031268
	Mol256	48613632	Cc1cc(N2CCCCC2)nc(CNC(=O)c2ccccc2Cl)n1	emolecules	1.81391442
	Mol257	48613628	COc1ccccc1C(=O)NCc1nc(C)cc(N2CCCCC2)n1	emolecules	1.825945143
	Mol258	43805996	CCc1nnc(NC(=O)Cc2cccc(F)c2)s1	emolecules	1.086359831
	Mol259	15275058	O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccccc1F	emolecules	1.288919606
	Mol260	16678763	Cc1cccc(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1	emolecules	1.409933123
	Mol261	43643219	O=C(CN1CCCN(c2nccs2)CC1)Nc1cccc(Cl)c1	emolecules	1.569958818
	Mol262	36647090	COc1ccccc1NC(=O)CN1CCCN(c2nc(C)cs2)CC1	emolecules	1.74390155
	Mol263	33324457	CC(C)(C)c1cc(NC(=O)c2cccc3cn[nH]c23)[nH]n1	emolecules	0.250420002
	Mol264	35986174	Cc1ccccc1OCCCNc1cc(Cn2c(C)nc3ccccc32)nc(N)n1	emolecules	1.159567193
	Mol265	151085	COc1ccc(-c2cccc(C3CCCN(CC(=O)Nc4ccccn4)C3)n2)cc1	emolecules	0.908485019
	Mol266	31931312	O=C1CCCN1CCc1nc(-c2ccc3[nH]c(=O)oc3c2)cs1	emolecules	1.770778396
	Mol267	48339568	Cc1noc(C)c1C(=O)N1CCCN(c2ccc(F)cc2)CC1	emolecules	1.745074792
	Mol268	48761324	COCC1CCN(c2noc(-c3cccs3)n2)CC1	emolecules	1.109578547
	Mol269	33297195	NC(=O)COc1ccccc1-c1ccccc1	emolecules	1.59117595
	Mol270	46034633	Cc1nc(C)c(C)c(NCc2cc(-c3ccc(F)cc3)no2)n1	emolecules	1.573567773
	Mol271	42961554	Cc1cccn(Cc2cccc(F)c2)c1=O	emolecules	1.377488383
	Mol272	31856266	C[C@@H](C(=O)N1CCCC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	emolecules	1.60906055
	Mol273	72973342	Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1	emolecules	0.492760389
	Mol274	23816897	Cc1ccc(-c2cn(CC3CCN(Cc4c[nH]c(C)n4)CC3)nn2)cc1	emolecules	1.397940009
	Mol275	24126665	Clc1ccc2c(Oc3cccnc3)ncnc2c1	emolecules	1.5984622
	Mol276	13331036	CC(C)(C)c1csc(NC(=O)C2CC2)n1	emolecules	1.465977368
	Mol277	23671374	Cc1ccc(C(=O)Nc2ncccc2C)s1	emolecules	1.5774918
	Mol278	37009025	CC(C)(C)C(=O)N1CCN(C(=O)CCN2CCOC2=O)CC1	emolecules	1.797267541
	Mol279	151211	COc1ccc(Cc2cccc(C3CCN(C(=O)C4CCCC4)CC3)n2)cc1	emolecules	1.412124406
	Mol280	6116580	O=C([C@H]1CCCN(Cc2ccc(Cl)cc2)C1)N1CCc2ccccc2C1	emolecules	1.635986112
	Mol281	16159378	O=C(Cn1c(=O)c2cccn2c2ccccc21)NCCCN1CCCC1	emolecules	1.7182525
	Mol282	44107241	O=C(CCCc1nnc(-c2ccccc2)o1)Nc1cccc2ccccc12	emolecules	0.117271296
	Mol283	32106016	CN(CC(=O)NC1(C#N)CCCCC1)c1cccc(C#N)c1	emolecules	1.306853749
	Mol284	32127001	Cc1nc(C2(NCc3cccc(C#N)c3)CCCC2)no1	emolecules	1.677971753
	Mol285	49330331	CN(CCC1CCCCC1)C(=O)c1ccon1	emolecules	1.84460142
	Mol286	32176681	CN(C)Cc1cccc(N/C(=C2\C(=O)Nc3cc(C(=O)N(C)C)ccc32)c2ccccc2)c1	emolecules	1.817300878
	Mol287	300525339	CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12	emolecules	1.698535493
	Mol288	17400188	COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(=O)n3cccc(OCCN4CCCCC4)c3n1)C2=O	emolecules	1.727459921
	Mol289	30151761	O=C(O)c1ccc(N2CCCC2)c(F)c1	emolecules	1.435844366
	Mol290	20173881	Cc1cc(C)cc(Oc2cc(C#N)ccn2)c1	emolecules	0.98811284
	Mol291	42923335	Cc1cc(NC(=O)C2CCOCC2)sn1	emolecules	1.751817788
	Mol292	300449850	O=C(CC1CCNCC1)NCCc1ccccc1F	emolecules	1.767081621
	Mol293	29566339	N#Cc1ccc(-c2csc(CCN3CCCC3=O)n2)cc1	emolecules	1.398981067
	Mol294	32391674	N#Cc1cccc(CN2CCC=C(CNC(=O)c3cccs3)C2)c1	emolecules	1.718086295
	Mol295	44551318	CON(C)C(=O)c1cc(C)ccc1NS(C)(=O)=O	emolecules	1.522313795
	Mol296	Z1169976242	C#CCN1CCC(c2nc(Cc3noc(C)n3)no2)CC1	enamineHTS	1.695043659
	Mol297	36256386	Cc1ccc(Cn2nccc2NC(=O)c2ccncc2)o1	emolecules	1.525951341
	Mol298	44402919	NC(=O)Cn1cc(-c2ccc(F)cc2)cn1	emolecules	1.446692466
	Mol299	19625558	CCN(C(=O)CN1CCNC(=O)C1)c1ccc(F)cc1	emolecules	1.541828767
	Mol300	15267170	Cc1ccc(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c(F)c1	emolecules	1.390935107
	Mol301	249423	CN(C)[C@@H]1CN(C(=O)CCn2cnc3ccccc32)C[C@H]1O	emolecules	2.179264464
	Mol302	313524054	N#Cc1cc(F)c(C(=O)Nc2ccnc(NC(=O)[C@H]3C[C@H]3F)c2)c(Cl)c1	emolecules	1.829303773
	Mol303	31856931	CNC(=O)Cc1csc(-c2ccc(C)cc2)n1	emolecules	0.608526034
	Mol304	32033566	COc1ccccc1CNC(=O)C(C)N1CCCN(c2ccccc2C#N)CC1	emolecules	1.670709595
	Mol305	24027900	CON(C)C(=O)c1cc2ccc(C(C)(C)C)cc2[nH]1	emolecules	0.008600172
	Mol306	300430678	CCN(CC)Cc1cccc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1	emolecules	1.829368108
	Mol307	43370379	N#CCCN(c1ncnc2sccc12)C1CC1	emolecules	1.600101256
	Mol308	23966628	Cc1ccc2nc3c(c(C(=O)NCc4nnc5n4CCC5)c2c1)CCCC3	emolecules	1.756636108
	Mol309	18817139	O=c1n(CCc2ccncc2)nnn1-c1ccccc1	emolecules	1.363047595
	Mol310	32180530	CCCCOc1ccc(C(=O)NCc2cc(C)on2)cc1	emolecules	0.62324929
	Mol311	1527912	COc1cccc(C(=O)C[n+]2cc(-c3ccc(F)cc3)n(C)c2N)c1	emolecules	1.869994
	Mol312	46092427	COc1ccc(Cc2ncnn2-c2ccc3c(c2)OCO3)c(OC)c1	emolecules	1.543074235
	Mol313	32433398	O=c1[nH]nc(CCCN2CCOCC2)n1-c1cccc(Cl)c1	emolecules	1.606381365
	Mol314	49176076	Nc1cncc(-c2ccc(CN3CCCCC3)cc2)c1	emolecules	1.414304688
	Mol315	43267241	O=C(CN1CCCC(c2ccc3cn[nH]c3n2)C1)N1CCCC1	emolecules	1.580069223
	Mol316	171722381	COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3CNCC[C@H]3O[C@@H]21	emolecules	1.727785174
	Mol317	171722393	CC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@@H]3CCNC[C@@H]3C[C@H]21	emolecules	1.628286731
	Mol318	204851	CC(C)c1nccn1-c1cccc([C@@H]2CCCN2C(=O)CCc2ccccc2)n1	emolecules	1.707570176
	Mol319	46042019	CCn1nc(C2CCCC2)nc1-c1ccncc1	emolecules	1.431363764
	Mol320	6116584	O=C([C@H]1CCCN(Cc2ccc(F)cc2)C1)N1CCc2ccccc2C1	emolecules	1.699404082
	Mol321	324054153	CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CC(F)F)CC3)nc2O1	emolecules	1.885785129
	Mol322	104336630	CC(C)(C)NC(=O)c1cncn1C1CCN(c2ccc(-c3nnc(C(F)(F)F)o3)cn2)CC1	emolecules	1.786254396
	Mol323	33303639	COc1ccc(-n2c(Cn3cnc(C#N)n3)nc3ccccc32)cc1	emolecules	1.556543708
	Mol324	1313043	CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1	emolecules	1.724521627
	Mol325	49946968	Cc1nc(NCc2scnc2C)n(C)n1	emolecules	1.442322956
	Mol326	49992529	CCn1cc(C2CCN(Cc3ccc(C#N)cc3)CC2)cn1	emolecules	1.632963168
	Mol327	31925740	CCCn1nccc1NC(=O)c1c(C)noc1C	emolecules	1.498310554
	Mol328	24055786	CCc1cc2c(N(C)CCO)ncnc2s1	emolecules	1.611404638
	Mol329	208143	c1cnc(N2CCC(Cc3ccncc3)CC2)nc1	emolecules	1.764176132
	Mol330	53851976	Cc1cc(C)n(CCNC(=O)NC2CCOCC2)n1	emolecules	1.67678503
	Mol331	44502768	CCNC(=O)c1cc(C2CC2)nc2c1c(C)nn2-c1ccccn1	emolecules	1.732876041
	Mol332	18817053	CC(=O)Nc1ccc2nc(N3CCOCC3)sc2c1	emolecules	1.643945913
	Mol333	42960950	Cc1ccc(CNC/C=C/c2ccccc2)cn1	emolecules	1.464191371
	Mol334	EN300-1590205	CC(C)(C)n1ncc(OCc2ccc(OCCOCCO)nc2)c(Cl)c1=O	enamineBB_pmc	1.512150537
	Mol335	2951118	CC(=O)Nc1ccc(Oc2ncnc3scc(-c4ccccc4)c23)cc1	emolecules	0.949390007
	Mol336	142671	CCCNC(=O)C1(Cc2ccccn2)CCOCC1	emolecules	1.930745328
	Mol337	222077	CC1(c2ccn[nH]2)CCN(Cc2ccco2)CC1	emolecules	1.321805484
	Mol338	136967	CCCn1cc(C(=O)N2CCC(c3n[nH]cc3C(=O)N3CCOCC3)CC2)cn1	emolecules	1.733197265
	Mol339	165195	O=C(c1ccc2[nH]ccc2c1)N1CCCC(c2cccc(-c3ccc(F)cc3)n2)C1	emolecules	0.371067862
	Mol340	32278040	CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1	emolecules	1.567849451
	Mol341	44568872	Cc1cc(Nc2ccc3c(c2)oc(=O)n3C)nc(C2CC2)n1	emolecules	0.727541257
	Mol342	24997821	O=C(Cc1c(F)cccc1Cl)Nc1cccc2cnccc12	emolecules	0.320146286
	Mol343	50301971	CCc1ccc(NC(=O)C2CCN(c3ccc4nncn4n3)CC2)cc1	emolecules	0.06069784
	Mol344	206931104	CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1	emolecules	0.041392685
	Mol345	31956373	O=C(NCc1ccc(-n2cncn2)nc1)c1csc2c1CCCC2	emolecules	0.72427587
	Mol346	3247549	Cc1sc2ncnc(OCC(=O)NC3CCCCC3)c2c1C	emolecules	1.236537261
	Mol347	27429921	Cc1nc(C(C)C)sc1C(=O)Nc1nc(C(C)(C)C)cs1	emolecules	1.071513805
	Mol348	16252179	CCOC(=O)c1c(C)[nH]c(CN(Cc2ccccc2)C(=O)c2ccccc2Cl)c1C	emolecules	0.711807229
	Mol349	15967580	Cc1cc(C)n2ncc(C(=O)Nc3cccc(C(=O)O)c3)c2n1	emolecules	1.245512668
	Mol350	1520446	Cc1ccc2nc(-c3ccc(N(C)C)cc3)[nH]c2c1	emolecules	1.058426024
	Mol351	157315	Cc1nc(CC2CCN(S(=O)(=O)c3cn(C)cn3)CC2)cc(NC2CCCC2)n1	emolecules	1.77480883
	Mol352	3321097	CCC(CC)NC(=O)c1ccc2ncsc2c1	emolecules	1.346548559
	Mol353	36924312	O=C1CNC(=O)N1CCCN1CCc2sccc2C1	emolecules	1.708930536
	Mol354	171745752	CCCc1nc(N2CCc3ccccc3C2)ncc1C(=O)O	emolecules	1.710878618
	Mol355	48305854	Cc1nc(CCN2C(=O)NC(C)(C)C2=O)cs1	emolecules	1.503109437
	Mol356	25831601	COc1ccc(N2N=C(C)/C(=C(\C)Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1	emolecules	1.319314304
	Mol357	43033977	c1ccc(OCc2cc(CC3(NCc4cnc5ccccc5c4)COC3)no2)cc1	emolecules	1.117271296
	Mol358	48831256	Cc1nn(C)cc1CNc1nc(-c2cnccn2)nc2sc3c(c12)CCCC3	emolecules	1.704322141
	Mol359	602991	CCOc1ccc(-c2csc(N)n2)cc1	emolecules	0.8162413
	Mol360	152525	CN(C)c1cccc(C(=O)N2CCCC(c3cccc(-c4cccs4)n3)C2)c1	emolecules	0.322219295
	Mol361	49150113	CNc1ncc(-c2nc(C3(c4ccccc4)CC3)nn2C(C)(C)C)cn1	emolecules	0.582063363
	Mol362	31940641	N#Cc1ccc(OCCn2cccn2)cc1	emolecules	1.600210306
	Mol363	36465433	OC[C@@H](c1ccccc1)n1cc(CCc2ccccc2)nn1	emolecules	1.147367108
	Mol364	49328626	CC(C)CC(=O)Nc1cccnc1N(C)C	emolecules	1.481299273
	Mol365	43079475	Cc1nccc(-c2cccc(-n3ccnc3C(C)C)c2)n1	emolecules	1.606381365
	Mol366	29686205	CN(Cc1cnn(C)c1)c1ncnc2c1oc1ccccc12	emolecules	1.628491105
	Mol367	32071082	Cc1cccc(NC(=O)c2cccnc2N2CCCCC2)n1	emolecules	1.4407517
	Mol368	36325996	Clc1snnc1CN1CCCN(c2nc3ccccc3[nH]2)CC1	emolecules	1.44963265
	Mol369	30434191	COc1ccc(S(=O)(=O)CCC(=O)Nc2ccc3c(c2)N(C)C(=O)CO3)cc1	emolecules	1.793930007
	Mol370	36356102	CC(C)c1nc2c(n1C)CCN(c1ncnc3ccsc13)C2	emolecules	1.735199548
	Mol371	36310332	Cc1ccnc(NC(=O)CN(C)C(=O)c2ccc(Cl)cc2)c1	emolecules	1.80140371
	Mol372	14004708	c1ccc(-n2cc(CNc3ncccn3)cn2)cc1	emolecules	1.613947477
	Mol373	15279096	Cc1cc(C)c(C#N)c(N2CCN(CC(=O)Nc3ccccc3Cl)CC2)n1	emolecules	0.037426498
	Mol374	42924873	O=C(NCCCn1ccnc1)N1CCC12CCC2	emolecules	1.614053106
	Mol375	323264	Cc1nccc(-c2ccc(-c3noc(CN4CCOCC4)n3)cc2)n1	emolecules	1.785685668
	Mol376	49168678	COCCc1nc(-c2cnc(C3CC3)nc2)n(Cc2ccc(F)cc2)n1	emolecules	1.532372134
	Mol377	56769871	O=C(NCc1nnc2c(O)nccn12)C1CCCC1	emolecules	1.621591676
	Mol378	32441825	CN(C)C(=O)COc1ccc(N)c(F)c1	emolecules	1.641474111
	Mol379	32441961	COc1ccc(Br)c(-c2nnc(N)o2)c1	emolecules	1.393926007
	Mol380	49165262	CCCn1ccnc1CNc1nc2c(s1)c(C)nn2C	emolecules	1.491501766
	Mol381	48437054	Cc1nn(C)c2nc(N3CCN(C)C[C@@H]3c3ccccc3)sc12	emolecules	1.652826303
	Mol382	217047	Cc1cn[nH]c1C1(C)CCN(Cc2cnn(C)c2)CC1	emolecules	1.452859336
	Mol383	49640518	Cc1nc2ccccn2c1CC(=O)NCCCSc1ccccc1	emolecules	1.626443025
	Mol384	145071	COc1ccccc1CNC(=O)c1cnc(C2CCN(C(=O)C(C)(C)C)CC2)nc1C	emolecules	1.842921121
	Mol385	25633058	CCOC(=O)N1CCC(Nc2nc3ccccc3s2)CC1	emolecules	1.691965103
	Mol386	36467131	CCOc1ccc(-c2ccccc2NC(=O)COC)cc1	emolecules	1.571242851
	Mol387	45676719	Cc1ccc(-n2nc(C(=O)N3CC(O)C3)c3c2CCCC3)cc1	emolecules	1.562292864
	Mol388	36946295	CNC(=O)c1cnc(/C=C/c2csc(-c3cccs3)n2)s1	emolecules	0.948412966
	Mol389	29569223	Cc1ccc(-c2nc(C(=O)N3CCc4ccccc4C3)cs2)o1	emolecules	1.555698895
	Mol390	3563624	FC(F)(F)c1nc(Nc2ccc(-n3cnnn3)cc2)c2ccccc2n1	emolecules	0.06069784
	Mol391	49336073	CC(=O)NC1CCN(Cc2cccc(-c3cccnc3)c2)CC1	emolecules	1.411619706
	Mol392	49297123	Cc1cc(C)c(NC(=O)c2ccnc(OC3CCC3)c2)c(C)n1	emolecules	1.557867962
	Mol393	1527152	Cn1c(-c2ccccc2)cnc1NCc1ccccc1	emolecules	1.442793226
	Mol394	3506779	Cc1ccc(-c2cc(NC(=O)CN3CCOCC3)on2)cc1	emolecules	1.717004407
	Mol395	193785	COc1ccc2c(c1)C=C(CN1CCC(c3cc(-c4ccc(N)nc4)cc(C)n3)CC1)CO2	emolecules	1.360025089
	Mol396	44566730	CCc1nnnn1Cc1noc2c1CCCC2	emolecules	1.366236124
	Mol397	49144758	CSCCc1nc(-c2cc(C)nc3cc(F)ccc23)n(CCO)n1	emolecules	1.380934463
	Mol398	36466247	CCOc1ncccc1-c1cc(Cl)ccc1O	emolecules	1.356025857
	Mol399	46075643	Cc1nc(NC(c2nccn2C)C2CC2)c2sccc2n1	emolecules	1.710117365
	Mol400	43251541	Cc1cc(C(=O)N(C)C2CCC2)n2nccc2n1	emolecules	1.958563883
	Mol401	197317	CCCn1ncc2ccc(C3CCCN(CC(=O)N4CCCC4)C3)nc21	emolecules	1.693726949
	Mol402	36987134	CC1CCC(NC(=O)c2oc3ccccc3c2CS(C)=O)CC1	emolecules	1.837272703
	Mol403	LN01297365	CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)nc2O)c1C)C1CCOCC1	labnetworkBB	1.691965103
	Mol404	31928328	Cn1cc(NC(=O)c2ccccc2C(F)(F)F)cn1	emolecules	1.576226137
	Mol405	25614421	CN(Cc1n[nH]c2c1CCCC2)c1nccnc1C#N	emolecules	1.311753861
	Mol406	36931863	COc1ccc2c(c1)CN(C(=O)c1cc(C3CC3)[nH]n1)CC2	emolecules	1.13481437
	Mol407	1533629	COc1ccc(C(=O)c2ccccc2)c(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1	emolecules	1.693199145
	Mol408	32136137	COc1ccc(OC)c(-c2cc(C(=O)N3CCCN(C(C)=O)CC3)no2)c1	emolecules	1.775974331
	Mol409	43397821	Cc1cc(C)cc(C(=O)Nc2nn(C(C)(C)C)cc2C#N)c1	emolecules	1.586699802
	Mol410	30713459	CC(C)CC(=O)NCC(=O)N1CCCC1	emolecules	1.788945727
	Mol411	36675639	Cc1nnc(N2CC[C@H](O)C2)c(C#N)c1C	emolecules	1.494711025
	Mol412	LN01303428	Cc1ccc(Cn2nc(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cc2-c2ccc(Cl)c(C)c2)cc1	labnetworkBB	0.11058971
	Mol413	31612429	Cc1cccc(-c2ncc(CNCc3ccccc3-n3cccn3)cn2)c1	emolecules	1.349277527
	Mol414	313516112	COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CC(C)C)C(=O)O)nn1-c1ccnc2cc(Cl)ccc12	emolecules	1.955976222
	Mol415	12602676	Clc1ccc(-c2ccc(CNCC3CCCO3)o2)c(Cl)c1	emolecules	1.483587297
	Mol416	24465856	O=C(c1cccc(Cl)c1)N1CCN(C(=O)c2ccc3ccccc3c2O)CC1	emolecules	0.380211242
	Mol417	43423841	CN(C)C(=O)CN1CCN(C(=O)c2ccc3ccccc3c2O)CC1	emolecules	1.64246452
	Mol418	139895	NC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2cccc(Cl)c2)CC1	emolecules	1.922984816
	Mol419	25000139	CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccc(C#N)c1	emolecules	1.749968084
	Mol420	25000719	CC(=O)N1CCC(Nc2ncnc3cc(-c4ccc(Br)cc4)sc23)CC1	emolecules	1.008174184
	Mol421	214735	Cc1cc(NC2CCCC2)nc(C2CCNCC2)n1	emolecules	1.853819846
	Mol422	25831727	COC(=O)CC1=NN(c2ccc(OC)cc2)C(=O)/C1=C(/C)NCc1ccc(OC)cc1	emolecules	0.357934847
	Mol423	31901754	Cc1ccc2nc(C)c(C(=O)N3CCC(C(=O)Nc4ccncc4)CC3)cc2c1	emolecules	1.719828286
	Mol424	49992227	Cn1cc(C2CCN(CC(=O)N3CCc4sccc4C3)CC2)cn1	emolecules	1.792251572
	Mol425	18822495	O=C(CCN1C(=O)CCC1=O)Nc1cccc2ncccc12	emolecules	1.655138435
	Mol426	31858299	CCc1ccccc1NC(=O)Cn1nc(C)cc1C	emolecules	1.645618738
	Mol427	1422270	O=C(Cc1ccc(Cl)cc1)NCc1ccncc1	emolecules	1.712733859
	Mol428	104707925	CC(C)n1cc(-c2ccc3c(c2)N(C)CC3)c2c(NS(=O)(=O)c3ccn(C)n3)ccnc21	emolecules	1.288025535
	Mol429	24142070	O=C(Cc1cccc2ccccc12)NCc1nnc2n1-c1ccccc1CC2	emolecules	1.669037801
	Mol430	49304907	Cc1nc(-c2ccccc2)ccc1C(=O)N1CCCS1(=O)=O	emolecules	1.894924977
	Mol431	30748239	Cc1cccnc1NC(=O)CCn1cnc2ccccc21	emolecules	1.682145076
	Mol432	35743833	CNC(=O)c1ccc(CN(C)c2c(F)cc(C#N)cc2F)cc1	emolecules	1.197004728
	Mol433	36648529	CC(C(=O)Nc1ccccc1)N1CCCN(c2nccs2)CC1	emolecules	1.569958818
	Mol434	24888190	O=C1CCCN1c1ccc(CN2CCC(c3noc4cc(F)ccc34)CC2)cc1	emolecules	1.767823498
	Mol435	11654209	Brc1ccc(-c2nnc(Cn3cnc4ccccc43)o2)o1	emolecules	1.797475288
	Mol436	29377737	Cc1cc(NC(=O)CCc2cnn(C)c2)c2ccccc2n1	emolecules	1.635282638
	Mol437	73008556	CCc1noc(C2CCC(NCC3CCC(F)(F)CC3)CC2)n1	emolecules	1.880470593
	Mol438	44563083	COC(=O)N1CCCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC1	emolecules	1.770115295
	Mol439	32278042	CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC	emolecules	1.759667845
	Mol440	49883411	COc1ccc(F)c(CN2CCC(Cc3noc(C)n3)CC2)c1	emolecules	1.841422044
	Mol441	1556723	Cc1ccc(C)c(-n2c(S)nnc2-c2ccc(O)cc2)c1	emolecules	1.343408594
	Mol442	48210000	CCN1CCC(Nc2ncnc3c2cnn3C)CC1	emolecules	1.511482289
	Mol443	36950801	CN(CC1CCCC1)C(=O)Nc1ccccc1N1CCOC1=O	emolecules	1.704150517
	Mol444	32272128	Cc1nccn1CCNC(=O)C(C)(C)C	emolecules	1.418135498
	Mol445	3409017	O=C(NCCc1ccc2c(c1)OCCO2)c1ccc2ccccc2n1	emolecules	0.985426474
	Mol446	36950373	CC(C)(C)c1csc(CCNC(=O)N2CCSCC2)n1	emolecules	1.839540893
	Mol447	43389174	CS(=O)(=O)CCNc1ccc2ccc(F)cc2n1	emolecules	1.728191399
	Mol448	31929988	COc1cccc(NC(=O)CNc2cccc(-c3ccnc(C)n3)c2)c1	emolecules	1.702861171
	Mol449	4498619	O=S(=O)(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc(Cl)cc1	emolecules	0.689308859
	Mol450	43127347	Cn1ncc2cc(-c3ccnc4[nH]ccc34)ccc21	emolecules	0.669316881
	Mol451	6892467	COc1cc(CNc2nnn[nH]2)cc(Br)c1OCc1ccc(Cl)cc1	emolecules	0.274157849
	Mol452	31239684	O=c1c(-c2ccc(F)cc2)c(-c2ccncc2)[nH]n1-c1ccc(Cl)cc1	emolecules	1.33825723
	Mol453	36673851	CCNC(=O)N1CCC(c2nc(-c3ccccc3)no2)CC1	emolecules	1.722551662
	Mol454	44527032	O=C(CCc1nnc(-c2ccsc2)o1)N1CCCc2cc(F)c(F)cc21	emolecules	0.318063335
	Mol455	32125849	Cn1ccnc1CCNC(=O)c1cccc2cccnc12	emolecules	1.618257345
	Mol456	299971700	COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2	emolecules	1.733036683
	Mol457	36262171	Cc1nn(C)c(C)c1CCC(=O)N1CCCc2ncccc21	emolecules	1.733999287
	Mol458	32018884	Nc1nc2ccccc2n1CCCc1ccccc1	emolecules	1.434568904
	Mol459	3434817	Cc1ccc2c(CC(=O)NCc3cccs3)coc2c1	emolecules	0.786751422
	Mol460	44505466	CC(=O)NC1(C(=O)N2CCCN(C3CC3)CC2)CCC(C)CC1	emolecules	1.730701544
	Mol461	32149349	O=C(c1cccc(CNc2ccc3nccnc3n2)c1)N1CCCCC1	emolecules	1.750199728
	Mol462	24970980	CC(C)CN(c1ncnc2c1cnn2C)C1CC1	emolecules	1.470851325
	Mol463	150507	O=C(CCc1ccccc1)N1CCC(c2cccc(Cc3ccc(F)cc3)n2)CC1	emolecules	0.653212514
	Mol464	44424625	Cc1ccc(-c2ccc(-c3nccn3CCCn3cnnc3)o2)cc1	emolecules	1.566201719
	Mol465	48430874	CCc1cc(NCc2cccc(OCCOC)c2)ncn1	emolecules	1.691258358
	Mol466	35772359	Cn1ccnc1CN1CCN(Cc2ccc(F)cc2C#N)CC1	emolecules	1.642365581
	Mol467	43648627	Cn1c(=O)n(Cc2cccc(OC(F)F)c2)c2cnccc21	emolecules	1.690993032
	Mol468	36358730	CC(=O)N1CCN(C(=O)[C@H]2CCCCN2C(=O)OC(C)(C)C)CC1	emolecules	2.052617001
	Mol469	314102886	CCOC(=O)CNC(=O)c1ccc(O)cc1O	emolecules	1.559188189
	Mol470	36931743	N#CC1(C(=O)N2CCN(Cc3ccccn3)CC2)CCCCC1	emolecules	1.716587578
	Mol471	36265861	N#Cc1cccnc1NCCc1cn2c(n1)CCCC2	emolecules	1.719497017
	Mol472	31878736	CN(Cc1ccccc1)C(=O)c1ccc(-n2cccn2)nc1	emolecules	1.588831726
	Mol473	48248900	O=C(CC1CCN(c2ncc(Cl)cn2)CC1)N1CCOCC1	emolecules	1.709269961
	Mol474	11957669	Cc1sc2nc(CN3CCC(C)CC3)nc(N3CCN(c4cnccn4)CC3)c2c1C	emolecules	1.623145875
	Mol475	49295738	Cc1cc2cc(C(=O)N(C)CCC(=O)O)oc2cc1C	emolecules	1.672374979
	Mol476	32402718	Cc1ccncc1-c1ccc(-c2ccn[nH]2)cc1	emolecules	1.310905629
	Mol477	48280740	CN(CC1(O)CCCC1)c1ncccn1	emolecules	1.51308436
	Mol478	48755148	CCNC(=O)C1CN(c2nc(C3CC3)nc3c2CCC3)C1	emolecules	1.653212514
	Mol479	25614739	Cc1cc(-c2nnc3ccc4ccccc4n23)n(C)n1	emolecules	1.23299611
	Mol480	30016064	Cc1nn(C)c2ncc(C(=O)Nc3ccc4c(c3)CCO4)cc12	emolecules	1.360214613
	Mol481	249531	CN(C)[C@@H]1CN(C(=O)c2cc3ccc(F)cc3[nH]2)C[C@H]1O	emolecules	1.741466762
	Mol482	114695027	Clc1ccc(NCc2ccoc2)nn1	emolecules	1.331629718
	Mol483	48355585	CCOCC(=O)NCc1cc(C2CC2)n(C2CCCC2)n1	emolecules	1.57818061
	Mol484	93428812	CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1	emolecules	1.227115083
	Mol485	43657158	CN(C)C1(CNC(=O)N2CCCC(C)(C)CC2)CCOCC1	emolecules	1.754806855
	Mol486	43659306	CCc1noc(CN2CCCN(C(C)=O)c3ccccc32)n1	emolecules	1.743823222
	Mol487	53751074	Cn1ccc(CN2C(=O)c3ccccc3C2=O)cc1=O	emolecules	1.699404082
	Mol488	31966128	Cc1nc(Cn2ncc3ccccc3c2=O)cs1	emolecules	1.653887558
	Mol489	48759010	Cc1ncccc1CNc1nnc(C(C)(C)C)s1	emolecules	1.612041745
	Mol490	36343702	Cc1ncc2c(n1)CN(CCCc1nc3ccccc3o1)CC2	emolecules	1.668385917
	Mol491	1321458	COc1cc(Br)c(Nc2nc(-c3c(C)nc4ncccn34)cs2)c(Br)c1	emolecules	1.463146137
	Mol492	49975856	Cc1ccnc(-n2nccc2NC(=O)N2CCCN(C)CC2)c1	emolecules	1.501470072
	Mol493	306342	O=C1Oc2nc3cc4c(cc3cc2CN1CCN1CCOCC1)OCO4	emolecules	0.982271233
	Mol494	13523780	Cc1nc2ccc(NC(=O)c3sc(-c4ccccn4)nc3C)cc2s1	emolecules	0.113943352
	Mol495	56766469	CCOc1ccc(C(=O)Nc2cnn(C3CCOCC3)c2)cn1	emolecules	1.600537294
	Mol496	207921	Cc1nc(O)cc(C2CCN(c3cnccn3)CC2)n1	emolecules	1.704922291
	Mol497	36421752	COc1ccc(-c2c(C)n[nH]c2C)cn1	emolecules	1.167612673
	Mol498	429280	CC(C)c1nc(O)c2nnn(C[C@@H]3CCCN(Cc4cccs4)C3)c2n1	emolecules	1.691081492
	Mol499	189882719	O=C(/C=C/c1ccc(Cl)cc1)N1CCC2(CC1)CN(Cc1ccc(Cl)c(Cl)c1)C(=O)O2	emolecules	0.33243846
	Mol500	6887028	Cc1cc(N)n(-c2ncnc3sc(C)c(-c4ccc(Cl)cc4)c23)n1	emolecules	0.800717078
	Mol501	43070449	CC(C)C[C@@H](C(N)=O)n1ccnc1-c1cccc2ccccc12	emolecules	1.513883186
	Mol502	42961078	Cc1nc(Cl)cc(Nc2cnn(C(C)(C)C)c2)n1	emolecules	1.353916231
	Mol503	43104263	CCc1ccc2nc(C)cc(C(=O)N3CC(c4cccnc4)C3)c2c1	emolecules	1.594171479
	Mol504	301229871	CC(C)(C)CC(=O)N1CCC(OCCCN)CC1	emolecules	1.70457945
	Mol505	48745653	CC(C)NC(=O)Cn1nnnc1C(C)(C)C	emolecules	1.366982976
	Mol506	49165848	CCn1nc(Cc2ccc(OC)cc2)nc1Cc1sc(C)nc1C	emolecules	1.458335626
	Mol507	16744002	CCONC(=O)c1cncn1-c1ccc(F)cc1	emolecules	1.681693392
	Mol508	30426285	O=C(Cn1nc2n(c1=O)-c1ccccc1C1=NCCN12)N1CCCc2ccccc21	emolecules	0.212187604
	Mol509	1300953	Cc1ccccc1OCCn1c(N)nc2ccccc21	emolecules	1.608632989
	Mol510	152939	Cc1cccc(OC2CCN(CC(N)=O)CC2)c1	emolecules	1.897517129
	Mol511	36701026	Clc1cccc(-c2nnc(Cn3cnc4ccccc43)o2)c1	emolecules	1.437750563
	Mol512	32435950	COc1cc(F)ccc1-c1ncccc1NC(=O)C(C)C	emolecules	1.539703239
	Mol513	49679970	CCCN(C(=O)c1c(CC)noc1C)C1Cc2ccccc2C1	emolecules	1.571475904
	Mol514	3593598	O=C(c1ccccc1)N1CCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC1	emolecules	1.543074235
	Mol515	32014834	O=C(NCCN1C(=O)CSC1=O)c1cc(Cl)c2c(c1)OCO2	emolecules	1.597695186
	Mol516	43195213	CCc1ccc(-c2nccn2Cc2c(C)nn(CC)c2C)o1	emolecules	1.607776604
	Mol517	3301360	COc1ccc(Nc2ncnc3sccc23)c(OC)c1	emolecules	1.60346916
	Mol518	23971521	Cc1cccc(C(=O)NCC#Cc2ccccc2)n1	emolecules	1.472463897
	Mol519	29994713	CN(CCc1ccccn1)c1cnc2ccccc2n1	emolecules	1.648847708
	Mol520	13397114	Cc1ccc(Cn2nc(C)c(C(N)=O)c2Cl)cc1	emolecules	1.387567779
	Mol521	45659871	O=c1cc(CN2CCCCc3ccccc32)[nH]c2ccnn12	emolecules	1.154423973
	Mol522	25645386	O=C1CN(C(=O)c2cccc(Oc3cccc(C(F)(F)F)c3)c2)CCN1	emolecules	1.591064607
	Mol523	89942044	O=C(Nc1ccn(Cc2ccc(O)cc2C(F)(F)F)n1)c1c(F)cccc1F	emolecules	1.637989781
	Mol524	141603	CC(C)CC(=O)N1CCC(Cc2cccc(-c3cncnc3)c2)(C(=O)NC(C)C)CC1	emolecules	2.135927335
	Mol525	48548511	Fc1ccc2[nH]c(CO[C@H]3CN(Cc4ccccc4)C[C@H]3F)nc2c1	emolecules	1.549003262
	Mol526	30493366	Cc1ccc(CN2CC[C@H](c3nnc(-c4ccccc4F)o3)C2)o1	emolecules	1.657055853
	Mol527	43485719	O=C(CSC1CCCC1)N1CCC(Cn2cccn2)CC1	emolecules	1.80140371
	Mol528	227571	CN(C)C(=O)c1sc2nc(C3(C)CCN(c4ncccn4)CC3)ccc2c1N	emolecules	1.818555779
	Mol529	104388935	CSc1ccc(NC(=O)Cn2nc(C3CC3)ccc2=O)cc1	emolecules	0.67669361
	Mol530	26754877	Cc1ccc([C@@H]2N[C@@H](Cc3ccccc3)C(=O)N2C)o1	emolecules	1.726727209
	Mol531	16664610	Cc1nc2cc(NC(=O)CCc3c(C)nc4c(c(C)nn4C)c3C)ccc2o1	emolecules	0.968482949
	Mol532	35697150	O=C(NCCc1ccc2c(c1)OCO2)N1CCc2sccc2C1	emolecules	1.658488381
	Mol533	50282425	COc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3)COCC4)CC3CC3)CC2)cc1	emolecules	1.975431809
	Mol534	50282995	N#Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1	emolecules	1.154423973
	Mol535	31836142	Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2)o1	emolecules	1.550228353
	Mol536	45769048	CN(CCN1CCOC1=O)C(=O)c1cc2cc(Br)ccc2o1	emolecules	1.706973676
	Mol537	89942288	CC1(C)OCCn2c1nc1c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12	emolecules	0.808885867
	Mol538	323908	CC(=O)N1CCN(c2ncc(-c3cc(C)no3)c([C@H]3CCCO3)n2)CC1	emolecules	1.836197481
	Mol539	36680675	CCSCc1nc(N)c2ccccc2n1	emolecules	1.4827307
	Mol540	184569	CNC(=O)c1sc2ncccc2c1[C@H]1CC[C@H](CNC(=O)COc2ccccc2)CC1	emolecules	1.959851955
	Mol541	32130309	O=C(C1CCC1)N1CCC(c2ncc(-c3ccc(F)c(F)c3)[nH]2)CC1	emolecules	1.756331767
	Mol542	32148273	CC(C)C(=O)Nc1ncn(Cc2cccnc2)n1	emolecules	1.579669294
	Mol543	31965105	Cc1csc(NC(=O)CCc2ccncc2)n1	emolecules	1.580924976
	Mol544	49149133	CSc1cccc(-c2ccccc2-c2nnc(C)o2)c1	emolecules	1.618466492
	Mol545	33365153	O=C(c1cc(-c2cccc(Cl)c2)on1)N1CCC(n2cccc2)CC1	emolecules	1.019946682
	Mol546	1195337	Nc1ccc2[nH]c(CCc3ccccc3)nc2c1	emolecules	1.5594278
	Mol547	32389082	Cc1ccc2c(C(=O)N(C)C)cc(-c3cnc(C(C)C)nc3)nc2c1C	emolecules	0.385606274
	Mol548	24881110	COc1ccc2nc(CN3CCC(O)(c4ccc(C)cc4)CC3)ccc2c1	emolecules	1.472463897
	Mol549	2344317	Fc1ccccc1CN1CCN(c2ncccn2)CC1	emolecules	1.558708571
	Mol550	36925362	CN(Cc1ccn(-c2ccccc2)n1)C(=O)c1ccc(O)nc1	emolecules	1.59736605
	Mol551	36925778	O=C(c1noc2c1CCCC2)N1CCN(c2ncccn2)CC1	emolecules	1.726727209
	Mol552	25018171	CN(Cc1ccc2c(c1)OCO2)Cc1ccccc1C#N	emolecules	1.448087667
	Mol553	36562566	CC1(C)O[C@@](C)([C@H]2CC3(CCNCC3)CO2)CC[C@@H]1O	emolecules	1.62910365
	Mol554	43375385	CC1(C)CN(CC(=O)NCC#N)c2cccc(Cl)c21	emolecules	1.455453969
	Mol555	48247754	Cc1ccc(C(=O)NC2CCN(CC#N)CC2)cc1Br	emolecules	0.309630167
	Mol556	48286431	Cc1nc(-c2ccc(Cl)c(Cl)c2)n(CC(C)(C)O)n1	emolecules	1.622524862
	Mol557	45652159	Cc1csc(N(C(=O)c2cc3c(C)nn(C)c3s2)C2CC2)n1	emolecules	1.758381942
	Mol558	2047138	CC(=O)Nc1cccc(OC(=O)N2CCOCC2)c1	emolecules	1.753812784
	Mol559	42961772	Cc1cccnc1CNc1ccc(C#N)cc1F	emolecules	1.556181847
	Mol560	72972996	CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O	emolecules	1.578524605
	Mol561	48784969	Cn1cc(NC(=O)[C@@H]2CCCCN2C(=O)OC(C)(C)C)cn1	emolecules	1.827692289
	Mol562	11995039	O=C(Nc1ccc(F)cc1F)N1CCn2c1nc1ccccc12	emolecules	0.785329835
	Mol563	9760971	O=C(Cn1c(-c2ccc(F)cc2)nc2ccccc21)N1CCOCC1	emolecules	1.736953954
	Mol564	76018455	C[C@@H](CO)Nc1nc(C(F)(F)F)nc2[nH]cnc12	emolecules	1.602059991
	Mol565	36355642	CC(=O)N1CCN(C(=O)c2ccc(-c3ccc(F)cc3)cc2F)CC1	emolecules	1.872447648
	Mol566	45688619	COCc1ccccc1CNc1ccc2cc(C#N)ccc2n1	emolecules	0.416640507
	Mol567	48749260	Cc1csc(CN(C)c2ccnc(N(C)C)n2)n1	emolecules	1.660770644
	Mol568	49146795	Cn1cc(C#N)cc1-c1nc(C2CC2)nn1CCc1ccccc1	emolecules	1.692318044
	Mol569	27513231	Nc1nnc(-c2ccc3c(c2)OCCO3)o1	emolecules	1.368658712
	Mol570	36275216	N#CCCCN1CCN(c2cc(C#N)ccn2)CC1	emolecules	1.615318657
	Mol571	43133355	CCc1ccccc1NC(=O)CCn1ccnc1-c1ccc2c(c1)OCO2	emolecules	1.623662707
	Mol572	2858011	CC(C)Cn1cnc2c1c(=O)[nH]c(=O)n2CC(C)C	emolecules	1.743039155
	Mol573	44436449	CCn1ccc2cc(C(=O)N3CCN(c4ccc(C)cc4)C(=O)C3)ccc21	emolecules	1.660201201
	Mol574	49976422	Cn1cc(-c2nnc(NCc3ccc4ccccc4c3)o2)cn1	emolecules	1.050379756
	Mol575	30640320	Cc1nn(C)c(C)c1NC(=O)CN1CCN(c2nccs2)CC1	emolecules	1.765072201
	Mol576	41949940	CCc1c(N)cnn1-c1ccccc1C	emolecules	1.569841899
	Mol577	151551	Cn1ccc(C(=O)N2CCCC(c3cccc(-c4cccc(Cl)c4)n3)C2)n1	emolecules	1.426511261
	Mol578	25642172	CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2CC(=O)NCc1ccccc1F	emolecules	1.640580806
	Mol579	29965110	CNC(=O)CN(C)c1cccc(F)c1C#N	emolecules	1.532754379
	Mol580	11652485	O=C(Cc1csc(-c2ccccn2)n1)NC1CCCCCC1	emolecules	1.05804623
	Mol581	3565214	CN1C(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)C(=O)C1(C)C	emolecules	1.271609301
	Mol582	49065818	Cc1nc(Cl)cc(Nc2ccc3c(c2)N(C)C(=O)CO3)n1	emolecules	1.477555332
	Mol583	540123	COc1cc2nc(N)sc2cc1OC	emolecules	1.513483957
	Mol584	338392	CCOC(=O)C1(Cc2cc(-c3ccc(F)cc3)no2)CCN(Cc2ccccc2O)CC1	emolecules	0.84135947
	Mol585	49667242	COc1cc(CN2CCC(c3ccnc(C)n3)CC2)ccc1F	emolecules	1.851441815
	Mol586	2343133	Oc1ccc(CN2CCN(c3cccc(Cl)c3)CC2)cc1	emolecules	0.342422681
	Mol587	157723	CNC(=O)c1cn(C)nc1CC1CCN(Cc2cnc(-c3ccc(OC)cc3)nc2)CC1	emolecules	1.759743368
	Mol588	36944203	Cc1cc(Oc2ncccn2)ccc1NC(=O)c1c(C)oc(C)c1C	emolecules	1.740046724
	Mol589	1934410	Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1	emolecules	0.51851394
	Mol590	16784498	COc1cccc(-c2nc(C(=O)O)cs2)c1OC	emolecules	1.576571684
	Mol591	193781	COc1ccc2c(c1)C=C(CN1CCC(c3cc(-c4cncnc4)cc(C)n3)CC1)CO2	emolecules	1.358886204
	Mol592	49966402	Cc1cc(N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)ncn1	emolecules	1.713574538
	Mol593	278832	O=C(C(c1ccccc1)c1ccccc1)N1CCOCC(Cc2ccc3cnccc3c2)C1	emolecules	1.547774705
	Mol594	1317203	COc1ccc(OCC(=O)N2CCN(C)CC2)cc1	emolecules	1.72057272
	Mol595	44498594	CC(=O)N1CCN(C(=O)CCc2ccc(-c3ccccc3)[nH]2)CC1	emolecules	1.790707287
	Mol596	1412632	Cc1cc(NC(=O)c2cccs2)no1	emolecules	1.500099192
	Mol597	44585808	Cc1csc(N(C(=O)c2ccc(-n3cncn3)c(F)c2)C2CC2)n1	emolecules	1.727053011
	Mol598	48747142	COc1c(C)cnc(CN(C)S(N)(=O)=O)c1C	emolecules	1.485721426
	Mol599	17074467	CCc1ccccc1NC(=O)c1cc(C)nc2onc(C)c12	emolecules	1.123851641
	Mol600	35682807	Cc1cc(C(=O)N(C)Cc2ccsc2)no1	emolecules	1.533009023
	Mol601	165629	OCCN1CCC(c2ccncn2)CC1	emolecules	1.573103783
	Mol602	48248496	CN(c1ncc(Br)cn1)C1CCS(=O)CC1	emolecules	1.882638362
	Mol603	49968176	CCc1ncnc(N(C)Cc2ccc(N)nc2)c1F	emolecules	1.542825427
	Mol604	49336129	COc1ncnc2c1CN(Cc1c[nH]nc1-c1ccc(F)cc1)CC2	emolecules	1.452553063
	Mol605	24032918	O=C(NCc1cc(F)cc(F)c1)c1ccccn1	emolecules	1.637189422
	Mol606	23832549	CN1CCC(n2ncc3[nH]c(-c4ccc5ccccc5c4)nc32)CC1	emolecules	1.624282096
	Mol607	23998049	O=C(Cc1ccc2c(c1)CCC2)Nc1nc2ccccc2o1	emolecules	0.559906625
	Mol608	36662662	Cc1cc(C(=O)Nc2c(C)nn(C(C)C)c2C)c2ccc(F)cc2n1	emolecules	1.703205371
	Mol609	32437102	COCc1cc(-c2nc(CCc3ccccc3)n[nH]2)ccc1OC	emolecules	1.396722279
	Mol610	36332254	Cc1nc(C)c2c(C)c(C(=O)N(C)CCN3CCCC3)sc2n1	emolecules	1.784831178
	Mol611	197199	COc1ccccc1CNc1n[nH]c2nc([C@H]3CCCN(CC(=O)N4CCCC4)C3)ccc12	emolecules	1.739176632
	Mol612	36646466	Cc1ccc2nc3c(c(C(=O)NCc4cnn(C)c4)c2c1)CCCC3	emolecules	1.750199728
	Mol613	49307701	Clc1cc2ncc(-n3ccnc3)nc2cc1Cl	emolecules	0.471291711
	Mol614	49936164	CN(Cc1ccncc1)Cc1cc2ccccc2nc1O	emolecules	1.686546899
	Mol615	18898062	CCC(CC)NC(=O)c1cc(C)nc2onc(C)c12	emolecules	1.65829765
	Mol616	36286506	CCCN(C)C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1	emolecules	1.59505509
	Mol617	35724598	CN(CC(N)=O)Cc1cc2c(cc1Br)OCO2	emolecules	1.843232778
	Mol618	75983310	CC(C)c1nc2c(n1C)CCN(C(=O)c1cccc(C(F)(F)F)c1F)C2	emolecules	1.783903579
	Mol619	25587599	COc1cccc(-c2nc(-c3cccnc3)n[nH]2)c1	emolecules	1.355259906
	Mol620	31845178	CC(C)(C)c1ccc(CN2CCC(C(N)=O)CC2)cc1	emolecules	1.679064318
	Mol621	36342840	N#Cc1ccc(N2CCc3c(ncn3C3CC3)C2)nc1	emolecules	1.658202253
	Mol622	48747071	O=S(=O)(Cc1csc(C2CCCC2)n1)C1CCCC1	emolecules	1.542576476
	Mol623	32126735	N#Cc1cc(F)c(N2CCN(CCO)CC2)c(F)c1	emolecules	1.615739689
	Mol624	32172391	CC(C)c1nnc(CN2CCN(c3nccs3)CC2)o1	emolecules	1.716587578
	Mol625	24128634	O=C(NCc1cccnc1)c1cnn(-c2ccccc2)c1	emolecules	1.583198774
	Mol626	31981950	CC(=O)NCC1CCN(C(=O)c2ccc(C)nc2)CC1	emolecules	1.73239376
	Mol627	31842542	CC1CCN(C(=O)c2n[nH]c3ccccc23)CC1	emolecules	1.421932813
	Mol628	49314549	CN(Cc1cccnc1)Cc1ccc(C#N)o1	emolecules	1.487138375
	Mol629	31507670	Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1	emolecules	0.322219295
	Mol630	49972454	Cc1ccc(CCNC(=O)N2CC(C)(C)OC(C)(C)C2)cn1	emolecules	1.61415871
	Mol631	1734240	CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccc(F)cc1	emolecules	1.545925329
	Mol632	49949882	Cc1ccc(F)cc1CNc1cc(C(=O)N(C)C)ccn1	emolecules	1.676053125
	Mol633	49148845	COCCc1nc(CCCn2cccn2)n(C2Cc3ccccc3C2)n1	emolecules	1.330819467
	Mol634	46036273	Cn1nc(-c2cn(Cc3ccc(CO)cc3)nn2)c2c(Cl)cccc21	emolecules	1.283301229
	Mol635	49937270	CC(C)c1nnc(CNC(=O)C2(C)CCC2)n1C	emolecules	1.714664993
	Mol636	43124325	CSCC[C@@H](CO)n1ccnc1-c1oc2ccccc2c1C	emolecules	1.864511081
	Mol637	31412367	Cc1nn(-c2ccccn2)c2nc(C3CC3)cc(C(=O)O)c12	emolecules	1.709354776
	Mol638	44583632	CCc1nc(CC)n(Cc2nc(C)cs2)n1	emolecules	1.554731377
	Mol639	46091137	OCc1ccc(Cn2cc(-c3cc(F)ccc3-n3cccn3)nn2)cc1	emolecules	1.538322333
	Mol640	32065468	CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)N1CCOCC1	emolecules	1.705007959
	Mol641	30745331	Cc1nc(CC(=O)NCc2ccccc2)cs1	emolecules	1.414973348
	Mol642	11835068	O=C(Nc1ccc2c(c1)OCCCO2)c1cnn(Cc2ccccc2)c1	emolecules	1.217483944
	Mol643	222721	CC(C)C(=O)N1CC(Cc2nccc3ccn(C)c23)C1	emolecules	1.79719827
	Mol644	1539152	COc1ccc(Nc2nc(N)nc(CN3CCN(Cc4ccccc4)CC3)n2)cc1	emolecules	1.813647695
	Mol645	301065487	CCCN(Cc1ccccc1)C(=O)CC1(N)CCC1	emolecules	1.7513561
	Mol646	50377896	CN(C)C1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1	emolecules	1.564666064
	Mol647	6630813	Cc1ccc(CNC(=O)CN2CCC(n3nnc4cc(C)ccc43)CC2)cc1	emolecules	1.47957531
	Mol648	36659962	COC(=O)N1CCCN(C(=O)C(=O)Nc2cccc(C(C)C)c2)CC1	emolecules	1.766189693
	Mol649	44587026	O=C(Nc1ccn(Cc2ccccn2)n1)c1c(F)cccc1I	emolecules	1.786609473
	Mol650	36622590	CCN1CCC(Nc2nc(C)cc(C)c2C#N)CC1	emolecules	1.63748973
	Mol651	45764946	CS(=O)(=O)CCNC(=O)N1CC2(CCCC2)c2ccccc21	emolecules	1.675503385
	Mol652	45639971	O=C(COCC1CC1)N1CCCc2ncccc21	emolecules	1.53032779
	Mol653	18815715	O=C(NCc1ccc(F)cc1)c1ccc(-n2ccnc2)nc1	emolecules	1.850033258
	Mol654	4758327	O=C(NCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccco1	emolecules	1.575649615
	Mol655	32099814	O=C(NC1CCCC1)C(=O)c1ccc2c(c1)CCC2	emolecules	1.495127881
	Mol656	43370641	COc1cc(CNC(=O)NC2CCCCC2)cc(OC)c1O	emolecules	1.892150278
	Mol657	50310131	COCc1ccccc1CNc1ccc2nnc(-c3ccccc3)n2n1	emolecules	0.447158031
	Mol658	12013114	CN1C(=O)N(CC(=O)NCc2ccc(Cl)cc2)C(=O)C12CCCCC2	emolecules	1.705007959
	Mol659	49149249	Cc1ccccc1OC1CCN(C(=O)Nc2ccc3c(c2)ncn3C)CC1	emolecules	1.427161403
	Mol660	36662966	CC(C)c1nnc(CN2CCN(c3ccccc3Cl)CC2)o1	emolecules	1.704665185
	Mol661	1553084	O=C(Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1)c1ccco1	emolecules	1.801815169
	Mol662	49144354	Cc1ccc2nc(C)c(-c3nc(C)nn3CCO)cc2c1	emolecules	1.431363764
	Mol663	25610913	COc1ccc(-c2nnc3ccc(C(F)(F)F)cn23)cc1OC(C)C	emolecules	1.360025089
	Mol664	9657617	COCC(=O)Nc1nc(C)c(C)s1	emolecules	1.408579125
	Mol665	1464553	Cc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1	emolecules	0.748188027
	Mol666	31895184	CC(C)C(=O)N1CCC(Nc2ncnc3ccsc23)CC1	emolecules	1.680969718
	Mol667	49946976	Cc1nc(NCc2ccc(F)c(Cl)c2)n(C)n1	emolecules	1.640878779
	Mol668	50127813	O=C(NCc1cccc(F)c1)c1[nH]nnc1-c1ccccc1	emolecules	1.321184027
	Mol669	36318534	Cn1ccc2c(C(=O)Nc3ncn(Cc4cccnc4)n3)cccc21	emolecules	1.62838893
	Mol670	44507875	c1ccc2c(N3CCn4c(nnc4C4CC4)C3)ncnc2c1	emolecules	1.637589786
	Mol671	31881571	CCCC(=O)Nc1ccc(-n2cccn2)nc1	emolecules	1.655426588
	Mol672	201887	CCn1cc(CN2CCC(c3nc(N(C)C)ncc3-c3ccc(OC)cc3)CC2)c(C)n1	emolecules	1.73239376
	Mol673	18915110	Cc1ccc(C)c(C(=O)Nc2cnc3c(c2)c(C)nn3C)c1	emolecules	0.367355921
	Mol674	208609	CC(=O)N1CCC(c2ccccn2)CC1	emolecules	1.684126926
	Mol675	30231738	O=C(c1ccc(Cn2nnc(-c3cccc(F)c3)n2)cc1)N1CCCC1	emolecules	1.033423755
	Mol676	33339330	Cc1ccc2nc(C)c(C(=O)NOCc3ccccc3)cc2c1	emolecules	1.304490528
	Mol677	45736550	Cc1ccc(C(=O)C(=O)NC2CCCC2)cc1	emolecules	1.480006943
	Mol678	150193	O=C(CN1CCCC(c2cccc(-c3cccc(Cl)c3)n2)C1)N1CCCC1	emolecules	1.738384124
	Mol679	1527130	COc1cccc(CNc2ncc(-c3ccccc3)n2C)c1	emolecules	1.37051309
	Mol680	168323	O=C(CN1CCCC(c2cncc(-c3cccc(Cl)c3)n2)C1)N1CCCC1	emolecules	1.817895757
	Mol681	25831315	Cc1nc2ccccc2c(N)c1C(=O)/C=C/c1ccccc1	emolecules	1.617105231
	Mol682	48549025	O=C(NC[C@H]1COCc2nc3ccccc3n21)c1ccncc1	emolecules	1.716837723
	Mol683	46061355	CCc1ccccc1-c1cn(CCc2cnccn2)nn1	emolecules	1.441695136
	Mol684	31836416	O=C(NCc1ccc(F)cc1)c1ccccn1	emolecules	1.541828767
	Mol685	32444473	CN1CCN(CCOc2ccccc2N)CC1	emolecules	1.580810973
	Mol686	23995487	Cc1cc(C)n(-c2ccc(C(=O)NCc3cccnc3)cc2)n1	emolecules	1.65724713
	Mol687	149593	CNC(=O)CC1CCN(c2ncccn2)CC1	emolecules	1.698970004
	Mol688	27369500	Cc1ccc(C(=O)C(=O)Nc2c(C)nn(C)c2C)cc1	emolecules	1.5132176
	Mol689	49176426	CCCn1ncnc1-c1ccccc1SC	emolecules	1.29841638
	Mol690	31879758	O=C(CCc1cccs1)Nc1ccc(N2CCOCC2)cn1	emolecules	1.507720977
	Mol691	32077202	Cc1nccc(-c2cccc(NCC(=O)NCC(=O)N3CCCC3)c2)n1	emolecules	1.842297134
	Mol692	32135801	CC(C)C(=O)Nc1ccc2cnn(C(C)C)c2c1	emolecules	1.361538971
	Mol693	23829815	O=C(c1ccccc1-n1cccn1)N1CCN(Cc2cccnc2)CC1	emolecules	1.735439203
	Mol694	485897	O=C(O)CCn1c2ccccc2c2ccccc21	emolecules	1.716086854
	Mol695	300136806	O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1	emolecules	1.704150517
	Mol696	30173146	Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12	emolecules	0.95616843
	Mol697	32042968	c1ccc2c(c1)CN(c1cnc3ccccc3n1)CCN2	emolecules	1.399500661
	Mol698	14858512	N#Cc1cccnc1NCCc1ccc(F)cc1	emolecules	0.42975228
	Mol699	36260547	N#CCCCN1CCC(c2c[nH]c3ccccc23)CC1	emolecules	1.737033531
	Mol700	134995	CCn1c(C)nc2cc(NC(=O)c3ccc(=O)n(CC(=O)N4CCCCC4)c3)ccc21	emolecules	1.894316063
	Mol701	33340599	Cc1nn(C)c(C)c1C(=O)NCc1ccccc1	emolecules	1.738066715
	Mol702	43670748	CC(C)n1ccc(C(=O)N2CCS(=O)(=O)C(C)(C)C2)n1	emolecules	1.666892211
	Mol703	3566966	Cc1nc2cc(NC(=O)Cc3c(C)nc4ccccc4c3C)ccc2o1	emolecules	1.363799945
	Mol704	49863653	C[C@@H](c1ccc2ccc(O[C@H]3CC[C@@H](C(F)(F)F)CC3)c(C(F)(F)F)c2c1)N1C2CCC1CC(C(=O)O)C2	emolecules	1.864511081
	Mol705	53870877	Cc1ccccc1-n1c(CC2CCN(C(=O)C3CC3)CC2)n[nH]c1=O	emolecules	1.681060244
	Mol706	Z102329238	Cn1c(CNC(=O)Cc2cccc3ccccc23)nc2ccccc21	enamineHTS	1.002166062
	Mol707	49159718	CS(=O)(=O)CCc1nc(C2(c3ccccc3)CC2)nn1-c1ccccc1	emolecules	1.486005186
	Mol708	31600959	Cc1nc2ncccn2c1C(=O)N(CC#Cc1ccccc1)C1CCCC1	emolecules	1.632760888
	Mol709	42901988	CC(C)c1noc2nc(C3CC3)cc(C(=O)N3CCN(C)C(=O)C3)c12	emolecules	1.557988148
	Mol710	29972621	O=c1[nH]c2ccccc2n1C1CCN(Cc2nnsc2Cl)CC1	emolecules	0.991226076
	Mol711	49953664	COc1ccc2nc(C)nc(N3CC(O)(c4ccc(F)cc4)C3)c2c1	emolecules	1.288472801
	Mol712	2353222	Fc1ccc(F)c(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1	emolecules	1.42975228
	Mol713	153321	c1cc(CN2CCC(c3ccn[nH]3)CC2)ccn1	emolecules	1.450249108
	Mol714	158151	Cc1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCC(Cc2ncncc2C(N)=O)CC1	emolecules	1.667452953
	Mol715	49644632	O=C(NCCN1CCC(c2ccccc2)CC1)c1ccc2ncsc2c1	emolecules	1.643650038
	Mol716	35774799	c1ccc(-c2noc(NCC3CCC3)n2)cc1	emolecules	1.540079089
	Mol717	32161047	c1ccc(-c2n[nH]c(C3CCN(c4cnc5ccccc5n4)CC3)n2)cc1	emolecules	0.792741786
	Mol718	379670	CO[C@H]1CC[C@H](C(=O)NC[C@H]2CC[C@H](c3nnc(-c4nccc5ccccc45)o3)CC2)CC1	emolecules	1.326540669
	Mol719	30455813	COc1cccc(OCCCn2cncc2-c2cc3c(cc2OC)OCCCO3)c1	emolecules	1.979775933
	Mol720	18867454	COc1ccc(-c2nc(CC(N)=O)sc2C)cc1.Cl	emolecules	1.481442629
	Mol721	32005722	O=C1NCCCCC1NC(=O)N1CCc2sccc2C1	emolecules	1.695481676
	Mol722	4847598	O=C(O)c1ccc(=O)n(CCc2c[nH]c3ccccc23)c1	emolecules	1.627365857
	Mol723	233395	Cn1ccc(CN2CCC(c3cnccn3)CC2)n1	emolecules	1.698970004
	Mol724	36703704	Cc1nccn1-c1ccc(F)cc1CNC(=O)C(C)C	emolecules	1.773420723
	Mol725	15274760	O=C(CN1CCSC1=O)Nc1ccccc1F	emolecules	1.500236475
	Mol726	1311623	COc1ccc(CNCc2cccc3ccccc23)cc1	emolecules	1.673941999
	Mol727	6809286	O=C(NCc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1	emolecules	0.195899652
	Mol728	49920814	Cc1noc(NCc2cccc(-c3cccnc3)c2)n1	emolecules	1.539327064
	Mol729	43179665	CCCn1cnnc1Cn1ccnc1-c1ccc2occc2c1	emolecules	1.456821348
	Mol730	36311460	Cc1ccc(NC(=O)CN(C)C(=O)c2ccccc2F)nc1	emolecules	1.73239376
	Mol731	36915937	O=C(CCNc1ncccn1)N1CCc2ccccc2C1	emolecules	1.545059585
	Mol732	29659409	CN(Cc1cccc(C#N)c1)Cc1cnn(C)c1	emolecules	1.507180977
	Mol733	32444518	Nc1cnc(Cc2ccc(F)cc2)nc1	emolecules	1.582404298
	Mol734	25739431	Cc1noc([C@@H]2C[C@H](NC(=O)c3ccc(F)cc3)CN2C)n1	emolecules	1.209515015
	Mol735	18861554	Cc1ccc(F)cc1NC(=O)c1cnc2onc(C(C)C)c2c1	emolecules	1.627570664
	Mol736	44435341	O=C(CCCc1ccc(F)cc1)N1CCN(c2ccccc2)C(=O)C1	emolecules	1.692053365
	Mol737	45670665	Cc1ccsc1CN(C)C(=O)[C@@H]1CCCN1C(=O)NC(C)C	emolecules	1.624488363
	Mol738	35715808	CC(C)NC(=O)c1cc(-c2ccccc2)n(-c2ccccn2)n1	emolecules	1.73295637
	Mol739	31882595	CS(=O)(=O)NC1CCN(C(=O)NCCc2ccc(F)cc2)CC1	emolecules	1.83193373
	Mol740	46650374	Cc1cc(C)c2c(N(C)CCC(C)C)ncnc2n1	emolecules	1.573683693
	Mol741	44492208	CN(CC(=O)NC1CC1)C(=O)C1C2CC3CC(C2)CC1C3	emolecules	1.705692697
	Mol742	3669743	CCc1nnc(NC(=O)Cc2c(C)noc2C)s1	emolecules	1.649237472
	Mol743	48337566	CN1CCCN(c2nc(C(F)(F)F)nc3cc4c(cc23)OCO4)CC1	emolecules	1.636588184
	Mol744	49944058	CCn1nccc1CNc1nnc(-c2ccc(OC)cc2)o1	emolecules	1.433289685
	Mol745	53817229	Fc1cncc(-c2cnc(NCc3ccc(Cl)c(F)c3)nc2)c1	emolecules	0.505149978
	Mol746	48752280	O=C1CCC(=O)N1CCN1CCCCc2ccccc21	emolecules	1.746244872
	Mol747	17480068	O=C1CC2(CCN(C(=O)NCc3ccccc3)CC2)Oc2ccccc21	emolecules	0.615950052
	Mol748	53880265	O=C(NC1CCCC1)N1CCN(c2nccn3nc4c(c23)CCCC4)CC1	emolecules	1.232487866
	Mol749	53880275	O=C(Cc1ccccc1F)N1CCN(c2nccn3nc4c(c23)CCCC4)CC1	emolecules	1.749117662
	Mol750	32220944	CO[C@@H](C(=O)Nc1cc2c(C)cc(=O)oc2cc1C)c1ccccc1	emolecules	1.599883072
	Mol751	48355573	CCC(=O)NCc1cc(C2CC2)n(C2CCCC2)n1	emolecules	1.397940009
	Mol752	3389897	O=C(Nc1nccs1)c1c2c(nc3ccccc13)CCC2	emolecules	0.831229694
	Mol753	37038179	CC(C)(C)c1ccc(C2=NC3(CCNCC3)NC2=O)cc1	emolecules	1.653694795
	Mol754	2521907	O=C(CSc1ncn[nH]1)N(C1CCCCC1)C1CCCCC1	emolecules	1.552424846
	Mol755	44582746	O=C(CCCc1cc(Cl)sc1Cl)N1CCC(O)CC1	emolecules	1.478422188
	Mol756	32007466	Cc1cc(C)n(-c2ccc(CNC(=O)C3CCC3)cn2)n1	emolecules	1.598899887
	Mol757	48825778	CN1CCC(NS(=O)(=O)C2CN(C(=O)c3cccc(Cl)c3)C2)CC1	emolecules	1.754348336
	Mol758	35741477	O=C(NCc1ccc2c(c1)OCCO2)c1sccc1C1CC1	emolecules	1.493876111
	Mol759	152925	NC(=O)CN1CCC(Oc2cccc(F)c2)CC1	emolecules	1.783975003
	Mol760	31873876	O=S(=O)(N1CCOCC1)N1CCN(Cc2ccccc2F)CC1	emolecules	1.556543708
	Mol761	183407	COc1ccc(-c2nc(C3CCN(C(=O)c4sc(C)nc4C)CC3)[nH]c2C(N)=O)cc1	emolecules	1.790918195
	Mol762	153307	CCn1c(SC)nnc1C1CCN(C)CC1	emolecules	1.615107987
	Mol763	35720088	CC(=O)N1CCN(CCNC(=O)N2CCc3sccc3C2)CC1	emolecules	1.746244872
	Mol764	227979416	CC(C)NC(=O)N1CC[C@H](NC2=Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1	emolecules	1.447158031
	Mol765	31325002	Cc1ccccc1CC(=O)N1CCN(C(=O)c2ccccc2)CC1	emolecules	1.646403726
	Mol766	31397498	O=C(Nc1ccccc1-n1ccnc1)c1cccs1	emolecules	1.887673552
	Mol767	408502	Cc1nc2c(c(N(C)Cc3ccccc3)n1)CCN(Cc1ccccc1)C2	emolecules	1.472756449
	Mol768	25724657	CSc1ccc(-c2ccc3n(c2=O)C[C@@H]2CNC[C@H]3C2)cc1	emolecules	1.709269961
	Mol769	48313236	Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N1CCC(S(=O)(=O)C(C)C)CC1	emolecules	1.828208614
	Mol770	36997483	COc1ccc(CN2CCN(c3cc(C)nc(N)n3)CC2)cc1OC	emolecules	1.729002709
	Mol771	15211082	CCN(C(C)=O)c1ccc(C)cc1C(=O)O	emolecules	1.542825427
	Mol772	36698232	CCc1ncc2c(n1)CN(c1ccnc(-c3ccccc3)n1)CC2	emolecules	1.542576476
	Mol773	45748055	CON(C)C(=O)c1cccc2c(C)c(C)[nH]c12	emolecules	1.498723971
	Mol774	313516885	CC(C)c1nnc(-c2ccc(-c3ccccc3)nc2)n1-c1cccc2nonc12	emolecules	1.727785174
	Mol775	50283258	O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4occc4c3)cc2)C1	emolecules	1.603144373
	Mol776	43141052	N#Cc1ccccc1-c1ccc(-c2nccn2-c2cccnc2)o1	emolecules	1.473048805
	Mol777	42957976	Cc1cc(CNc2ncc(C(F)(F)F)cc2Cl)no1	emolecules	1.428458774
	Mol778	MCULE-7051565077	COCCNC(=O)CN1CCN(c2nccn2-c2cccc(Cl)c2)CC1	mcule	1.784331948
	Mol779	30191309	Cc1cc(NC(=O)CCc2c(C)nn(C)c2C)no1	emolecules	1.704750904
	Mol780	23825625	CCCn1ncc2[nH]c(-c3cc(Cn4cncn4)c(C)cc3C)nc21	emolecules	1.526468512
	Mol781	3664558	CCc1nnsc1C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1	emolecules	1.508529719
	Mol782	413444	OC1CCN(c2ncc(-c3cnccn3)c(-c3cccs3)n2)CC1	emolecules	1.680063427
	Mol783	50568787	CN(CC(=O)Nc1cc(F)cc(F)c1)c1ccnc(C(N)=O)c1	emolecules	1.661812686
	Mol784	231817334	CSc1ncccc1C(=O)Nc1ccc(N2CCCCC2=O)cc1	emolecules	0.952792443
	Mol785	49954298	CCC1(CC)NC(=O)N(CC(=O)N2CCOCC3(CCCC3)C2)C1=O	emolecules	1.802157753
	Mol786	48820442	O=C(Cc1ccc(Cl)c(Cl)c1)N1CC(n2ccnn2)C1	emolecules	1.491501766
	Mol787	30708810	Cc1oc(C)c(C(=O)Nc2ccn(C)n2)c1C	emolecules	1.564666064
	Mol788	30708674	CN(C)c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cn1	emolecules	0.414973348
	Mol789	30742732	Cc1nc(C)c2c(C)c(C(=O)N(C)Cc3ccc(C)o3)sc2n1	emolecules	1.574031268
	Mol790	53755274	Cc1cccn(Cc2cccc(C#N)c2)c1=O	emolecules	1.489958479
	Mol791	95558121	Cc1cnc(C(=O)N[C@H]2CCOC[C@@H]2O)cc1Cc1ccc(-c2cscn2)cc1	emolecules	1.791339704
	Mol792	46223729	Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)C1CCCCC1	emolecules	1.778440684
	Mol793	194321	CC(C)(O)C(=O)N1CCC(c2ccc3c(NCc4ccccc4F)n[nH]c3n2)CC1	emolecules	1.464936429
	Mol794	36356108	CCCc1cc(N2CCc3c(nc(C(C)C)n3C)C2)n2ncnc2n1	emolecules	1.751086555
	Mol795	30197060	CN(Cc1c(F)cccc1Cl)C(=O)c1ccc(-n2ccnc2)nc1	emolecules	1.733438027
	Mol796	50334305	Cc1sc(NC(=O)CN2CCOC(C3CCCO3)C2)c(C)c1C	emolecules	1.784617293
	Mol797	48257681	Cn1ccnc1CNc1cc(Br)ccc1-n1cccn1	emolecules	1.686636269
	Mol798	44416332	O[C@@H]1CO[C@H]2C[C@@H]1Nc1c(-c3ccccc3)cccc12	emolecules	1.230448921
	Mol799	32061442	O=C(NCCNc1ncccc1C(F)(F)F)c1cnc2ccccn2c1=O	emolecules	1.823474229
	Mol800	3962718	O=C(Nc1nncs1)c1cccnc1	emolecules	1.646599752
	Mol801	301025873	CC(C)c1noc2nc(C3CC3)cc(C(=O)N3CC[C@H](N)C3)c12	emolecules	1.532244644
	Mol802	48831006	Cc1ccc(NC(=O)OC(C)(C)C)c2c1N(C(=O)[C@H]1CCCO1)CCC2	emolecules	1.507720977
	Mol803	49148489	Fc1ccc(F)c(-c2nc(C3CCOCC3)nn2-c2cccnc2)c1	emolecules	1.545430829
	Mol804	147149	Cc1nc([C@H]2CC[C@H](CNC(=O)CN3CCC(c4ccccc4)CC3)CC2)ccc1C(N)=O	emolecules	1.846027675
	Mol805	36994254	O=C(NC1(c2ccccc2)CCC1)c1cc(C2CC2)on1	emolecules	0.944482672
	Mol806	45762658	CN(Cc1nnc(C2CC2)n1C)C(=O)C1C2CC3CC(C2)CC1C3	emolecules	1.666892211
	Mol807	30000529	CN(Cc1nc(N)c2ccccc2n1)Cc1ccc(F)cc1F	emolecules	1.634174872
	Mol808	902539	CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12	emolecules	1.479143248
	Mol809	32394390	COc1ccc(CCn2c(C3CC3)n[nH]c2=O)cc1	emolecules	1.452553063
	Mol810	48421225	Cn1c(=O)n(C)c2cc(CN3CCC(c4ccc(Cc5ccccc5F)cn4)CC3)ccc21	emolecules	1.752509401
	Mol811	30693076	O=C(NC1CC1)c1cccnc1Oc1ccccc1	emolecules	1.814513952
	Mol812	42964208	N#Cc1ccc(CN2CC(n3cccn3)C2)cc1	emolecules	1.562768543
	Mol813	50894425	NC(=O)Cn1ccc(-c2ccccc2)n1	emolecules	1.607347777
	Mol814	312296	COc1ccc(C(=O)Cn2c(=O)n(-c3ccccc3F)c3nc(C)nc(C(N)=O)c32)cc1	emolecules	0.567026366
	Mol815	11963582	Cc1cccc(NC(=O)c2cccc3ncccc23)c1	emolecules	0.685741739
	Mol816	250939	CCN(Cc1ccncc1)[C@@H]1CN(C(=O)c2ccccc2)C[C@H]1O	emolecules	2.061452479
	Mol817	300055299	O=C(O)CNc1nc(-c2ccccc2)nc2ccccc12	emolecules	1.404149249
	Mol818	73020372	COCCS(=O)(=O)N1CCC2(Cc3ccccc3C2)C1	emolecules	1.732634968
	Mol819	49945934	Cc1cnn(Cc2nnc(-c3ccccc3)s2)c1	emolecules	1.352375495
	Mol820	49968150	Cc1cc(N(C)Cc2ccc(N)nc2)nc(-c2ccncc2)n1	emolecules	1.461498527
	Mol821	33324451	O=C(NCC1CCC1)c1ccc(-n2ccnc2)nn1	emolecules	1.533263517
	Mol822	42885549	CC1(c2nnc(-c3cc(-c4ccccc4)n[nH]3)o2)CCOCC1	emolecules	1.263636069
	Mol823	25649639	COc1ccc2nc(C)c(C(=O)Nc3ccccc3N3CCCC3)cc2c1	emolecules	0.924279286
	Mol824	43081907	Cc1nnsc1CN(C)c1ccc2cc[nH]c2n1	emolecules	1.389520466
	Mol825	24958639	Cn1cnnc1CNc1ccccc1C#N	emolecules	1.526726867
	Mol826	23673158	O=C(c1ccc(O)nc1)N1CCN(c2ncccn2)CC1	emolecules	1.63447727
	Mol827	9879245	COc1ccc(NC(=O)c2snnc2C)c(OC)c1	emolecules	0.564666064
	Mol828	Z1411035575	Cc1ccc(F)c(N(C#N)Cc2nccn2C(F)F)c1	enamineHTS	1.654080235
	Mol829	32015702	CC(=O)N1CCCN(C(=O)Nc2ccc(N(C)C3CCCCC3)c(F)c2)CC1	emolecules	1.830267801
	Mol830	152135	O=S(=O)(c1cn[nH]c1)N1CCCC(c2cccc(-c3cccc(Cl)c3)n2)C1	emolecules	0.161368002
	Mol831	48597409	CN(C)c1ncn(-c2cccc(N)c2)n1	emolecules	1.343605508
	Mol832	901477	Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1	emolecules	1.221414238
	Mol833	32146223	c1ccc(-c2cc3c(N4CCC(c5ncc[nH]5)CC4)ncnc3s2)cc1	emolecules	0.618048097
	Mol834	140213	C=CCNC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)c2cccnc2)CC1	emolecules	0.602059991
	Mol835	49169918	Cc1ccc(-c2nc(CN3CCOCC3)n(Cc3ccc(F)cc3)n2)o1	emolecules	1.461348434
	Mol836	30493672	COCC(=O)N1CC[C@H](c2nnc(-c3ccc(C)cc3)o2)C1	emolecules	1.722140125
	Mol837	49965014	CCC1(O)CN(c2ncnc3c2c(Br)nn3C)C1	emolecules	1.691435152
	Mol838	7723164	Cc1cccc(NC(=O)c2ccc3ccccc3c2)n1	emolecules	0.068185862
	Mol839	48880634	c1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)[nH]c3ncnc(NCC4SCCS4)c23)cc1	emolecules	0.57054294
	Mol840	33361007	O=C(Nc1cccc(-c2cnco2)c1)C1(c2cccc(F)c2)CCOCC1	emolecules	1.626032248
	Mol841	31981926	CC(=O)NCC1CCN(C(=O)c2cncn2-c2ccc(F)cc2)CC1	emolecules	1.665580991
	Mol842	32009682	Cn1cc(CCNC(=O)N2CCc3sccc3C2)cn1	emolecules	1.601516784
	Mol843	147155	Cc1cc(CCCC(=O)NC[C@H]2CC[C@H](c3ccc(C(N)=O)c(C)n3)CC2)ccc1F	emolecules	0.50242712
	Mol844	44529882	COC1CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1	emolecules	1.853576544
	Mol845	36909737	Cc1cccc(Oc2cc(CN)ccn2)c1C	emolecules	1.478566496
	Mol846	300636138	CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12	emolecules	0.785329835
	Mol847	13484208	Cc1ccc2c(CC(=O)N(C)Cc3nnc4n3CCC4)coc2c1C	emolecules	1.736715134
	Mol848	33308690	CC(C)(C)c1nnnn1CC(=O)NC12CC3CC(CC(C3)C1)C2	emolecules	1.412292509
	Mol849	43249211	O=C(O)c1ccccc1-n1cnc(CN2CCCC2)c1	emolecules	1.588383768
	Mol850	17159117	COc1cccc(CC(=O)Nc2ccc3nc(C)sc3c2)c1	emolecules	1.718833718
	Mol851	49955148	Cc1cc(C)c(CC(=O)N2CC(CO)C2)c(C)c1	emolecules	1.665956029
	Mol852	46093681	CC(C)C[C@@H](CO)n1cc(-c2ccccc2Cn2cccn2)nn1	emolecules	1.230704314
	Mol853	13419387	Cc1sc2nc(CN3CCCC3)nc(N)c2c1C	emolecules	1.649821463
	Mol854	36356120	CC(C)c1nc2c(n1C)CCN(c1ncnc3ccccc13)C2	emolecules	1.72794771
	Mol855	2972727	Cc1nn(CCC#N)c(C)c1Oc1ccccc1O	emolecules	1.564547712
	Mol856	32130663	OC1(Cn2nnc(-c3cccnc3)n2)CCCCC1	emolecules	1.399154334
	Mol857	31341176	Cc1cc(C(=O)NCCc2ccccn2)c(C)s1	emolecules	1.613630435
	Mol858	5799127	Nc1ccc(Oc2ccccc2F)nc1	emolecules	1.408070286
	Mol859	30446887	Cn1c(-c2ccc(F)cc2)cnc1NC(=O)CCC(=O)N1CC(=O)Nc2ccccc21	emolecules	1.78724788
	Mol860	43664822	Cc1nc(CN2C(=O)CN(C3CCCC3)C2=O)nc2ccccc12	emolecules	1.633165354
	Mol861	43140484	CCOC(=O)c1cccnc1-c1cccc2ccnn12	emolecules	1.660675788
	Mol862	24110376	COc1cc2c(cc1OC)CN(C(=O)C1CCCN(C(=O)Nc3ccccc3)C1)CC2	emolecules	1.8162413
	Mol863	24022867	NC(=O)c1ccccc1NC(=O)CN1CCCC(c2nc3ccccc3o2)C1	emolecules	1.0
	Mol864	25020465	COc1cc2c(cc1OC)CN(C(=O)C1CCCN(S(=O)(=O)c3ccc(F)cc3)C1)CC2	emolecules	0.848189117
	Mol865	27368582	O=C(c1cccc2ccccc12)N1CCCC(C(=O)N2CCc3ccccc3C2)C1	emolecules	1.751279104
	Mol866	44106917	CCCS(=O)(=O)N1CCCC(C(=O)N2CCc3ccccc3C2)C1	emolecules	1.738780558
	Mol867	30026465	O=C(CN1CCCC(c2nc3ccccc3o2)C1)Nc1ccc(OC(F)(F)F)cc1	emolecules	0.835690571
	Mol868	30026467	CC(C(=O)Nc1ccc(C(N)=O)cc1)N1CCCC(c2nc3ccccc3o2)C1	emolecules	1.751663946
	Mol869	30026463	Cc1ccc(NC(=O)CN2CCCC(c3nc4ccccc4o3)C2)cc1C	emolecules	1.0
	Mol870	208343	Cc1nc(O)cc(C2CN(C3CCCCC3)C2)n1	emolecules	1.617210095
	Mol871	32147565	CN(C(=O)C1CCN(c2ncccn2)CC1)C1CCCCCCC1	emolecules	1.69399061
	Mol872	32147581	CCS(=O)(=O)N1CCC(C(=O)N(C)C2CCCCCCC2)CC1	emolecules	1.710540448
	Mol873	45664515	O=C(CCCc1cc(Cl)sc1Cl)N1CC[C@H](O)C1	emolecules	1.699143687
	Mol874	36356154	COc1ccnc(N2CC(n3nc(C)cc3C)C2)n1	emolecules	1.579326204
	Mol875	131225	Cc1cc(Nc2ccc(F)cn2)cc(C2CCN(C(=O)COc3ccccc3F)C2)n1	emolecules	1.745465169
	Mol876	260081695	COCCOCc1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1	emolecules	1.153509989
	Mol877	36269102	Cc1cc(C(=O)N2CCOC(C)(C)C2)cc(C)c1OCc1cccnc1	emolecules	1.688864568
	Mol878	2191788	COc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)c1	emolecules	1.0
	Mol879	110220963	Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC3CCOCC3)C2)cc1	emolecules	1.733598461
	Mol880	45716971	COc1ccc(CNC(=O)CCCOc2ccc(C(C)=O)cc2)cc1	emolecules	1.305566314
	Mol881	43559227	CCc1ccc(-c2nccn2CC(=O)Nc2ccc(C)cc2F)nc1	emolecules	1.451325808
	Mol882	45763784	Cc1cc(NC(=O)C2CCN(c3ccncc3Cl)CC2)no1	emolecules	1.462397998
	Mol883	2343643	Fc1cccc(CN2CCN(c3ncccn3)CC2)c1	emolecules	1.579783597
	Mol884	320420210	CCN(Cc1ccccc1)C(=O)c1ccc(O)cc1O	emolecules	1.669316881
	Mol885	181210453	CCN(Cc1ccccc1)C(=O)c1cccnc1N	emolecules	1.564666064
	Mol886	48629606	Cc1nc(-c2cc(C)on2)n(CCc2ccccc2)n1	emolecules	1.332842267
	Mol887	29601204	CCCNC(=O)c1ccnc(N(C)C)c1	emolecules	1.580924976
	Mol888	32117877	O=C(NCC(=O)N1CCN(C2CC2)CC1)c1ccccc1	emolecules	1.794488047
	Mol889	43366906	CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O	emolecules	1.068185862
	Mol890	32083468	CCN(C(=O)c1cc(NC(C)=O)ccc1F)C1CCCC1	emolecules	1.688775655
	Mol891	31839122	Cc1ccccc1C(=O)Nc1nc(C)c(C)s1	emolecules	1.482158695
	Mol892	43366944	CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O	emolecules	1.649626887
	Mol893	2246274	COc1ccccc1C(=O)Nc1cccc(C#N)c1	emolecules	1.519040039
	Mol894	43638490	CO[C@H]1COCCN(C(=O)c2cccnc2)C1	emolecules	1.541579244
	Mol895	50136169	CC(=O)Nc1ccc(C(=O)N2CCc3ncncc3C2)cc1	emolecules	1.527114112
	Mol896	36962175	Cn1ccc(NC(=O)[C@H]2CCCCN2C(=O)OC(C)(C)C)n1	emolecules	1.627263417
	Mol897	Z1611059418	CC(C)c1nnc(NCc2ccn(C)c2)o1	enamineHTS	1.252367514
	Mol898	44845158	COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1	emolecules	1.110926242
	Mol899	152907	CC(C)N1CCC(O)(c2ccccc2F)CC1	emolecules	1.617734035
	Mol900	31378111	CN(Cc1cnn(C)c1)C(=O)c1ccccc1-c1ccccc1C#N	emolecules	1.606703741
	Mol901	30063543	O=C(CN1CCc2ccccc21)N1CCC(c2nc3ccccc3[nH]2)CC1	emolecules	1.720159303
	Mol902	31348551	O=c1[nH]c2ccccc2n1C1CCN(CCc2ccccn2)CC1	emolecules	1.748962861
	Mol903	45736512	CC1Cc2ccccc2N1C(=O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1	emolecules	1.738780558
	Mol904	31876232	Cc1ccc(NC(=O)C(C)(C)c2ccccc2)nc1	emolecules	1.486005186
	Mol905	26060327	O=C(NCc1ccc(F)cc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1	emolecules	0.916980047
	Mol906	227979253	COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#N	emolecules	1.300812794
	Mol907	20072667	CC(C)(C(=O)NCc1ccccn1)c1ccccc1	emolecules	1.889805752
	Mol908	31397472	O=C(Nc1ccccc1-n1ccnc1)c1ccc(F)cc1	emolecules	1.783689236
	Mol909	7716996	O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccc(NC(=O)c2cccs2)cc1	emolecules	1.734559822
	Mol910	32033578	CC(C(=O)N1CCc2sccc2C1)N1CCCN(c2ccccc2C#N)CC1	emolecules	1.408239965
	Mol911	36907186	COc1ccc(C(=O)N(C)Cc2nccn2C)c(F)c1	emolecules	1.720242018
	Mol912	11791483	CC(C)CN1C(=O)C(=O)N(Cc2ccccn2)C1=O	emolecules	1.593618308
	Mol913	29581584	CON(C)C(=O)CCc1c(C)nn(C)c1C	emolecules	1.534026106
	Mol914	54864400	CN1CCN(c2ncncc2-c2nc(-c3ccccc3)no2)CC1	emolecules	1.751048035
	Mol915	35693197	O=C(CNc1ccc(C(=O)N2CCCC2)cc1)N1CCCCC1	emolecules	1.734399743
	Mol916	32431408	COc1ccc(C)cc1-c1cccnc1O	emolecules	1.515873844
	Mol917	36447805	N#Cc1cccc(-c2ccc3[nH]ccc3c2)n1	emolecules	0.562292864
	Mol918	31412633	Cc1ccc(-c2noc3nc(C)cc(C(=O)O)c23)cc1	emolecules	1.871047261
	Mol919	32446521	O=C(O)c1nc(-c2ccccc2)oc1-c1ccccc1	emolecules	1.610660163
	Mol920	43382895	O=C(c1cccs1)N1C[C@@H]2CCCN(C(=O)c3cccs3)[C@@H]2C1	emolecules	1.800235789
	Mol921	35739549	COc1ccc(C)cc1-n1ccc(C(=O)NC(C)C)n1	emolecules	1.552668216
	Mol922	31951751	CC(C)c1csc(NC(=O)C2CCN(c3ncccn3)CC2)n1	emolecules	1.65079304
	Mol923	35765811	CN1CCN(C(=O)C2(NC(=O)c3ccc(C(F)(F)F)cc3)CCCC2)CC1	emolecules	1.88149878
	Mol924	45751322	CN(CCc1ccccn1)C(=O)Nc1nncs1	emolecules	1.658869592
	Mol925	31997330	CC1CCN(Cc2ccc(NC(=O)c3ccccn3)cc2)CC1	emolecules	1.610660163
	Mol926	1527294	COc1ccc(CNc2ncc(-c3ccc4c(c3)OCO4)n2C)c(OC)c1	emolecules	1.628899564
	Mol927	31231105	O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1	emolecules	1.673020907
	Mol928	31837160	CN(C)C(=O)c1ccc(NC(=O)c2cccc(F)c2)cc1	emolecules	1.666985718
	Mol929	49972816	Cc1cccc(NC(=O)CN(C)c2ncccc2F)n1	emolecules	1.566201719
	Mol930	2059266	CCN(CC)C(=O)c1ccc(NC(C)=O)cc1	emolecules	1.539076099
	Mol931	299994993	C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3	emolecules	1.50758604
	Mol932	MCULE-8889700922	Cc1ccc(C)c(S(=O)(=O)N2CCCN(CCn3cccn3)CC2)c1	mcule	1.483872454
	Mol933	44598735	CCOCC(=O)N1CCC2(CCc3ccccc3O2)CC1	emolecules	1.533263517
	Mol934	44598747	CCNC(=O)N1CCC2(CCc3ccccc3O2)CC1	emolecules	1.824321125
	Mol935	29703166	CCOc1ccc(Nc2nc(-c3c(C)nc4ccccn34)cs2)cc1	emolecules	1.653115993
	Mol936	50132153	CCc1ccc(S(=O)(=O)NCc2ccnc(N3CCCC3)n2)cc1	emolecules	1.830396176
	Mol937	33312531	Cc1noc(C2CCN(C(=O)C3(c4cccc(F)c4)CCC3)CC2)n1	emolecules	1.882524538
	Mol938	73014318	Fc1ccc(NCc2cccc(OCCN3CCOCC3)c2)nc1	emolecules	1.598024072
	Mol939	2873705	Cc1ccccc1-n1nc(C(C)(C)C)cc1N	emolecules	1.651374944
	Mol940	139887	COc1cccc(CN2CCC(Cc3ccc(-c4cccnc4)cc3)(C(N)=O)CC2)c1	emolecules	1.848804701
	Mol941	53777805	Cc1cccn(Cc2cccnc2)c1=O	emolecules	1.672097858
	Mol942	25014865	c1nc(NC2CCN(C3CC3)CC2)c2sccc2n1	emolecules	1.749890841
	Mol943	33317735	Cc1cnn(CC2CC2)c1NC(=O)/C=C/c1ccccc1	emolecules	1.514547753
	Mol944	27419746	O=C(NCc1nncn1-c1ccccc1)C1CCCC1	emolecules	1.636086515
	Mol945	48309286	Cc1nccn1CCCN1C(=O)SC(C)(C)C1=O	emolecules	1.465828815
	Mol946	23827295	Cc1ccc(-c2ccccc2-c2nc3c(cnn3C3CCN(C)CC3)[nH]2)o1	emolecules	1.606918526
	Mol947	46078321	Cc1ccc(C)c2c(O)cc(CN3CC(c4ccccn4)C3)nc12	emolecules	1.765817515
	Mol948	42964650	COCc1nc(-c2cc(F)ccc2F)c(C)s1	emolecules	0.556302501
	Mol949	16780289	Cn1ncc2c(Oc3cccc(C(C)(C)C)c3)ncnc21	emolecules	0.591064607
	Mol950	29911643	COc1ccc(-c2noc([C@@H]3CCCN3Cc3cccnc3)n2)cn1	emolecules	1.418301291
	Mol951	43413534	N#Cc1ccccc1Cn1nnc(-c2ccccc2)n1	emolecules	1.058805487
	Mol952	42961556	Cc1cccn(Cc2ccccc2F)c1=O	emolecules	1.450249108
	Mol953	49961912	N#CCCN(C(=O)c1sccc1C#N)C12CC3CC(CC(C3)C1)C2	emolecules	0.892094603
	Mol954	42956770	CN(Cc1ccccn1)c1nc2ccccc2o1	emolecules	1.577951128
	Mol955	37112493	O=C(NCC#CCN1CCc2ccccc2C1)NCc1ccc(F)cc1	emolecules	1.524655712
	Mol956	23728018	Cc1ccc(C(=O)NCC#Cc2ccccc2)cn1	emolecules	1.647969458
	Mol957	291159	COc1ccc(CNc2c(-c3ccc(OC)c(OC)c3)nc3cnccn23)cc1	emolecules	1.670802284
	Mol958	49320295	Cc1cc(C)nc(NC(=O)N(C)C2CCC2)c1	emolecules	1.615213335
	Mol959	49932658	CCCCN(C)C(=O)Nc1cc(C)ccn1	emolecules	1.396548038
	Mol960	49955252	Cn1cncc1CCNC(=O)[C@H]1CC1(C)C	emolecules	1.459693976
	Mol961	30697446	CC(C)(C)C(=O)N1CCC(NS(C)(=O)=O)CC1	emolecules	1.754730469
	Mol962	30448845	CC1(C)Cc2cc(CN3CCC4(CC3)NC(=O)N(Cc3ccccc3)C4=O)ccc2O1	emolecules	1.560504415
	Mol963	30666181	Cc1oc(C)c(C(=O)N(C)Cc2ccccc2N2CCOCC2)c1C	emolecules	1.790636962
	Mol964	36464307	c1ccc(CCc2n[nH]c(-c3cccc4cnccc34)n2)cc1	emolecules	1.62024019
	Mol965	351738	COc1cc2cc(N)c(C3CCN(C(=O)C(C)(C)C)CC3)nc2cc1OC	emolecules	1.72427587
	Mol966	36791100	Nc1nncc(-c2ccccc2OC(F)F)n1	emolecules	1.590061231
	Mol967	48312888	Cc1cccc(C(=O)N(C)CCc2cnccn2)c1	emolecules	1.48258777
	Mol968	31878740	O=C(C1CCCN(Cc2cc3c(cc2O)OCO3)C1)N1CCOCC1	emolecules	1.746244872
	Mol969	29577392	O=C(NCc1ncc(-c2ccccc2)o1)C1CCCCC1	emolecules	1.880298991
	Mol970	11812085	CC1CCN(CC(=O)Nc2nc(-c3c[nH]c4ccccc34)cs2)CC1	emolecules	0.715167358
	Mol971	35709702	CNC(=O)Cn1ccc2cc(OC)ccc21	emolecules	1.600646236
	Mol972	29658437	C#CCNC(=O)c1cc(C(C)C)nn1CC	emolecules	1.454082271
	Mol973	29658635	CCOC(=O)N1CCN(C(=O)Nc2cccc3c2CCCC3)CC1	emolecules	1.712902125
	Mol974	6180154	Cc1cccc2sc(NC(=O)C(C)(C)C)nc12	emolecules	1.354684554
	Mol975	24093551	Cc1cccc(NC(=O)c2ccccc2-c2ccccc2)n1	emolecules	1.520221436
	Mol976	36342874	Cc1nc(N2CCc3c(ncn3C)C2)c2c(C)c(C)sc2n1	emolecules	1.676967814
	Mol977	13458787	Cc1sc(-c2ccccn2)nc1-c1ccc(NC(=O)C(C)C)cc1	emolecules	0.149219113
	Mol978	36284654	Cc1c(C(=O)NC2CCN(CC3CCCCC3)CC2)cnn1C	emolecules	1.689663965
	Mol979	37022061	COc1cc(F)c(NCC(=O)Nc2ccc(C)cc2)cc1OC	emolecules	1.678062905
	Mol980	3572643	CC(=O)N1CCC(C(=O)Nc2nccs2)(c2ccccc2)CC1	emolecules	1.794278866
	Mol981	32009324	O=C(NC[C@H]1CCN(c2ccccc2)C1)N1CCc2sccc2C1	emolecules	1.226599905
	Mol982	32378112	O=C(NCC1=CCCN(Cc2cc(F)ccc2Cl)C1)c1ccco1	emolecules	1.5774918
	Mol983	48763678	c1ccc(Cc2nnc(NC3CCOCC3)s2)cc1	emolecules	1.530967682
	Mol984	29618437	Cc1ccc(CCNC(=O)c2ccncc2)o1	emolecules	1.466422722
	Mol985	72973086	CC(C)(O)CNc1ncc(-c2ccnc(Nc3ccnc(Cl)c3)n2)c(CC2CC2)n1	emolecules	1.341236623
	Mol986	30190454	NC(=O)C1CCN(C(=O)CCc2ccc(Cl)cc2)CC1	emolecules	1.678973376
	Mol987	36261251	O=C(CCc1cc2ccccc2o1)N1CCN(c2cnccn2)CC1	emolecules	1.744684063
	Mol988	195031	COc1cccc(N(C)CCC(=O)N2CCC(c3ccc(-c4ccc(N)nc4)cn3)CC2)c1	emolecules	1.672282625
	Mol989	48779690	CC1(C)COCCN1Cc1cnn(-c2ccccc2)n1	emolecules	1.168497484
	Mol990	32146431	CN(CC(=O)Nc1ccncc1)C1CCCC1	emolecules	1.610553705
	Mol991	31911519	CCn1cc(NC(=O)c2ccccc2C)cn1	emolecules	1.507451061
	Mol992	48259551	CC(C)[C@H](Nc1ncc(Cl)cn1)C(=O)N1CCCC1	emolecules	1.559068334
	Mol993	24070010	Cc1sc2nc(CN3CCOCC3)nc(N3CCN(c4ccncc4)CC3)c2c1C	emolecules	1.884058647
	Mol994	31871793	COc1ccccc1-c1nn(-c2ccccc2)cc1CO	emolecules	1.295127085
	Mol995	46620326	CCc1nc(CN2C(=O)COc3ccc(F)cc32)cs1	emolecules	1.320354033
	Mol996	49156244	CCCCn1nc(-c2ccc(C)o2)nc1CNC	emolecules	1.467015818
	Mol997	171697218	CC(=O)NCCCOc1ccc(CN2C[C@H](O)[C@@H](Oc3cccc(C)c3)C2)cc1	emolecules	1.652052848
	Mol998	31409108	NCc1cccnc1OCc1ccccc1	emolecules	1.406369835
	Mol999	49155578	Fc1ccc(-n2nc(C3CCOCC3)nc2-c2cn[nH]c2)c(F)c1	emolecules	1.412964272
	Mol1000	32048916	CC(C)(C)c1nc(Cn2nnc3ccccc3c2=O)no1	emolecules	1.5402043
	Mol1001	24069164	O=C(CN1CCOC(c2ccc(F)cc2)C1)Nc1ccccc1OC(F)F	emolecules	1.36361198
	Mol1002	15283106	COc1ccc(NC(=O)C(C)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1	emolecules	1.27989498
	Mol1003	14097435	Cc1ccc(C(=O)N(C)C)cc1NS(C)(=O)=O	emolecules	1.701395269
	Mol1004	267729	CS(=O)(=O)N1CC(c2n[nH]c3ncccc23)C1	emolecules	1.522574633
	Mol1005	30438633	CN1C(=O)COc2ccc(NC(=O)CCN3C(=O)COc4ccc(Cl)cc43)cc21	emolecules	0.176091259
	Mol1006	537527	N=C(N)N/N=C/c1c(Cl)cccc1Cl	emolecules	1.701481636
	Mol1007	1456984	CCOC(=O)Cc1c(C)[nH]c2c(-c3ccccc3)cnn2c1=O	emolecules	1.173768823
	Mol1008	50897890	Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2Cc1cn[nH]c1	emolecules	0.509202522
	Mol1009	71010653	O=C1N=C2C=CC=CN2C12Cc1ccccc1C2	emolecules	1.572871602
	Mol1010	222599	c1cc2cc[nH]c2c(CC2CN(C3CCCC3)C2)n1	emolecules	1.268811904
	Mol1011	33362309	COc1ccc(-c2csc3ncnc(Oc4ccc(C)nc4)c23)cc1	emolecules	0.892651034
	Mol1012	43272847	Cc1n[nH]c(C)c1Cc1ccc(NCCC(C)C)cc1	emolecules	1.167612673
	Mol1013	LN01342435	N[C@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1ccc2nccnc2c1	labnetworkBB	1.60498163
	Mol1014	306388	O=C1Oc2nc3cc4c(cc3cc2CN1CCN1CCOCC1)OCCO4	emolecules	1.905903766
	Mol1015	235805596	CC(C)(C)c1ccc(=O)n(CC2CN(CC3(O)CCCC3)C2)n1	emolecules	1.660391098
	Mol1016	205724941	O=c1ccc(C2CC2)nn1CC1CN(CC2(O)CCCC2)C1	emolecules	1.720903171
	Mol1017	31323694	Cc1nnc(NCc2cccnc2)c2ccccc12	emolecules	1.476106717
	Mol1018	31405077	Cc1c(C)n(Cc2ccccc2)c2ncnc(N)c12	emolecules	1.634678752
	Mol1019	32494828	CCCCc1c(C)[nH]c2nc(N(Cc3cccs3)C(C)=O)nn2c1=O	emolecules	1.591064607
	Mol1020	53882277	O=c1c2c(nc3ccccn13)CCN(S(=O)(=O)C1CCCCC1)C2	emolecules	1.521661015
	Mol1021	11850006	CN1CCC(NC(=O)COc2ccc(C#N)cc2)CC1	emolecules	1.546295835
	Mol1022	429276	CC(C)c1nc(O)c2nnn(C[C@@H]3CCCN(C(=O)C(C)(C)C)C3)c2n1	emolecules	1.64246452
	Mol1023	37009919	O=C(NC1CCN(c2ccc(OC(F)(F)F)cc2)CC1)N1CCC1	emolecules	1.755798657
	Mol1024	49995595	CNC(=O)c1cccc(Cn2nnc(-c3ccccc3Cl)n2)c1	emolecules	1.360404055
	Mol1025	49297145	CN(C(=O)c1cncc(F)c1)c1cccc2ncccc12	emolecules	1.790777601
	Mol1026	44551324	Cc1ccc(NS(C)(=O)=O)c(C(=O)N(C)c2ccc3ccccc3c2)c1	emolecules	1.735439203
	Mol1027	2908077	COc1ccc(-c2cn3c4ccccc4nc3n2CCO)cc1	emolecules	1.672282625
	Mol1028	31878068	Cc1ccc(C(=O)NCCc2csc(C)n2)cn1	emolecules	1.606381365
	Mol1029	2258851	O=C(NCCc1ccccc1)c1cnccn1	emolecules	1.771293443
	Mol1030	49933864	CN(C)C(=O)OCCN1CCC(c2c[nH]c3ncccc23)CC1	emolecules	1.698535493
	Mol1031	31921006	CN(Cc1ccc(Br)o1)C(=O)CN1CCCC1=O	emolecules	1.845284126
	Mol1032	157255	Cc1nc(CC2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc(NC2CCCC2)n1	emolecules	1.781539969
	Mol1033	25726403	N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(Cc4cccs4)C2)C3)c1	emolecules	1.689308859
	Mol1034	32021126	CN(Cc1ccccc1N1CCCC1)C(=O)c1cccc(Cn2ccnc2)c1	emolecules	1.789580712
	Mol1035	32434890	Cc1cnc(NCc2ccccc2-n2ccnc2)nc1N(C)C	emolecules	1.717836867
	Mol1036	49670792	COc1ccc2ccccc2c1CNC(=O)c1cnc(C2CC2)nc1	emolecules	0.709269961
	Mol1037	25724621	CSc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccncc3)C2)cc1	emolecules	1.574031268
	Mol1038	24873612	COc1ccc(-c2ccc(CN(CCN3CCOCC3)Cc3cccnc3)cc2)cc1	emolecules	1.800442121
	Mol1039	24883050	COc1ccc(C2(NCc3cccc4ncccc34)CC2)cc1	emolecules	1.744449457
	Mol1040	MCULE-6903077184	CC(=O)c1ccc(OCCCCN2CCCC2)cc1	mcule	1.559667278
	Mol1041	35717800	O=C(O)c1cc(/C=C/c2csnn2)nc2ccccc12	emolecules	1.195899652
	Mol1042	32018130	CSCc1csc(NC(C)=O)n1	emolecules	1.444981112
	Mol1043	29596013	CN(C)c1cc(CNc2ccc(C#N)cn2)ccn1	emolecules	1.662568967
	Mol1044	36933237	CC(C)(C)n1ncc(C(=O)N2CCCn3ncnc32)c1C(F)(F)F	emolecules	1.664453929
	Mol1045	48213727	c1cnc(-n2cccn2)c(CNC2CCCC2)c1	emolecules	1.4827307
	Mol1046	48257421	CCc1nnc(Oc2cccnc2)c(C#N)c1CC	emolecules	1.484869033
	Mol1047	3333585	O=C(CSc1nnc(-c2cccs2)[nH]1)N1CCCCCC1	emolecules	1.441066407
	Mol1048	46223555	Cc1nc(N(C)C)nc(C)c1NC(=O)C1CCCCC1	emolecules	1.693199145
	Mol1049	30492996	COc1ccccc1-c1nnc([C@H]2CCN(Cc3ccccc3C)C2)o1	emolecules	1.568788212
	Mol1050	29912627	Cc1ccc2oc([C@H]3CCN(Cc4cccs4)C3)nc2c1	emolecules	1.419955748
	Mol1051	36464053	CCc1cnc(C)nc1-c1ccc(-c2ccn[nH]2)cc1	emolecules	1.316808752
	Mol1052	35690264	O=C(Nc1ccc(N2CCOCC2)nc1)N1CCc2sccc2C1	emolecules	1.410777233
	Mol1053	53927369	Cc1cn(CCN2CCN(c3ccccc3-c3cc(C#N)cc(C(=O)NCCCN4CCCC4)c3)CC2)c2ccccc12	emolecules	1.501059262
	Mol1054	45475529	CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CS(=O)(=O)O	emolecules	1.683047038
	Mol1055	50428674	CC(C)(C)C[C@@H]1COCc2nc(OCc3ccccn3)cc(=O)n21	emolecules	1.7930916
	Mol1056	Z344039182	O=C(c1ccc(F)c(F)c1)N1CCN(C(=O)c2nc(Cl)ccc2Cl)CC1	enamineHTS	1.790144365
	Mol1057	35684677	COc1ccc(F)cc1CN1CCC(n2c(=O)[nH]c3ccccc32)CC1	emolecules	1.779596491
	Mol1058	42653736	O=c1[nH]c2ccccc2n1C1CCN(CCOc2ccccc2)CC1	emolecules	1.675778342
	Mol1059	43241548	CC(=O)Nc1cc(CCC2CCNCC2)ccn1	emolecules	1.707399831
	Mol1060	29780390	CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1	emolecules	1.8409212
	Mol1061	49832746	O=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCOCC2)ncn1	emolecules	1.487138375
	Mol1062	294504	CC(C)(C)NC(=O)Cn1nc(C(c2ccccc2)c2ccccc2)oc1=O	emolecules	0.779596491
	Mol1063	5536034	Cc1ccccc1CSc1ccc(-c2ccccn2)nn1	emolecules	0.243038049
	Mol1064	316806315	CC(C)c1noc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)n1	emolecules	1.72427587
	Mol1065	25764007	O=C(c1ccccc1)N1CCN2C(=O)N(Cc3ccccc3)C(=O)[C@H]2C1	emolecules	1.794488047
	Mol1066	49968164	CCc1cc(N(C)Cc2ccc(N)nc2)nc(C)n1	emolecules	1.562887381
	Mol1067	41560058	CCC1(O)CN(c2ncccc2C#N)C1	emolecules	1.356025857
	Mol1068	11015786	Cc1ccc(C(=O)O)cc1NS(=O)(=O)c1csc(C(=O)Nc2ccccc2)c1	emolecules	1.788804493
	Mol1069	171753626	O=C1CC[C@H](O)[C@@H](c2cccc(Cl)c2)N1Cc1ccccc1	emolecules	2.07371835
	Mol1070	1119882	CC(C)(C)C(=O)Nc1nnc(Cc2ccccc2)s1	emolecules	1.546295835
	Mol1071	5662916	CC(C)(CO)NCCCCn1c2ccccc2c2ccccc21	emolecules	1.501880494
	Mol1072	235805590	Cn1c(=O)n(C2CCCC2)c(=O)c2c(F)cccc21	emolecules	1.41447195
	Mol1073	32069322	Cc1noc2ncc(C(=O)Nc3nc(C4CC4)cs3)cc12	emolecules	1.06069784
	Mol1074	35747521	Cc1noc(C)c1CS(=O)(=O)Cc1cccc2c1OCCO2	emolecules	1.726727209
	Mol1075	31841658	Cc1ccc(CNC(=O)c2cccnc2)n1C	emolecules	1.608526034
	Mol1076	31327400	CN1CCc2nc(NC(=O)c3cncn3-c3ccccc3)sc2C1	emolecules	1.63748973
	Mol1077	13159362	Cc1ccc2cccc(OCC(=O)N(C)c3ccccc3)c2n1	emolecules	1.740125737
	Mol1078	49154015	C=CCn1cnc2c(Cl)cc(-c3ccc(C(=O)NC4CC4)o3)cc21	emolecules	1.520745472
	Mol1079	316140284	CCN1C(=O)CC[C@H](C(=O)N2CCc3cc(F)cc(C)c3C2)[C@H]1c1ccncc1	emolecules	1.846646329
	Mol1080	177285116	FC(F)(F)COc1ccc(CN2CCc3c(cnn3-c3ccccc3)C2)nn1	emolecules	1.716670976
	Mol1081	2289263	COc1ccccc1CC(=O)NC1CCN(C)CC1	emolecules	1.635282638
	Mol1082	32090192	CC(=O)N(c1ccc(C)cc1)c1nc(Cn2ccnc2)cs1	emolecules	1.639984248
	Mol1083	60174406	Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2	emolecules	1.560862695
	Mol1084	16298385	Fc1ccccc1CNc1nc(-c2ccccc2)no1	emolecules	0.545307116
	Mol1085	36682965	CC(=O)NC1(C(=O)N2CCCN(c3cccnn3)CC2)CCCCC1	emolecules	1.683587318
	Mol1086	35754387	CNC(=O)c1cccc(Oc2ncnc3c2CN(C)CC3)c1	emolecules	1.670987603
	Mol1087	Z1240794986	C#CCN1CCC[C@H]1C(=O)Nc1cnn(-c2ncccn2)c1	enamineHTS	1.653983907
	Mol1088	300481204	N#Cc1ccccc1N1CCC(N)CC1	emolecules	1.738225448
	Mol1089	31416879	N#Cc1ccc(Cn2cncn2)c(F)c1	emolecules	1.42373725
	Mol1090	Z86139961	Fc1cccc(Cl)c1CNCCc1c[nH]c2ccccc12	enamineHTS	1.683767261
	Mol1091	48321050	CN(C)S(=O)(=O)Nc1ccc(-n2ncc3ccccc32)cc1	emolecules	1.589837943
	Mol1092	44447553	Cn1cnnc1CCn1ccnc1-c1cc2ccccc2s1	emolecules	1.517855419
	Mol1093	178528031	CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cccc(C#N)c3)C3CCN(CCC4CCCC4)CC3)cc21	emolecules	0.267171728
	Mol1094	24065064	Cc1ccc(C(=O)Nc2cccc(C(=O)N(C)C)c2)cn1	emolecules	1.656002321
	Mol1095	31247054	CC(C)c1noc(-c2ccc(N(C)Cc3cccnc3)nc2)n1	emolecules	1.563006187
	Mol1096	53815847	COc1ccc(-c2nc(CN3CCC[C@H](O)C3)no2)cc1	emolecules	1.566201719
	Mol1097	29627941	CCc1nc(NC(=O)c2ccccc2F)sc1C	emolecules	1.361916619
	Mol1098	15270501	Cc1ccc(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1	emolecules	1.112269768
	Mol1099	15276004	O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1cccc(F)c1	emolecules	1.484299839
	Mol1100	43248547	O=C(O)c1ccccc1-c1ccc(CN2CCCCC2)cc1	emolecules	1.963410016
	Mol1101	29683420	CN1CC(=O)N(CCCC(=O)Nc2cccc(C#Cc3cccs3)c2)C1=O	emolecules	1.635483747
	Mol1102	27352131	O=C(CCc1ccco1)Nc1ccccc1OC(F)F	emolecules	1.649626887
	Mol1103	33313717	Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c(-c2cccnc2)n1	emolecules	1.750122527
	Mol1104	24472719	Cc1noc(C)c1CCC(=O)Nc1cccnc1	emolecules	1.745933158
	Mol1105	48340662	CCCN1CCCN(c2ncccc2C#N)CC1	emolecules	1.445136969
	Mol1106	11844078	CSCc1c(C(=O)NC(C)C)oc2ccccc12	emolecules	1.445604203
	Mol1107	32157229	Fc1ccc(F)c2c(NCc3ccc(N4CCOCC4)nc3)ccnc12	emolecules	1.645225712
	Mol1108	MCULE-1169396424	CCOc1ccccc1CNCCc1c[nH]c2ccccc12	mcule	1.597804842
	Mol1109	1536855	COc1cc(CNCCN2CCOCC2)cc(Cl)c1OCc1ccccc1	emolecules	1.728434951
	Mol1110	48277570	COc1ccncc1NCc1ccc2c(c1)OCCO2	emolecules	1.492620722
	Mol1111	106929051	O=c1c2cccn2c2ccccc2n1CCCN1CCC(c2ccc(Cl)cc2)CC1	emolecules	1.2955671
	Mol1112	48791655	Cn1cc(CCNC(=O)N2CCCc3c(F)cccc32)cn1	emolecules	1.62838893
	Mol1113	44440551	Cc1ccc(-n2ccnc2-c2ccoc2)c2cccnc12	emolecules	1.297979244
	Mol1114	44591290	O=C(c1cnc(-c2ccccc2)s1)N1CCOC2(CCCC2)C1	emolecules	1.591064607
	Mol1115	300042043	Clc1ccccc1CNCc1ccc2c(c1)OCCO2	emolecules	1.389520466
	Mol1116	20689377	Cc1cccc(-c2nc(CN(Cc3cnn(C)c3)C(C)C)c(C)o2)c1	emolecules	1.331427297
	Mol1117	2890746	O=C(Cc1ccc2ccccc2c1)NCCc1nc2ccccc2[nH]1	emolecules	1.464638559
	Mol1118	193725	COc1ccc(NC(=O)CN2CCC(c3cc(-c4cnc(N)nc4)cc(C)n3)CC2)cc1	emolecules	1.628286731
	Mol1119	30656579	Cc1ccc(C(=O)Nc2ccccc2C(C)(C)C)cn1	emolecules	1.50501424
	Mol1120	36951097	c1ccc(-c2nsc(N3CCCN(c4nccs4)CC3)n2)cc1	emolecules	1.471438407
	Mol1121	202901	Cc1nc(N)c2c(C(F)(F)F)cc(C3CCN(C(=O)Cc4ccc(F)cc4)CC3)nc2n1	emolecules	1.775537635
	Mol1122	44398457	CCCC(=O)Nc1cnc(N2CCN(C)CC2)nc1	emolecules	1.547774705
	Mol1123	3566194	Cc1nc2cc(NC(=O)CCc3c(C)noc3C)ccc2o1	emolecules	1.592509848
	Mol1124	29683998	CN(CC(=O)N(C)C)Cc1cc(C#N)ccc1F	emolecules	1.548389418
	Mol1125	31357352	O=C(CCc1ccc2c(c1)OCO2)Nc1cccc2cnccc12	emolecules	1.650501795
	Mol1126	44416320	O[C@@H]1CO[C@H]2C[C@@H]1Nc1c(Cc3ccccc3)cccc12	emolecules	1.476541809
	Mol1127	1553046	Cc1cc(C)c(S(=O)(=O)Nc2ccc(N(C)C)cc2)c(C)c1-n1cnnn1	emolecules	0.436162647
	Mol1128	55623512	Cc1cc(F)ccc1CC(=O)N[C@@H]1CCOC[C@H]1OCCO	emolecules	1.679064318
	Mol1129	53873925	COc1ccc(CCC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1	emolecules	1.921009802
	Mol1130	1556709	Cc1ccc(-n2c(S)nnc2-c2ccc(O)cc2)c(C)c1	emolecules	1.461348434
	Mol1131	48314264	Cc1nccn1-c1cncc(N2CCN(CC3CCCC3)C(=O)C2)n1	emolecules	1.696356389
	Mol1132	LN00201761	N#Cc1c(O)nc2scc(-c3ccc(-c4ccccc4O)cc3)c2c1O	labnetworkBB	1.769377326
	Mol1133	36906076	O=C1CN(C(=O)c2ccc(F)cc2)CCN1	emolecules	1.672190251
	Mol1134	3347103	CN(CC(=O)NC1(C#N)CCCC1)c1ccccc1	emolecules	1.667639706
	Mol1135	195351220	CCOc1ccc(CC(=O)NCCn2cccnc2=O)cc1	emolecules	1.835817354
	Mol1136	231820085	Cc1ccc(C)c(S(=O)(=O)N2CCCN(C3CCC3)CC2)c1	emolecules	1.762453482
	Mol1137	315631672	COc1c(N)ncnc1N1CCCC(C)(C)CC1	emolecules	1.583878599
	Mol1138	1284117	COc1ccc(-c2nnc(-c3ccccc3)o2)cc1OC	emolecules	0.63748973
	Mol1139	267985	Cc1nccc(C2(C)CCN(CC(N)=O)CC2)n1	emolecules	1.77633791
	Mol1140	31835712	Cc1cc2ncn(CC(=O)NC(C)(C)C)c2cc1C	emolecules	1.592176757
	Mol1141	48276932	O=C1CCCN1c1ccc(NCc2ccccn2)nc1	emolecules	1.735279448
	Mol1142	43674916	Cc1csc(N2CCN(Cc3ccc(OCC(F)(F)F)nc3)CC2)n1	emolecules	1.491781776
	Mol1143	25616683	CNc1nc(-c2cc(OC)cc(OC)c2)ncc1F	emolecules	1.408748606
	Mol1144	25428520	COc1ccccc1-c1nc(C(=O)O)cs1	emolecules	1.737192643
	Mol1145	48339892	Cc1ccc(CC(=O)Nc2nc(C)no2)cn1	emolecules	1.631545228
	Mol1146	33339849	CCCn1c(=O)n(Cc2ccc(C#N)cc2F)c2ccccc21	emolecules	1.168497484
	Mol1147	44699501	OCCCCCn1cc(-c2ccccc2-c2ccco2)nn1	emolecules	1.04453976
	Mol1148	32636348	Cc1ccc(C2=NC3(CCN(Cc4ccc(F)cc4)CC3)NC2=O)cc1	emolecules	1.104487111
	Mol1149	18813553	O=C(NCc1ccccn1)c1ccc(F)cc1Cl	emolecules	1.593286067
	Mol1150	31708035	Nc1ccc(CC(=O)Nc2ccccc2F)cc1	emolecules	1.732071941
	Mol1151	31847933	COc1ccc(CN(C)C(=O)Nc2ccccc2)cc1F	emolecules	1.66133934
	Mol1152	36890321	Cc1ccc(-n2cc(C(=O)NCCN(C)C)nn2)cc1C	emolecules	1.453624074
	Mol1153	36889463	CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)NCCN(C)C)ccn3n2)cc1	emolecules	1.746089043
	Mol1154	1360373	CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(CC)CC)c1ccccc1CC2	emolecules	1.9364132
	Mol1155	31231103	COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O	emolecules	1.863857962
	Mol1156	36268414	Cc1nccc(-c2cccc(NCc3cc(C)on3)c2)n1	emolecules	1.668385917
	Mol1157	15267772	O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccccc1Cl	emolecules	1.041392685
	Mol1158	15267776	Cc1ccc(C)c(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1	emolecules	1.077367905
	Mol1159	44855101	C/C=C/CC(=O)N1CCC(c2cc(Cc3ccccc3)n[nH]2)CC1	emolecules	1.38219721
	Mol1160	30451421	O=C(NC1=NS(=O)(=O)c2ccccc21)c1cc(-c2ccc(F)cc2)no1	emolecules	1.501880494
	Mol1161	31856310	Cc1cc(CN2CCN(c3ncccn3)CC2)on1	emolecules	1.564547712
	Mol1162	36686539	CCc1nnc2n1CCN(C(=O)c1ccccc1Oc1cccnc1)C2	emolecules	1.637289548
	Mol1163	208359	CNC(=O)c1cc(C2CCN(C)CC2)ncn1	emolecules	1.511883361
	Mol1164	35754541	CN1CCc2ncnc(N3CCCN(c4nccs4)CC3)c2C1	emolecules	1.635986112
	Mol1165	35741943	Cc1cc(N(C)C)nc(N(C)Cc2csc(C)n2)n1	emolecules	1.675319983
	Mol1166	36918888	Cc1cccc(N2CCN(C(=O)c3cncnc3C(C)C)CC2)c1	emolecules	1.868526887
	Mol1167	48242285	CCc1cnc(CN2C(=O)NC3(CCC3)C2=O)o1	emolecules	1.510142699
	Mol1168	36695013	Cc1cnn(C2CN(CC3(O)CCCCC3)C2)c1	emolecules	1.5132176
	Mol1169	43657166	CC1(C)CCN(C(=O)NCCOc2cccnc2)C1	emolecules	1.599446376
	Mol1170	36647960	CN(Cc1cscn1)c1nc2c(cc1C#N)CCC2	emolecules	1.526339277
	Mol1171	30020148	N#CCSCC(=O)NC1CCCCCC1	emolecules	1.651181062
	Mol1172	48840184	Cc1cc(CNc2cc(C(=O)N(C)C)ccn2)sc1Br	emolecules	1.674861141
	Mol1173	49943582	CCC(Nc1cnn(C)c1)c1ccc2c(c1)OCCO2	emolecules	1.57634135
	Mol1174	48303504	CC(C)c1cccc(CN2C(=O)N(C)C3(CCCCC3)C2=O)n1	emolecules	1.544440137
	Mol1175	31592368	Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccn3)ccc21	emolecules	0.691081492
	Mol1176	49299793	Brc1cc2c(cc1Cn1cncn1)OCCCO2	emolecules	1.536432176
	Mol1177	36259510	COCCNc1ncnc2ccsc12	emolecules	1.610127613
	Mol1178	150731	O=C(c1ccccn1)N1CCCC(c2cccc(-c3cccc(Cl)c3)n2)C1	emolecules	1.476396827
	Mol1179	48953611	CN1CCN(c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)cc2)CC1	emolecules	1.005180513
	Mol1180	44508907	Cc1cnn(Cc2nc(Cn3cccn3)no2)c1	emolecules	1.556181847
	Mol1181	2292167	COc1ccccc1CC(=O)Nc1ncc(C)s1	emolecules	0.819543936
	Mol1182	36294663	CCCN(CC)c1ccc(C(=O)N2CCCN(C(C)=O)CC2)cc1	emolecules	1.684845362
	Mol1183	36648519	Cc1c(Cl)cccc1NC(=O)C(C)N1CCCN(c2nccs2)CC1	emolecules	1.683047038
	Mol1184	32043132	Cc1nc(N2CCOc3ccccc3C2)c2cnn(C)c2n1	emolecules	1.631849462
	Mol1185	33314123	COCC(=O)Nc1cccc(-n2cccc2)c1	emolecules	1.706632451
	Mol1186	17400037	CO[C@H]1CC[C@@H](C(=O)c2ccc3nc4c(cc3c2)CCCO4)CC1	emolecules	1.648457594
	Mol1187	329184	Cc1cnc(-c2nc(NCc3ccccn3)ncc2-c2onc(C)c2C)cn1	emolecules	1.771219902
	Mol1188	LN01313047	CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1	labnetworkBB	1.344392274
	Mol1189	49681766	CCNC(=O)c1ccc(-c2cc(C)cc(OC)c2OC)nc1	emolecules	1.541204691
	Mol1190	32230796	Cc1ccc(C)c(OCCN(C)C(=O)c2ccc3c(c2)nnn3C)c1	emolecules	1.465828815
	Mol1191	49322283	CC(C)c1nc(NCc2cccnc2)n(C)n1	emolecules	1.581608366
	Mol1192	411314	COc1ccc(N2CCCN(CC3CCN(C(=O)C4CC4)CC3)CC2)cc1	emolecules	1.775974331
	Mol1193	13484504	CCc1nc2ccccc2n1CC(=O)Nc1ncc(C)s1	emolecules	1.691965103
	Mol1194	104352855	O=C(CSC1CCCC1)NCCn1nc2c(cc1=O)CCCC2	emolecules	1.783832143
	Mol1195	30765753	O=c1ccc(-c2ccc(F)cc2)nn1Cc1ccncc1	emolecules	1.662285516
	Mol1196	29911609	COc1ccc(-c2noc([C@@H]3CCCN3Cc3ccccc3)n2)cn1	emolecules	1.40654018
	Mol1197	45668511	Cc1cc(C)c2c(c1)CCCN2C(=O)c1ccc(-c2nnc(C)o2)cc1	emolecules	1.717670503
	Mol1198	31254852	CCC(=O)N(C)c1ccccc1C(=O)O	emolecules	1.561339941
	Mol1199	44575095	CCc1cnc(CNC(=O)N2CCC(n3cncn3)CC2)s1	emolecules	1.694078462
	Mol1200	48312238	C#CCOc1ccc(C(=O)NN2CCCC2=O)cc1	emolecules	1.402948829
	Mol1201	49152821	COC(=O)c1ccc(NC(=O)N(C)Cc2ccccc2CN2CCCC2)cc1	emolecules	1.610660163
	Mol1202	1373175	Cc1ccccc1N(CC(=O)N(C)C)S(C)(=O)=O	emolecules	1.669595781
	Mol1203	43382809	Cc1ncsc1C(=O)N1C[C@@H]2CCCN(C(=O)c3scnc3C)[C@@H]2C1	emolecules	1.880241776
	Mol1204	876432	COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1	emolecules	1.004321374
	Mol1205	16692987	COc1ccc(C(=O)Nc2ccc3oc(C)nc3c2)c(OC)c1	emolecules	1.188647296
	Mol1206	43251081	O=C(NCC1CC1)c1ccc(-n2ccnc2)nc1	emolecules	1.654946227
	Mol1207	30457837	Fc1cccc(OC2CCN(Cc3nc4ccccc4[nH]3)CC2)c1	emolecules	1.739255803
	Mol1208	43287625	O=C1NCC2(C/C=C/CCOc3ccccc31)CCN(C(=O)c1ccc3[nH]nnc3c1)CC2	emolecules	1.388101202
	Mol1209	35689572	Cc1ccc(CN(C)c2ncnc3c2cnn3C)o1	emolecules	1.612041745
	Mol1210	36910847	O=C(CN1CCC(c2ccccc2)CC1)N1CCNC1=O	emolecules	1.690727544
	Mol1211	MCULE-3550646247	N#CC1(NC(=O)CN2CCOCC2)CCCCCC1	mcule	1.653791187
	Mol1212	36913784	O=C(CCCc1nc2ccccc2[nH]1)N1CCCC1	emolecules	1.553761698
	Mol1213	31611971	C=CCN(Cc1cccnc1)c1nc(C)nc2sccc12	emolecules	1.65829765
	Mol1214	36258440	CN(C)C(C)(C)CNc1ncnc2ccccc12	emolecules	1.59206567
	Mol1215	877450	OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F	emolecules	1.632693441
	Mol1216	30550521	COc1cccc(CN2CCN(C(=O)Cc3ccc(C)cc3)[C@@H](C)C2)c1	emolecules	1.643452676
	Mol1217	43249441	Cc1nc(N(C)C)cc(C2(C)CCNCC2)n1	emolecules	1.653598382
	Mol1218	32176610	O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl	emolecules	1.11058971
	Mol1219	20593051	Cc1ccc(CN(C)C(=O)c2cn(Cc3ccccc3F)nn2)cc1	emolecules	1.056904851
	Mol1220	3477427	Cc1nnc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)s1	emolecules	0.130333768
	Mol1221	48836360	N#CCCN(C(=O)c1cccs1)C12CC3CC(CC(C3)C1)C2	emolecules	0.857332496
	Mol1222	45748880	CON(C)C(=O)Cc1c(C)[nH]c2ccccc12	emolecules	1.724029973
	Mol1223	45491581	Cc1cccc(Oc2ncccc2N)c1C	emolecules	1.656385719
	Mol1224	44588358	CC(C)c1cnc(COc2ccc(Br)nc2)o1	emolecules	1.61992771
	Mol1225	44811839	CCN1CCC(n2cc(CNc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)nn2)CC1	emolecules	0.644438589
	Mol1226	35721780	CN1CCCN(C(=O)NCCOc2ccc3c(c2)OCO3)CC1	emolecules	1.844849801
	Mol1227	29590164	N#Cc1ccc(CCC(=O)Nc2ccncc2)cc1	emolecules	1.579097327
	Mol1228	17660388	Cn1c(=O)c2c(nc3n2CCN3Cc2c(F)cccc2Cl)n(C)c1=O	emolecules	0.713490543
	Mol1229	11833271	C#CCNC(=O)Cc1coc2cc(OC)ccc12	emolecules	1.751587005
	Mol1230	321036	COc1ccc(CN2CCc3nc(-c4cccnc4)nc(O)c3C2)c(C)c1C	emolecules	0.926342447
	Mol1231	260568164	CN(C)c1nc(N)nc(Sc2ccccc2)n1	emolecules	0.492760389
	Mol1232	3686549	Cc1c(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)oc2c(F)cccc12	emolecules	1.042181595
	Mol1233	24068092	O=C(NCC1CC1)c1cncn1-c1ccc(F)cc1	emolecules	1.717670503
	Mol1234	43212065	CCc1cc(CN(C)c2nccc(-c3ccc(C)nc3C)n2)on1	emolecules	1.561339941
	Mol1235	44426195	Cc1cc(C(=O)NCCC2=CSC3=NCCCN23)c2cccc(C)c2n1	emolecules	1.66407759
	Mol1236	300062043	c1ccc(COc2ccc(CNCC3CCNCC3)cc2)cc1	emolecules	1.401572846
	Mol1237	46622380	CN(C)c1cnn(CCC(C#N)(c2ccccc2)c2ccccc2)c(=O)c1	emolecules	1.346744055
	Mol1238	197589	Nc1nc(-c2ccccc2)nc2nc(C3CCCN(CC(=O)N4CCCC4)C3)ccc12	emolecules	1.836165816
	Mol1239	525100	COc1cc(C(=O)O)c(N)c(OC)c1OC	emolecules	1.73183042
	Mol1240	32131885	CC(C)(C)N1CCCN(C(=O)CNc2ccc(C#N)cc2)CC1	emolecules	1.698709349
	Mol1241	31998416	O=C(NCCc1ccc2c(c1)OCO2)Nc1ccncc1	emolecules	1.667452953
	Mol1242	45903948	COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2nccs2)nc1OC	emolecules	0.993876915
	Mol1243	300764697	Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1	emolecules	1.710963119
	Mol1244	342116	COc1cccc(CN2Cc3ccccc3OC3(CCOCC3)C2)c1	emolecules	1.205745541
	Mol1245	3562110	NC(=O)COc1ncnc2ccccc12	emolecules	1.679881942
	Mol1246	MCULE-5424274650	O[C@@H]1CCCC[C@H]1N1CCC(c2ccccc2)CC1	mcule	1.667452953
	Mol1247	1527366	CN(C)CCN(Cc1ccccc1)Cc1ccccc1O	emolecules	1.622628426
	Mol1248	42859262	Cc1n[nH]c(C)c1CCC(=O)N1CCOCC1	emolecules	1.40790054
	Mol1249	2205552	CN(CCOCCOc1ccccc1-c1ccccc1)Cc1ccccc1.O=C(O)C(=O)O	emolecules	1.461798558
	Mol1250	209889	Cn1nccc1CC1CCN(C2CCCC2)CC1	emolecules	1.41763774
	Mol1251	31609908	C=C(C)COc1cccc(C(=O)NCc2nncn2C2CCCCC2)c1	emolecules	1.429590802
	Mol1252	178526390	Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1	emolecules	1.440279213
	Mol1253	152833	CC(=O)Nc1cnn(CC2CCN(C)CC2)c1	emolecules	1.371067862
	Mol1254	53926144	Cc1cc(=O)n(C)c2cc(N3C(=O)CC[C@H](NS(=O)(=O)CC(C)C)[C@H]3c3ccc(Cl)cc3)ccc12	emolecules	1.64738297
	Mol1255	43663244	CC(=O)Nc1cccc(CN2CCCN(C(C)=O)c3ccccc32)c1	emolecules	1.471585054
	Mol1256	329518	Cc1ccccc1C(=O)N1CCC[C@@H]1Cn1nnn(-c2cccs2)c1=O	emolecules	1.690639012
	Mol1257	11010047	Cc1nc2ccccc2n1Cc1ccc(C(=O)O)cc1	emolecules	1.549493713
	Mol1258	29665944	Cc1cccnc1NC(=O)Cc1coc2c(C)c(C)ccc12	emolecules	1.873262459
	Mol1259	49335777	Cn1cc(CN2CCN(c3ccccc3O)CC2)c(-c2ccncc2)n1	emolecules	1.520876382
	Mol1260	32113613	Cc1cccc(C)c1OCC(=O)N(C)C1(C#N)CCC1	emolecules	1.748730556
	Mol1261	36662114	CS(=O)(=O)Cc1ccn(-c2ccccc2)n1	emolecules	1.507855872
	Mol1262	25831603	CC1=NN(c2ccc(F)cc2)C(=O)/C1=C(/C)Nc1ccc(S(N)(=O)=O)cc1	emolecules	1.452859336
	Mol1263	11841196	CN1CCC(OC(=O)Nc2ccc(Cl)c(Cl)c2)CC1	emolecules	1.941461739
	Mol1264	43571967	CCc1nc(C)c(Cn2ccnc2-c2cnc(N3CCCC3)nc2)s1	emolecules	1.544688022
	Mol1265	43081435	COc1ccc(-c2nc3cc(C)ccc3cc2CN(C)Cc2nccn2C)cc1	emolecules	1.255513713
	Mol1266	11478087	Cc1ccc2c(c1)cc(CNCCc1ccccc1)c1nnnn12	emolecules	1.396722279
	Mol1267	31603444	O=C(CCn1cncn1)N(CC#Cc1ccccc1)C1CCCC1	emolecules	1.351409752
	Mol1268	313512024	C[C@@H](/C=C\C(F)(F)F)Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O	emolecules	1.326335861
	Mol1269	20740589	CC(=O)Nc1ccnn1C1CCN(Cc2ccccc2C#Cc2ccccc2)CC1	emolecules	1.412292509
	Mol1270	36435318	Cc1nnc(-c2ccccc2-c2ccc(O)cc2)s1	emolecules	1.699751032
	Mol1271	46613610	CCc1cnc(NCc2ccc(CN3CCCC3)cc2)nc1	emolecules	1.50242712
	Mol1272	14383848	CCCNC(=O)c1c(C)nn(-c2ccccc2)c1C	emolecules	1.487703863
	Mol1273	Z1373904915	CN1CCN(C(=O)c2cc(Br)cnc2Cl)c2cnccc21	enamineHTS	1.762228284
	Mol1274	18855069	Cc1nc(COc2ccc(F)cc2)sc1C(=O)N1CCC(C)CC1	emolecules	1.675595056
	Mol1275	31912359	CN(C)c1cc(CNC(=O)C2CCOCC2)ccn1	emolecules	1.614897216
	Mol1276	24879320	O=C(NCCN1CCC(O)(c2cccc(F)c2)CC1)c1cccc(F)c1	emolecules	1.728353782
	Mol1277	42966292	COC(=O)c1cc(F)c(C)c(NC(=O)CCCc2ccccn2)c1	emolecules	1.633468456
	Mol1278	33363767	COc1ccc(C)cc1-n1ccc(C(=O)Nc2c3c(nn2C)CCC3)n1	emolecules	1.521138084
	Mol1279	50406372	CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1	emolecules	0.290034611
	Mol1280	157063	NC(=O)c1cnc(NC2CC2)nc1CCNC(=O)C1(c2cccc(F)c2)CCOCC1	emolecules	1.888123307
	Mol1281	11480015	CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)COc2ccc(C(C)C)cc2)CC1	emolecules	0.431363764
	Mol1282	25738287	O[C@@H]1C[C@@H](c2nc(-c3cccnc3)no2)N(CCCc2ccccc2)C1	emolecules	1.658964843
	Mol1283	23808246	Cn1nc(C2CC2)c2[nH]c(-c3cccc(CN4CCOCC4)c3)nc21	emolecules	1.694078462
	Mol1284	25743871	COC(=O)[C@@H]1Cc2ncn(Cc3ccccc3)c2CN1C(C)=O	emolecules	1.507855872
	Mol1285	326092	Fc1cccc(CCNCc2cc(-c3ccccc3)cn3nnnc23)c1	emolecules	1.137037455
	Mol1286	1546088	COc1ccc(OC)c(S(=O)(=O)Nc2cccc(CCc3ccccn3)c2)c1	emolecules	1.599555591
	Mol1287	48439112	O=C(O)c1cccc(N2CCC(Oc3ccc(Cl)cc3)CC2)n1	emolecules	1.652729696
	Mol1288	43132553	c1ccc(C(c2ccccc2)c2noc(Cn3cnc(C4CC4)n3)n2)cc1	emolecules	1.419790586
	Mol1289	44385386	Nc1nc(CN2CCN(c3ccc(F)cc3)CC2)cs1	emolecules	1.755722445
	Mol1290	32029938	COC(=O)Nc1ccc(Oc2nc3ccccc3o2)cc1	emolecules	1.346352974
	Mol1291	36914406	CC1(C)CN(C(=O)c2cncc(Br)c2)CCO1	emolecules	1.920540717
	Mol1292	30571034	CN1CCc2nc(NC(=O)c3ccc(Cl)s3)sc2C1	emolecules	1.688419822
	Mol1293	24024401	O=C(Nn1cnc2ccccc21)c1c2c(nc3ccccc13)CCC2	emolecules	1.75327657
	Mol1294	36981448	Cc1cccc(N(C)C(=O)COC2CCCC2)n1	emolecules	1.775391972
	Mol1295	32020284	Cc1cc(C(=O)Nc2cccc(-c3cnco3)c2)c2c(C)nn(C)c2n1	emolecules	0.941014244
	Mol1296	314274	CCN(CC)CCCNc1ncc(-c2cc(C)no2)c(-c2ccco2)n1	emolecules	1.843544212
	Mol1297	32278068	Clc1ccc(C2(c3ccc(-c4cn[nH]c4)cc3)CCNCC2)cc1	emolecules	1.267171728
	Mol1298	LN01331065	OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1	labnetworkBB	1.136720567
	Mol1299	49350315	Fc1ccc(CNc2nnc(-c3ccc4c(c3)OCO4)o2)cc1	emolecules	0.409933123
	Mol1300	42942540	Cc1oc(C)c(C(=O)NCC#Cc2ccccc2)c1C	emolecules	1.681422156
	Mol1301	184567	CNC(=O)c1sc2ncccc2c1[C@H]1CC[C@H](CNC(=O)CCc2ccccc2)CC1	emolecules	1.790496277
	Mol1302	43427775	Cc1cc(NCc2ccnc(N3CCCC3)c2)c2ccccc2n1	emolecules	1.507451061
	Mol1303	15280962	Cc1ccc(C)c(OCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c1	emolecules	0.527629901
	Mol1304	35705370	Cc1nccc(-c2cccc(NCC(=O)N3CCCCCCC3)c2)n1	emolecules	1.745387121
	Mol1305	32369318	Cc1ccc(-c2cnc(N)cn2)c2cccnc12	emolecules	1.502973059
	Mol1306	11009421	COc1ccc(CNC(=O)c2nnn(-c3ccc(OC)cc3)c2N)cc1	emolecules	1.062205809
	Mol1307	48250662	O=C(NC1CCCCC1)C1CCN(c2ccncc2Cl)CC1	emolecules	1.342422681
	Mol1308	48631332	c1ccc(C2(c3ccccc3)CCCN(Cc3nnc(C4CC4)o3)C2)cc1	emolecules	1.550961752
	Mol1309	43106737	Cc1nn(C)c2ncnc(N(C)Cc3cccc(Cl)c3)c12	emolecules	1.351796307
	Mol1310	48301846	CN(C)C1CN(c2nc(-c3cnccn3)nc3sc4c(c23)CCCC4)C1	emolecules	1.568084331
	Mol1311	43585059	CC(C)c1nc(CCn2ccnc2-c2ccoc2)cs1	emolecules	1.46612587
	Mol1312	29963741	Cc1cc2occ(CC(=O)NC3CCN(C)CC3)c2cc1C(C)C	emolecules	1.536810866
	Mol1313	35731142	CCOC1CCN(C(=O)Cn2c(=O)[nH]c3ccccc32)CC1	emolecules	1.675136504
	Mol1314	30039419	Nc1ccccc1OCCn1ccnc1	emolecules	1.391993072
	Mol1315	36008838	CCCCCCNc1ncnc2[nH]ccc12	emolecules	1.26904571
	Mol1316	46041909	Cc1cc2cc(C(=O)N(Cc3ccc4c(c3)OCO4)C3CC3)ccc2o1	emolecules	1.069668097
	Mol1317	183257	CCOc1ccccc1C(=O)N1CCC(c2nc(-c3ccc(OC)cc3)c(C(N)=O)[nH]2)CC1	emolecules	1.666517981
	Mol1318	25750075	O=C1N[C@@H]2CCN(C(=O)c3ccc(-c4ccccc4)cc3)[C@@H]2C(=O)N1c1ccc(F)cc1	emolecules	1.498310554
	Mol1319	49958096	CC(C)(C)C(=O)N1CCC(CN2CCCC[C@@H]2CO)CC1	emolecules	1.699837726
	Mol1320	313514585	COc1cccc(-n2nc(C(=O)O)cc2-c2ccc(C3CCCCC3)c(Cl)c2)c1	emolecules	1.528273777
	Mol1321	35754411	CCN1CCc2ncnc(N3CCNc4ccccc4C3)c2C1	emolecules	1.716587578
	Mol1322	42949037	Cn1cc(NC(=O)c2cn(Cc3ccccc3)nn2)cn1	emolecules	1.368658712
	Mol1323	300480727	CCc1noc(-c2ccc(CCN)cc2)n1	emolecules	1.644241586
	Mol1324	1541141	O=C(O)CCC(=O)Nc1ccccc1-c1nc2ccccc2[nH]c1=O	emolecules	1.783188691
	Mol1325	36264533	O=C(NCCc1cn2c(n1)CCCC2)c1ccccn1	emolecules	1.677606953
	Mol1326	27425362	Cc1cc(C)n(-c2cccc(NC(=O)c3ccc(F)c(F)c3)c2)n1	emolecules	0.206825876
	Mol1327	31844110	O=C(CN1CCc2ccccc21)N1CCNC1=O	emolecules	1.439332694
	Mol1328	43245209	O=C(O)c1c2ccccc2nn1Cc1ccccc1	emolecules	1.570192561
	Mol1329	315782	Cc1nc2cc(-c3nccn3C)nn2c(NCc2cccnc2)c1C	emolecules	1.746011108
	Mol1330	1536151	COc1cc(OC)c(OC)cc1CNc1ccc(N2CCOCC2)c(C(=O)O)c1	emolecules	1.465680212
	Mol1331	1543632	CCOc1ccc(C(=O)Nc2cc(C(=O)OC)ccc2N2CCN(C(C)=O)CC2)cc1	emolecules	0.382017043
	Mol1332	49971700	Cc1cccc(NCCc2cn3c(n2)CCCC3)n1	emolecules	1.491361694
	Mol1333	49655478	COc1cccc(-c2ccc(C(=O)N(C)Cc3c(C)nn(C(C)C)c3C)o2)c1	emolecules	1.672005445
	Mol1334	42942710	Cc1cc(N(C)C)nc(-n2ccnc2)n1	emolecules	1.454692449
	Mol1335	50131633	CCCC(=O)NCC(=O)Nc1cnc(N2CCN(C)CC2)nc1	emolecules	1.709439574
	Mol1336	1324972	COc1cc2c(cc1NC(C)=O)oc1ccccc12	emolecules	1.536558443
	Mol1337	271693	Cn1cncc1-c1ncccc1C(=O)N1CCCC1	emolecules	1.733839001
	Mol1338	30724831	Cc1noc(C(C)C)c1C(=O)Nc1ccccn1	emolecules	1.765445018
	Mol1339	44466308	Cn1ncnc1COc1nn2c(-c3c(F)cccc3F)nnc2cc1C1CCC1	emolecules	1.617419747
	Mol1340	31854715	CNC(=O)CCc1nc(-c2ccccn2)no1	emolecules	1.702861171
	Mol1341	36922856	O=C(CN1CCCc2ccc(F)cc21)N1CCNC1=O	emolecules	1.654561555
	Mol1342	42942714	Cc1cc(N(C)C)nc(-n2cnc(C#N)n2)n1	emolecules	1.36660971
	Mol1343	45697853	N#CC1(CN2CCc3cc(-c4ccccc4)oc3C2)CC1	emolecules	1.480868924
	Mol1344	2937124	CCOC(=S)SCC(=O)Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1	emolecules	0.338456494
	Mol1345	7689820	Nc1nc(N)c2c(Cl)c(Br)ccc2n1	emolecules	1.391111614
	Mol1346	32434626	c1ccc(Cc2n[nH]c(CSc3ccccc3)n2)cc1	emolecules	1.226084116
	Mol1347	193881	Cc1cc(-c2ccc(N)nc2)cc(C2CCN(C(=O)CCCc3ccc(F)c(C)c3)CC2)n1	emolecules	0.926342447
	Mol1348	29773508	Cc1ccc(-c2ccc(=O)n(Cc3ccncc3)n2)cc1	emolecules	1.629409599
	Mol1349	36790963	Cc1ccnc(Oc2cc(N)ccc2C)c1	emolecules	1.548266545
	Mol1350	11000834	CCOC(=O)c1cc2ccccc2n1CC(=O)c1ccc(F)cc1	emolecules	0.816903839
	Mol1351	206425	Cn1cc(C(=O)N2CCC(c3cc(C(F)(F)F)c4c(n3)CCNC4=O)CC2)ccc1=O	emolecules	1.724603515
	Mol1352	48299012	CC(C)c1ccc2c(c1)[C@H](NC(=O)Cn1ccnn1)CCC2	emolecules	1.099335278
	Mol1353	48638440	Cc1ccccc1COC1CN(C(=O)Cn2c(=O)[nH]c3ccccc32)C1	emolecules	1.654946227
	Mol1354	42946564	COc1cc(CNc2nc3ccccc3nc2C)ccn1	emolecules	1.428458774
	Mol1355	31888771	CCN1CCc2nc(NC(=O)Cc3ccc(Cl)cc3)sc2C1	emolecules	1.668012972
	Mol1356	43211903	Cc1ccc(-c2ccnc(N3C[C@@H](C)NC[C@@H]3C)n2)c(C)n1	emolecules	1.413634997
	Mol1357	32070902	Cn1ccnc1CN(C(=O)c1[nH]c2ccccc2c1Cl)C1CC1	emolecules	1.794348604
	Mol1358	1425831	Clc1ccc(Cc2nc(-c3cccnc3)no2)cc1	emolecules	1.217483944
	Mol1359	24039580	CCC(=O)N(C)CC(=O)Nc1cccc(F)c1	emolecules	1.651084089
	Mol1360	43583679	O=C1CCCc2c1[nH]c1cc(-n3ccnc3-c3ccncc3)ccc21	emolecules	0.814913181
	Mol1361	43657264	O=C(NCCc1csc(N2CCCC2)n1)N1CCSCC1	emolecules	1.720985744
	Mol1362	31274390	Cc1ccccc1-n1cc[nH]c(=O)c1=O	emolecules	1.766635886
	Mol1363	36705292	CCN(CC)C(=O)N1CCCN(C(=O)N(CC)CC)CC1	emolecules	1.686546899
	Mol1364	4752649	c1ccc(-n2ncc3c(-n4ccnc4)ncnc32)cc1	emolecules	0.696356389
	Mol1365	1542910	CCOC(=O)c1ccc(NC(=O)Cn2cnc3ccccc32)cc1	emolecules	1.264817823
	Mol1366	11883158	COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(C)Cc2cccs2)c1C	emolecules	1.608526034
	Mol1367	45665715	CC(=O)N1CCC(CCNc2ccc3ccc(F)cc3n2)CC1	emolecules	1.664547962
	Mol1368	50141257	O=C(CSC1CCCC1)N1CCC(n2ccnn2)CC1	emolecules	1.591732239
	Mol1369	44389972	Cc1ccc(C(=O)NC[C@H]2Cn3ccnc3CO2)cc1	emolecules	1.483301952
	Mol1370	48835672	CC(C)(C)C(=O)N1CCC(CN2C(=O)C(=O)N(C3CCCC3)C2=O)CC1	emolecules	1.824581376
	Mol1371	48780034	CC(=O)N1CCCN(Cc2c(C)nn(C)c2Cl)CC1	emolecules	1.613841822
	Mol1372	209461	NC(=O)CC1CCN(c2ncccn2)CC1	emolecules	1.765072201
	Mol1373	48764146	COc1ccc2nc(C)nc(N3CC(CO)C3)c2c1	emolecules	1.46686762
	Mol1374	29627143	Nc1ccc(C(=O)N2CCOCC2)c(Cl)c1	emolecules	1.581494542
	Mol1375	25646720	O=C(CCc1ccc2c(c1)OCO2)Nc1nc2c(s1)CCC2	emolecules	1.062581984
	Mol1376	165247	Cc1nccc(C2CCN(Cc3ncc[nH]3)CC2)n1	emolecules	1.905364069
	Mol1377	31205261	CCCC(=O)Nc1ccc(C)c2ncccc12	emolecules	1.700703717
	Mol1378	31863944	CC(C)Cn1c(=O)[nH]c(=O)c2c1nc1n2CCCCC1	emolecules	1.797059695
	Mol1379	29676702	O=C1CCCN1C(=O)COc1cccc(-c2nnco2)c1	emolecules	1.739572344
	Mol1380	228285	CCn1nccc1-c1cc(CC2CCNCC2)ncn1	emolecules	1.571359393
	Mol1381	31919176	Cc1ccc(C(=O)N(C)Cc2c(C)noc2C)cn1	emolecules	1.610873
	Mol1382	31356688	O=C(CCn1nnc2ccccc2c1=O)Nc1ccncc1	emolecules	1.329601248
	Mol1383	1123117	O=c1[nH]c2cnccc2n1Cc1ccccc1	emolecules	1.497896743
	Mol1384	37000875	Cc1nn(Cc2cccc(Br)c2)c(C)c1C(=O)O	emolecules	1.710878618
	Mol1385	32423148	Clc1ccc(Cc2nc(-c3ccccc3)n[nH]2)cn1	emolecules	1.302763708
	Mol1386	23809094	CCCn1ncc2[nH]c(C3CCCCC3)nc21	emolecules	1.350829274
	Mol1387	42961472	Cc1ccc(-c2noc(CCC(=O)N3CCCC3(C)C)n2)cc1F	emolecules	1.610873
	Mol1388	24879868	CCC(=O)N1CCCc2cc(C(O)CN3CCN(c4ccc(OC)cc4)CC3)ccc21	emolecules	1.84540814
	Mol1389	2202636	O=C(Nc1nc2ccccc2[nH]1)C1CCCCC1	emolecules	0.388278863
	Mol1390	2258308	O=C(Nc1nc2ccccc2[nH]1)c1ccncc1	emolecules	0.706717782
	Mol1391	19162470	O=C(Cc1ccc2c(c1)OCCO2)NC1CCCCCC1	emolecules	1.624591459
	Mol1392	32144061	CNC(=O)CN1CCCN(C(=O)c2c(C)nn(-c3ccccc3)c2Cl)CC1	emolecules	1.698100546
	Mol1393	1933590	CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1	emolecules	1.713826424
	Mol1394	37817860	CC(C)(C)n1cc(CNc2cccnc2)cn1	emolecules	1.405687787
	Mol1395	31929992	Cc1nccc(-c2cccc(NCC(=O)N(C)c3ccccc3)c2)n1	emolecules	1.582290683
	Mol1396	1249615	Cc1cc(C)n2ncc(C(=O)NC3CCCCC3)c2n1	emolecules	0.693726949
	Mol1397	44447021	Cc1ccc(N2CCN(C(=O)c3c(C)nc4sccn34)CC2=O)cc1	emolecules	1.789510204
	Mol1398	Z57841791	Cn1c(CNC(=O)Cc2ccccc2)nc2ccccc21	enamineHTS	1.650987094
	Mol1399	31875350	Cc1ccnc(NC(=O)CN2CCCC2=O)c1	emolecules	1.741151599
	Mol1400	36440866	CC(=O)N1CCC(Cn2ccnc2-c2cc3ccccc3s2)CC1	emolecules	1.546666025
	Mol1401	46596571	Cc1nc(CN2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CCN3CC2)co1	emolecules	1.683947131
	Mol1402	43112807	CC(C)c1cc(N2CCc3[nH]nc(C4CC4)c3C2)n2nccc2n1	emolecules	1.375663614
	Mol1403	20650033	Fc1ccccc1-c1noc(-c2ccc(NCCc3cnccn3)nc2)n1	emolecules	0.741151599
	Mol1404	32427430	COc1ccccc1OC1CCN(Cc2ccccc2C#N)CC1	emolecules	1.613841822
	Mol1405	31378890	O=C(NCC1(c2ccccc2)CC1)c1cccnc1	emolecules	1.614897216
	Mol1406	19991792	C#CCNC(=O)CCc1c(C)nn(C)c1C	emolecules	1.784831178
	Mol1407	3683577	COc1cc2c(cc1OC)CN(C(=O)C1CCCN(S(=O)(=O)c3cccs3)C1)CC2	emolecules	1.344392274
	Mol1408	16732808	COc1cc2c(cc1OC)CN(C(=O)C1CCCN(C(C)=O)C1)CC2	emolecules	1.740362689
	Mol1409	30696460	COc1cc2c(cc1OC)CN(C(=O)C1CCCN(C(=O)OC(C)(C)C)C1)CC2	emolecules	1.791339704
	Mol1410	30431093	Cn1ncc2c1CCc1sc(NC(=O)c3cccnc3)nc1-2	emolecules	1.034227261
	Mol1411	35733771	COc1ccc2nc(NCc3cnn(C)c3)ccc2c1	emolecules	1.541329578
	Mol1412	27432296	O=C(c1cccc(N2CCNC2=O)c1)N1CCc2ccccc2C1	emolecules	1.626340367
	Mol1413	36922204	Cc1nnc(N2CCCSCC2)c(C#N)c1C	emolecules	1.373463722
	Mol1414	11011932	CN(C)CCN(Cc1ccccc1)C(=O)CCC(=O)Nc1ncc(-c2ccccc2)n1C	emolecules	1.771954749
	Mol1415	48794033	CC1(C)CN(C(=O)C2(C(=O)N3CC(C)(C)C3(C)C)CCC2)C1(C)C	emolecules	1.875061263
	Mol1416	171697212	Cc1cccc(O[C@H]2CN(Cc3ccc(OCCCO)cc3)C[C@@H]2O)c1	emolecules	1.79239169
	Mol1417	48224722	c1csc(-c2csc3nc(CN4CCOCC4)nc(N4CCc5[nH]ncc5C4)c23)c1	emolecules	1.690107439
	Mol1418	38522400	CC(C)n1nnnc1-c1ccc(N)cc1F	emolecules	1.371806459
	Mol1419	36671973	Cc1nn(C)c(C)c1CCC(=O)N1CCN(C)Cc2ccccc21	emolecules	1.72427587
	Mol1420	34501664	O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(F)cc1Cl	emolecules	0.712649702
	Mol1421	32376162	Cc1n[nH]c(-c2c(C)c3cc(F)ccc3n2C)n1	emolecules	1.371067862
	Mol1422	35754209	CCN1CCc2ncnc(N(C)Cc3ccc4c(c3)OCCO4)c2C1	emolecules	1.589949601
	Mol1423	49964732	Cc1nc(NCC(C)(C)c2ccccc2)n(C)n1	emolecules	1.558708571
	Mol1424	46651868	CCCc1nnc(NCc2cn3ccc(C)cc3n2)o1	emolecules	1.341236623
	Mol1425	44457145	CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl	emolecules	0.288919606
	Mol1426	45766450	COc1ccc(C(=O)N2CCCC2)cc1NC(C)C	emolecules	1.554610285
	Mol1427	42897127	O=C(OCc1cc(Cl)ccn1)c1ccc2[nH]c(C(F)F)nc2c1	emolecules	1.544440137
	Mol1428	93438708	Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cn2)c2c(N3CCC3)ncnn12	emolecules	1.813847754
	Mol1429	45689545	N#CCN(C(=O)c1cn(-c2ccc(Br)cc2)cn1)C1CC1	emolecules	1.814913181
	Mol1430	43596043	CN(C)c1cccc(Cn2ccnc2-c2ccc(O)cc2)c1	emolecules	1.433769834
	Mol1431	11479585	CC(C)(C)OC(=O)NCc1ccc(C(=N)NC(=O)OCc2ccccc2)cc1	emolecules	0.413299764
	Mol1432	44388898	N#Cc1cccc(CN2CCOC[C@H](Oc3ccccc3)C2)c1	emolecules	1.723044992
	Mol1433	MCULE-6181763916	Cc1noc(OCC(=O)N2CCCCCC2)n1	mcule	1.701049631
	Mol1434	25618066	Cc1csc(NC(=O)c2ccc(-c3ccncc3)cc2)n1	emolecules	0.369215857
	Mol1435	49352627	CCN(C(=O)N1CCC(CC(=O)N2CCN(C)CC2)CC1)C(C)C	emolecules	1.910250772
	Mol1436	36419852	Cc1cccc(-n2cnnc2CCCN2CCOCC2)c1	emolecules	1.544440137
	Mol1437	149747	Cc1ccnc(C2CCN(C3CCCC3)CC2)n1	emolecules	1.205745541
	Mol1438	177167	Cc1ccc2[nH]c(C3CCN(C)CC3)nc2c1	emolecules	1.757851344
	Mol1439	301039966	CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H]1CO	emolecules	1.812311609
	Mol1440	11938711	O=c1[nH]c2ccccc2n1C1CCN(Cc2nc(-c3ccsc3)no2)CC1	emolecules	0.763427994
	Mol1441	11813013	CC(c1nnc(-c2cccs2)o1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	emolecules	1.755112266
	Mol1442	3596324	O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1CCc2ccccc21	emolecules	1.339451441
	Mol1443	29640121	CN(Cc1ccc(Cl)cc1)C(=O)c1ccc(-n2ccnc2)nc1	emolecules	1.813314059
	Mol1444	32037496	N#Cc1ccccc1OCc1csc(-c2ncccn2)n1	emolecules	1.103461622
	Mol1445	1556512	Nc1ccc2c(c1)ncn2CCc1ccccc1	emolecules	1.584218112
	Mol1446	35754185	COc1cccc(CN(C)c2ncnc3c2CN(C)CC3)c1	emolecules	1.761401558
	Mol1447	35692276	CCONC(=O)c1sc(C)nc1C	emolecules	1.462397998
	Mol1448	30492932	Cc1ccc(-c2nnc([C@H]3CCN(Cc4cc5ccccc5o4)C3)o2)cc1	emolecules	1.201397124
	Mol1449	29912873	CC(C)CN1CC[C@H](c2nc3ccc(C#N)cc3[nH]2)C1	emolecules	1.564666064
	Mol1450	29912571	O=C(O)c1ccc(CN2CC[C@H](c3nc4cc(Cl)ccc4o3)C2)cc1	emolecules	1.51054501
	Mol1451	29912859	N#Cc1ccc2nc([C@H]3CCN(C4CCC4)C3)[nH]c2c1	emolecules	1.700703717
	Mol1452	33368543	O=C(O)c1cnc(/C=C/c2csc(-c3ccsc3)n2)s1	emolecules	1.889357737
	Mol1453	46026615	FC(F)(F)c1nccc(NCCSc2nc3ccccc3o2)n1	emolecules	1.65195607
	Mol1454	48832018	O=C(Cc1cccc(I)c1)N1CC(CO)C1	emolecules	1.624282096
	Mol1455	46603974	Cc1nc(NC2(c3cccc(Cl)c3)CC2)c2c(C)noc2n1	emolecules	1.616790486
	Mol1456	32436924	CCc1oc2c(-n3cnnc3)cccc2c1C	emolecules	1.354108439
	Mol1457	36458355	CCOC(=O)c1cccnc1-c1ccc2[nH]ccc2c1	emolecules	1.565847819
	Mol1458	36568125	CCCN1CCn2nc(-c3nc4cc(OC)ccc4[nH]3)cc2C1	emolecules	1.603252662
	Mol1459	49682290	Cc1cc(C)nc(NCc2cnc(C)c(C)c2)n1	emolecules	1.124178055
	Mol1460	901986	CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	emolecules	1.469232743
	Mol1461	45670925	Cc1nn(Cc2csc(-c3cccs3)n2)c(N)c1C#N	emolecules	1.597695186
	Mol1462	32278090	COc1ccc2cc(-c3[nH]c(-c4ccc(S(C)=O)cc4)nc3-c3ccncc3)ccc2c1	emolecules	0.531478917
	Mol1463	30043512	CN(Cc1ccccc1Br)C(=O)Nc1ccc(C(=O)N2CCCC2)cc1	emolecules	1.841296887
	Mol1464	25609569	COc1cccc(-c2cccc(N)n2)c1F	emolecules	1.260071388
	Mol1465	31968914	Cc1ccc(CNC(=O)c2cccs2)cn1	emolecules	1.718750735
	Mol1466	197945	Cc1cc(Nc2ccccn2)cc(C2CCCN(CC(=O)Nc3ncc(C)s3)C2)n1	emolecules	1.81640703
	Mol1467	207489	O=C(CCc1ccc(Cl)cc1)N1CCCC(c2n[nH]cc2-c2cccc(F)c2)C1	emolecules	0.591064607
	Mol1468	MCULE-2124560621	CCOc1cccc(CNCCc2c[nH]c3ccccc23)c1	mcule	1.863263364
	Mol1469	49352631	CCN(C(=O)N1CCC(OC2CCOCC2)CC1)C(C)C	emolecules	1.748962861
	Mol1470	53752451	O=C(NCc1ccc(F)cc1)C1CCN(C(=O)/C=C/c2ccc(F)cc2)CC1	emolecules	0.481442629
	Mol1471	1536313	C(=C/c1ccccc1)\CNCc1ccc2c(c1)OCO2	emolecules	1.602819342
	Mol1472	32443301	Cc1nc(O)c2c(n1)CN(Cc1ccccc1)CC2	emolecules	1.630326155
	Mol1473	31417877	Cn1cc(C(=O)O)c(C2CCCCC2)n1	emolecules	1.526726867
	Mol1474	3035918	O=C(COc1ncnc2ccccc12)NC12CC3CC(CC(C3)C1)C2	emolecules	1.780533325
	Mol1475	29689751	O=C(NCc1cccnc1)c1sccc1-c1ccccc1	emolecules	1.816771412
	Mol1476	35700952	Cc1oc(C)c(C(=O)N2CCNC(=O)C2)c1Br	emolecules	1.858837851
	Mol1477	24874030	COc1ccc(-c2ccc(CN(CCN(C)C)Cc3ccncc3)cc2)cc1	emolecules	1.74647851
	Mol1478	31935468	O=C(NCCc1nnc2n1CCC2)c1ccc2c(c1)CCC2	emolecules	1.373831145
	Mol1479	33353814	O=C(NC1CCCCCC1)c1ccc(-c2cnco2)cc1	emolecules	0.963787827
	Mol1480	48242383	Cc1cnc(CNCc2cccc3c2OCO3)s1	emolecules	1.542202782
	Mol1481	49976216	CNC(=O)Cc1nc(-c2cncc(C)c2)cs1	emolecules	1.574956776
	Mol1482	16785188	Cn1ncc2c(Oc3cccc(Oc4ccccn4)c3)ncnc21	emolecules	1.600101256
	Mol1483	11868858	CC(=O)Nc1nc(-c2c(C)cc(C)cc2C)cs1	emolecules	1.283301229
	Mol1484	49968178	CN(Cc1ccc(N)nc1)c1ncccn1	emolecules	1.454997217
	Mol1485	41287015	CN(CCc1ccccc1)C(=O)CC#N	emolecules	1.51201697
	Mol1486	31413696	Cc1csc(Nc2ccc(C#N)cc2)n1	emolecules	1.582063363
	Mol1487	32138137	Cc1noc(CCNc2ncnc3ccccc23)n1	emolecules	1.581608366
	Mol1488	18918409	Cc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCCCC3)cccc2c1=O	emolecules	1.68735057
	Mol1489	152649	CCCC(=O)N1CCC(c2cccc(C)n2)CC1	emolecules	1.604226053
	Mol1490	2042658	O=C(Cc1cccs1)NCc1ccccc1F	emolecules	1.541454429
	Mol1491	16760340	O=C(Nn1cnc2ccccc21)c1cc(Cl)ccc1F	emolecules	1.604550033
	Mol1492	49310649	c1ccc(CCn2cnc3c2CCN(c2ncccn2)C3)cc1	emolecules	1.612359948
	Mol1493	49951918	Cc1cccc(NCC2CCN(C(=O)c3ccccc3)CC2)n1	emolecules	1.454692449
	Mol1494	11477618	O=C(NCCCNC(=O)c1cc2ccccc2[nH]1)c1ccc2c(c1)OCCO2	emolecules	1.607455023
	Mol1495	44811450	Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl	emolecules	1.017033339
	Mol1496	31847077	O=C(NC1CC1)c1cccc2cccnc12	emolecules	1.528788192
	Mol1497	49151417	COCCc1nc(-c2ccccc2-c2ccccc2)n(CCO)n1	emolecules	1.421603927
	Mol1498	49973690	C1CCC(OCc2noc(C3CC3)n2)CC1	emolecules	1.209515015
	Mol1499	24062566	Cc1noc(C)c1CC(=O)N1CCc2[nH]c3ccc(Br)cc3c2C1	emolecules	0.11058971
	Mol1500	49383433	CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12	emolecules	1.710963119
	Mol1501	43241226	Cn1nc(C2CCNCC2)c2cccnc21	emolecules	1.727134424
	Mol1502	45750904	Cc1nc(CNC2CCN(C(=O)C3CC3)CC2)cs1	emolecules	1.629409599
	Mol1503	43581803	Cc1cccc(OC2CN(C(=O)Cn3c(C)nn(-c4ccccc4)c3=O)C2)c1	emolecules	0.7084209
	Mol1504	49160264	CN(C)c1ccc(-c2ccc(COCc3cccs3)cc2)nn1	emolecules	0.130333768
	Mol1505	20478041	O=C(c1ccc2oc(CCCc3ccccc3)nc2c1)N1CCC(Oc2cccnc2)CC1	emolecules	1.385248682
	Mol1506	11813315	O=C(NC1CCCCCC1)c1ccc(CSc2nc3ccccc3[nH]2)cc1	emolecules	0.432969291
	Mol1507	50897900	CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1	emolecules	1.560265398
	Mol1508	44501962	Cc1cc(C(=O)NC2CCN(C(=O)c3cc(C)sc3C)CC2)no1	emolecules	1.786680453
	Mol1509	226909	Cc1cc(-c2nccs2)nc(CC2CCNCC2)n1	emolecules	1.562887381
	Mol1510	30658737	CN(Cc1cccc(C#N)c1)c1cnc2ccccc2n1	emolecules	1.07371835
	Mol1511	317396814	Cc1ccc(-c2ccnc(O)c2C#N)cc1	emolecules	1.068185862
	Mol1512	43060096	COc1cncc(-c2ccnc3[nH]ccc23)c1	emolecules	1.380211242
	Mol1513	32785534	Cc1ccc(-n2cc[nH]c(=O)c2=O)cc1	emolecules	1.631950826
	Mol1514	48755678	Cc1nc(C)c(CNc2cnn(-c3ccccc3)c2)s1	emolecules	1.560862695
	Mol1515	48752236	Cc1cccc(NC2CCN(Cc3ccncc3)CC2)n1	emolecules	1.575187845
	Mol1516	295412827	c1ccc(CN2CCn3nccc3C2)cc1	emolecules	1.184691431
	Mol1517	11882682	CN(C)c1nc(CN2CCOCC2)nc2scc(-c3cccs3)c12	emolecules	1.757927183
	Mol1518	44462122	CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1	emolecules	0.526339277
	Mol1519	23998653	O=C(Nc1cccnc1)c1ccccc1Cc1ccccc1	emolecules	1.848435455
	Mol1520	17943398	CCN(CC)C(=O)N1CCC(C(=O)O)CC1	emolecules	1.779452183
	Mol1521	31619881	CC(C)c1cc(CN(C)Cc2c[nH]nc2-c2ccc(F)cc2)no1	emolecules	1.347330015
	Mol1522	36706256	Cc1ccc(OCc2noc(-c3ccsc3)n2)cn1	emolecules	1.722140125
	Mol1523	46038339	c1cnc(N2CC(c3nc4ccccc4[nH]3)C2)nc1	emolecules	1.544440137
	Mol1524	18894115	Cc1cc(C)cc(C(=O)Nc2c(C#N)cnn2C)c1	emolecules	1.582517884
	Mol1525	552358	CN(C)CCNc1c2c(c(C#N)c3nc4ccccc4n13)CCCC2	emolecules	1.556302501
	Mol1526	24889188	Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3ccc4nc(C)cc(O)c4c3)CC1)O2	emolecules	1.305351369
	Mol1527	136045	COc1ccccc1-c1ccc(CC2(C(=O)NC3CC3)CCOCC2)cc1	emolecules	1.621280168
	Mol1528	36340866	CCS(=O)(=O)Cc1ccn(-c2cccc(F)c2)n1	emolecules	1.691700208
	Mol1529	2332052	O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCOCC1	emolecules	1.567144045
	Mol1530	3595726	O=C(NC1CCCC1)c1cc(C2CC2)nc2ccccc12	emolecules	1.269512944
	Mol1531	48316168	Cn1cc(CCNc2cncc(Br)c2)cn1	emolecules	1.606381365
	Mol1532	25726407	N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(Cc4ccc(F)cc4)C2)C3)c1	emolecules	1.511080846
	Mol1533	177360703	Cn1c(C(=O)N2CCN(CCc3ccccc3)C(=O)C2)cc(=O)n(C)c1=O	emolecules	1.775901579
	Mol1534	31213616	Cc1noc(-c2ccc(NC(=O)Cc3ccccc3)cc2)n1	emolecules	0.899820502
	Mol1535	341560	Cc1ccc(C2(O)CCN(Cc3cn(C)c4ccc(F)cc34)CC2)cc1	emolecules	1.696181587
	Mol1536	48278518	Cc1nnnn1CCN(C)c1ccccc1	emolecules	1.048053173
	Mol1537	29574117	CCC(=O)NCc1ccnc(N(C)C)c1	emolecules	1.485011215
	Mol1538	35762433	Cc1nn(C)c(C)c1NC(=O)CN1CCC2(CCCCC2)CC1	emolecules	1.941262909
	Mol1539	104348771	c1ccc2c(c1)CCN(Cc1nnc3n1CCC3)C2	emolecules	1.547774705
	Mol1540	24140848	O=C(NCc1nnc2n1-c1ccccc1CC2)c1ccc2ccccc2c1	emolecules	1.535800291
	Mol1541	32007436	Cc1cc(C)n(-c2ccc(CNC(=O)c3ccc4c(c3)CCO4)cn2)n1	emolecules	0.586587305
	Mol1542	24497238	O=C(NCCc1ccc2c(c1)OCO2)C1CCCC1	emolecules	1.624178926
	Mol1543	15288168	O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccccc1	emolecules	0.230448921
	Mol1544	49383511	O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1cnccn1	emolecules	1.095518042
	Mol1545	17074465	CCn1ncc(-c2cc(C(F)F)nc(NCCCOC)n2)c1C	emolecules	1.650307523
	Mol1546	31399424	Cc1cc(C)c(NC(=O)c2cc(Cl)ccc2F)c(C)n1	emolecules	1.798028793
	Mol1547	13477850	CCc1nnc(NC(=O)c2ccc3cc(OC)ccc3n2)s1	emolecules	0.620136055
	Mol1548	27315404	CNC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CCN(c2ccc(C(N)=O)cc2)CC1	emolecules	1.95438725
	Mol1549	198935	CCc1nnc(Nc2cccc(C3CCCN(CC(=O)N4CCCC4)C3)n2)s1	emolecules	1.728150793
	Mol1550	32106793	Cc1cc(C)n(-c2cc(Nc3ccccc3C)ncn2)n1	emolecules	0.240549248
	Mol1551	2853111	O=C(CC(=O)N1CCCC1)N1CCCC1	emolecules	1.486572151
	Mol1552	53882535	CCNC(=O)N1CCc2nc3ccc(F)cn3c(=O)c2C1	emolecules	1.760949951
	Mol1553	53882383	CNC(=O)N1CCc2nc3ccc(Cl)cn3c(=O)c2C1	emolecules	1.703377369
	Mol1554	23280366	COc1ccc(CC(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)cc1OC	emolecules	0.826074803
	Mol1555	36997025	Cc1cc(C)nc(-n2nc(C)c(CC(=O)NC3CCCCCC3)c2C)n1	emolecules	1.737192643
	Mol1556	189882795	CS(=O)(=O)c1ccc(-c2cnc(NCc3ccco3)n3cnnc23)cc1	emolecules	1.561101384
	Mol1557	42968116	Cc1ncc(C(=O)Nc2ncnc3oc(C)c(C)c23)s1	emolecules	1.726156466
	Mol1558	43571023	Cc1ccc2c(c1)c(Cn1ccnc1-c1cccc(C)n1)nn2C	emolecules	1.516535374
	Mol1559	173035	Cc1noc(C2CCN(CCc3ccccc3)CC2)n1	emolecules	1.8049568
	Mol1560	48347951	O=C(Nc1ccc2sccc2c1)N1CCCN(C(=O)Oc2ccccc2)CC1	emolecules	1.57818061
	Mol1561	194348513	COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2	emolecules	1.790285164
	Mol1562	43242674	Cc1nc(C2CCNCC2)cc(N(C)C)n1	emolecules	1.58546073
	Mol1563	35771333	NC(=O)c1ccc(Oc2ccc(C(=O)N3CCCCCC3)cc2)cc1	emolecules	1.776773802
	Mol1564	1436740	O=C(CCCOc1ccccc1)N1CCCC1	emolecules	1.484299839
	Mol1565	26754987	CN1C(=O)[C@H](Cc2ccccc2)N[C@@H]1C(C)(C)C	emolecules	1.482015576
	Mol1566	31923278	Cc1cc2ccccc2n1CC(=O)N1CCc2ccc(O)cc2C1	emolecules	1.094471129
	Mol1567	32083384	O=C(Nc1ccc2c3c(cccc13)CC2)c1ccnc(-n2cncn2)c1	emolecules	1.030599722
	Mol1568	4742397	Cc1ccc(-c2nc(CC(=O)NCCC(C)C)cs2)cc1	emolecules	0.912222057
	Mol1569	35785818	O=C(Nc1ccc(F)cc1)c1cc(C2CC2)nn1-c1ccccc1	emolecules	0.613841822
	Mol1570	35739191	CC(C)(C)NC(=O)c1cnc(-c2ccc(Cl)s2)s1	emolecules	0.041392685
	Mol1571	136115	CCC(C)(C)NC(=O)C1(Cc2ccc(-c3cc(F)ccc3OC)cc2)CCOCC1	emolecules	1.07809415
	Mol1572	31507610	Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1	emolecules	1.633569443
	Mol1573	32176408	CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O	emolecules	1.6642658
	Mol1574	16021876	Cc1cc(C(=O)Nc2ccc(C)c(C)c2)n(-c2ccccc2)n1	emolecules	0.59439255
	Mol1575	31835550	CC(=O)Nc1cccc(OCC(=O)N2CCCCC2)c1	emolecules	1.627160952
	Mol1576	784983	O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O	emolecules	1.736396502
	Mol1577	36919308	O=C(NCCc1cnn(-c2ccccc2)c1)N1CCC1	emolecules	1.597695186
	Mol1578	48752652	COc1cc(NC(=O)c2ccc(F)cc2C)ncn1	emolecules	1.197556213
	Mol1579	46073165	Cc1cc(C)c(-n2cccn2)c(-c2cn(C[C@@H]3CCCO3)nn2)c1	emolecules	1.421932813
	Mol1580	43137136	CN(C)Cc1csc(-c2nccn2-c2ccc3c(c2)n(C)c(=O)n3C)c1	emolecules	1.497482537
	Mol1581	300958586	COc1cccc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1	emolecules	1.592620821
	Mol1582	31364239	O=C(CC1CCCC1)NCc1nnc2n1CCC2	emolecules	1.498586209
	Mol1583	49155634	COCC1(c2nc(-c3ccncc3)nn2Cc2cccc(Cl)c2)CC1	emolecules	1.447623098
	Mol1584	36322410	Cc1ccsc1C(=O)NCc1ccc2c(c1)OCCCO2	emolecules	1.754806855
	Mol1585	32419804	CCNc1ccnc(N(C)Cc2nc3ccccc3n2C)n1	emolecules	1.567849451
	Mol1586	49985873	COc1ncccc1CNc1ncnc2c1cnn2C	emolecules	1.668479103
	Mol1587	31845870	C#CCNC(=O)c1ccc2c(c1)OCO2	emolecules	1.415474168
	Mol1588	48262457	CC(C)(C)c1nccc(NCc2ccncc2)n1	emolecules	1.48301642
	Mol1589	5965122	CCC(=O)NCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12	emolecules	1.271376872
	Mol1590	300053407	CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1	emolecules	1.8896378
	Mol1591	36716227	Cc1c(C(=O)NCc2cnc(N(C)C)n2C)sc2ccccc12	emolecules	1.707570176
	Mol1592	206429	CN1CCC(C(=O)N2CCC(c3cc(C(F)(F)F)c4c(n3)CCNC4=O)CC2)CC1	emolecules	1.718501689
	Mol1593	56767825	Cn1cc(NC(=O)c2ccc(OCC3CCOCC3)nc2)cn1	emolecules	1.699490845
	Mol1594	170720716	CC(C)(C)NC(=O)NCCn1nc2c(cc1=O)CCCC2	emolecules	1.676327734
	Mol1595	301191566	COc1cc2nc(/C=C/c3cocn3)sc2cc1OC	emolecules	1.092018471
	Mol1596	36436018	CCOc1ncccc1-c1nc(C)cc(NC)n1	emolecules	1.560504415
	Mol1597	36582188	Cc1nc(CN(C)C(=O)C2c3ccccc3-c3ccccc32)no1	emolecules	1.513483957
	Mol1598	33360977	O=C(Nc1nccs1)C1CCN(C(=O)CN2CCc3ccccc32)CC1	emolecules	1.710709566
	Mol1599	48547367	O=C1Nc2ccccc2O[C@H]2C[C@@H]1N(Cc1cccnc1)C2	emolecules	1.974741905
	Mol1600	36966070	CC1(c2nnc(-c3ccc4c(c3)OCCO4)o2)CCOCC1	emolecules	1.610660163
	Mol1601	44503860	CCN(CC#N)C(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2	emolecules	1.607562243
	Mol1602	25670537	O=C(c1ccccc1-c1ncc(-c2ccccc2F)o1)N1CCC1	emolecules	1.639586087
	Mol1603	35986106	Cc1cccc(OCCCNc2cc(Cn3c(C)nc4ccccc43)nc(N)n2)c1	emolecules	1.549983611
	Mol1604	25764019	CN(C)c1ccc(C(=O)N2CCN3C(=O)N(Cc4ccccc4)C(=O)[C@H]3C2)cc1	emolecules	1.133538908
	Mol1605	43251079	Cc1cc(C(=O)NCC2CC2)n2nccc2n1	emolecules	1.702344358
	Mol1606	2502094	Cn1cnnc1-c1cccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1	emolecules	1.752816431
	Mol1607	136829	O=C(NCc1ccc(F)cc1)C1(Cc2ccc(-c3cccnc3)cc2)CCOCC1	emolecules	1.941759814
	Mol1608	233697	Cc1cncc(C2CCN(Cc3cnccn3)CC2)n1	emolecules	1.831229694
	Mol1609	31937832	CC(=O)N1CCCN(C(=O)Cc2csc(C(C)C)n2)CC1	emolecules	1.740993932
	Mol1610	1755438	O=C(CSc1ccc(F)cc1)N1CCCC1	emolecules	1.558468563
	Mol1611	27398627	O=C(c1ccc(F)cc1)N1CCN(CC(=O)N2CCCC2=O)CC1	emolecules	1.976945751
	Mol1612	173261	O=C(c1ccncc1)N1CCC(c2cnccn2)CC1	emolecules	1.786467477
	Mol1613	25831317	COc1ccc(/C=C/C(=O)c2c(C)nc3ccccc3c2N)cc1	emolecules	1.59747579
	Mol1614	201873	CCn1ncc(CN2CCC(c3nc(N(C)C)ncc3-c3ccc(OC)cc3)CC2)c1C	emolecules	1.720737977
	Mol1615	195351193	O=C(Cc1ccc(F)cc1)NCCn1cccnc1=O	emolecules	1.80126647
	Mol1616	36444864	Cc1cnc(-n2cnnc2)c(-c2cccc(Cl)c2Cl)c1	emolecules	1.269512944
	Mol1617	1557197	Cc1cccc(-n2c(S)nnc2CNc2ccc(F)cc2)c1	emolecules	1.700357528
	Mol1618	151187	COc1ccc(-c2cccc(C3CCCN(C(=O)C4CCCC4)C3)n2)cc1	emolecules	0.389166084
	Mol1619	233948224	c1cc2c(N3CCNCC3)nc(-c3ccnc(NC4CCCCC4)c3)cc2cn1	emolecules	1.600537294
	Mol1620	205729538	O=C(Nc1ccccc1)N1CCCc2cnc(N3CCOCC3)nc21	emolecules	0.767897616
	Mol1621	31618239	CSc1ccc(CN(CCO)C(=O)CCc2cccc(F)c2)cc1	emolecules	1.463146137
	Mol1622	49323189	COC(=O)[C@@H]1C[C@H](O)CN1CCc1ccccc1F	emolecules	1.753965866
	Mol1623	43429664	CC(C(=O)Nc1ccccc1)N1CCCC(c2nc3ccccc3o2)C1	emolecules	1.42894429
	Mol1624	4260882	CC(=O)Nc1ccc(S(=O)(=O)NC2=NCN(Cc3ccccc3)CN2)cc1	emolecules	1.78497371
	Mol1625	35684679	COc1ccc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1F	emolecules	1.492760389
	Mol1626	35187840	CCN(CC)CC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	emolecules	1.688864568
	Mol1627	25833761	COc1cc(C=C2C(=O)NN(c3ccccc3)C2=O)ccc1OCC(N)=O	emolecules	1.472171147
	Mol1628	300542889	Clc1ccc(COc2cccc(N3CCNCC3)c2)cc1	emolecules	1.365487985
	Mol1629	3556269	CCOc1ccc(Nc2ncccc2C#N)cc1	emolecules	0.965201701
	Mol1630	1532228	CCc1nc2ccc(C(=O)NCc3ccccc3)cc2nc1CC	emolecules	0.33243846
	Mol1631	46621726	Cc1cccc2cc(C(=O)NCCSc3nccn3C)n(C)c12	emolecules	1.524915148
	Mol1632	3082542	N#Cc1ccc(C(=O)Nn2cnnc2)cc1	emolecules	1.254789687
	Mol1633	300427610	O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(O)c(O)c2)n1	emolecules	1.762378429
	Mol1634	37468092	CN(C)C(=O)Cn1cc(C(=O)O)ccc1=O	emolecules	1.3232521
	Mol1635	30259021	Cn1cc(-c2nc(C(=O)Nc3ccc4c(c3)OCCCO4)cs2)cn1	emolecules	1.531478917
	Mol1636	49147251	Cc1nc(-c2ccc(C)c(O)c2)n(C(C)(C)C)n1	emolecules	1.08278537
	Mol1637	300067076	C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1	emolecules	1.330413773
	Mol1638	2849142	Clc1ccc2[nH]c(COc3ccccc3)nc2c1	emolecules	1.470263447
	Mol1639	36428656	COc1cc(-c2ccc(C)s2)cc2c1OCCN(c1noc(C)n1)C2	emolecules	0.478566496
	Mol1640	44507485	CCCCNC(=O)c1ccc2c(c1)nnn2C	emolecules	1.41564098
	Mol1641	36677683	CN1C(=O)CCc2cc(NC(=O)C(C)(C)c3ccccc3F)ccc21	emolecules	1.907250083
	Mol1642	29610481	Cc1csc(CCNc2ncccc2C#N)n1	emolecules	1.505963518
	Mol1643	11652931	c1cnc(NCCc2cccc3cccnc23)nc1	emolecules	1.567731963
	Mol1644	1967628	Nc1ccc(Cl)c(NC2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2)c1	emolecules	1.147985321
	Mol1645	133983	Cn1cc(C(=O)N2CCC(CC(=O)O)CC2)cn1	emolecules	1.758154622
	Mol1646	EN300-6746811	C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl	enamineBB_pmc	1.511883361
	Mol1647	36906224	N#Cc1cccc(CN2CCN(CCO)CC2)c1	emolecules	1.46686762
	Mol1648	45661335	O=C(NCCCn1ccnc1)N1CC2(CCCC2)c2ccccc21	emolecules	1.799891685
	Mol1649	17673270	CC(C)CCN1CCn2c1nc1c2c(=O)n(C)c(=O)n1C	emolecules	1.668385917
	Mol1650	31918156	Cc1nn(-c2ccc(F)cc2)c2ncc(C(=O)Nc3nc(C4CC4)cs3)cc12	emolecules	0.728353782
	Mol1651	36909561	N#CCN1CCCN(Cc2ccc(C#N)cc2)CC1	emolecules	1.577261954
	Mol1652	27459634	Cc1cc(C(=O)Nc2ncccc2C)c2ccccc2n1	emolecules	1.643156466
	Mol1653	1529206	COc1ccc(CCn2c(C)c3c(=O)n(-c4nc5ccccc5s4)[nH]c3cc2=O)cc1	emolecules	1.352761192
	Mol1654	50555818	O=c1[nH]c2ccccc2n1C1CCN(CCc2ccncc2)CC1	emolecules	1.810904281
	Mol1655	300450364	NCCn1cc(NC(=O)c2ccccc2)cn1	emolecules	1.89795681
	Mol1656	24982873	Cc1nc(-c2ccccc2)ccc1C(=O)NC1CCCC1	emolecules	1.612359948
	Mol1657	32452682	CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1	emolecules	1.994141111
	Mol1658	25831319	COc1ccc(/C=C/C(=O)c2c(C)nc3ccccc3c2N)c(OC)c1	emolecules	1.608739919
	Mol1659	3349696	Cc1ccc(C(=O)Nc2ccccc2C#N)cc1	emolecules	1.016197354
	Mol1660	32256253	CCCCN(C)C(=O)c1cn(-c2ccc(C)c(C)c2)nn1	emolecules	0.944975908
	Mol1661	16235003	Cc1cccc(NC(=O)c2noc3c2CCCC3)n1	emolecules	1.232233521
	Mol1662	165469	CN(C)c1cccc(C2CCN(c3ncccn3)CC2)n1	emolecules	1.22685757
	Mol1663	300463354	O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1cnc2ccccc2n1	emolecules	0.173186268
	Mol1664	39442564	O=C(O)c1cnn(-c2ccncc2)c1C(F)F	emolecules	1.503654519
	Mol1665	30186397	Cc1cccc(OCC(=O)Nc2ccn(C)n2)c1	emolecules	1.637989781
	Mol1666	302616637	CNCCN1CCC(OCc2ccccc2)CC1	emolecules	1.740678425
	Mol1667	2548417	c1ccc2[nH]c(SCc3cn4ccccc4n3)nc2c1	emolecules	1.651762447
	Mol1668	300452667	CNc1nc(C2CCNCC2)nc2c1CN(C)CC2	emolecules	1.559308011
	Mol1669	2169496	Cc1ccc(NC(=O)[C@H]2COc3ccccc3O2)nc1	emolecules	1.496237545
	Mol1670	49681088	COc1cc(CCNC(=O)c2nc3cccc(C)n3c2F)cc(OC)c1	emolecules	1.596926814
	Mol1671	32147219	Cc1cc(C(=O)NC2CCN(c3ncnc4sc(C)c(C)c34)CC2)on1	emolecules	0.396199347
	Mol1672	31845182	Cc1ccc(CN(C)Cc2c(C)noc2C)o1	emolecules	1.500099192
	Mol1673	31880304	CC(=O)N1CCc2cc(Nc3nccc(C(F)(F)F)n3)ccc21	emolecules	0.079181246
	Mol1674	36678221	CCc1csc(NC(=O)c2ccc3c(c2)nc(C)n3C)n1	emolecules	1.599664779
	Mol1675	Z268463264	CC(C)c1noc(CN(C)C2CCCC2)n1	enamineHTS	1.237040791
	Mol1676	43248533	CN(C)Cc1ccc(-c2ccccc2C(=O)O)cc1	emolecules	1.484157424
	Mol1677	36971371	CCCN1CCCN(C(=O)c2nc3ccccc3[nH]2)CC1	emolecules	1.693287157
	Mol1678	43366926	CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1	emolecules	1.516204735
	Mol1679	317409561	CN1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccccc3)[nH]2)COc2ccccc21	emolecules	1.618048097
	Mol1680	31602856	C=CCn1cc(CNCc2csc3ccc(Cl)cc23)c(C)n1	emolecules	1.330413773
	Mol1681	31603062	C=C(C)COc1ccc(C(=O)NCCc2cn3ccccc3n2)cc1	emolecules	1.437909036
	Mol1682	43243249	NC(=O)C1(CCCc2ccccn2)CCNCC1	emolecules	1.587486465
	Mol1683	177079	c1cc(CC2CCNCC2)c2cccnc2c1	emolecules	1.717920026
	Mol1684	36949885	CCOc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3C)c1	emolecules	0.960946196
	Mol1685	31602076	COCCN(Cc1cccs1)Cc1cccc(C)c1O	emolecules	0.021189299
	Mol1686	25630700	COc1cc2c(cc1OC)CN(CN1C(=O)c3cccc4cccc1c34)CC2	emolecules	1.727703884
	Mol1687	49661196	CCNC(=O)c1ccnc(-c2ccc(F)c(C)c2)c1	emolecules	1.452706227
	Mol1688	41481164	COc1cccc(NC(=O)C2CNC2)c1	emolecules	1.470116353
	Mol1689	32446589	Nc1ccnn1Cc1ccc(Cl)c(F)c1	emolecules	1.613524703
	Mol1690	6630605	Cc1ccc(CNC(=O)CN2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1	emolecules	1.059184618
	Mol1691	29646054	O=C(O)c1cc(Cl)cc2cccnc12	emolecules	1.429429264
	Mol1692	53882205	O=C(NC1CCCCC1)N1CCc2nc3ccccn3c(=O)c2C1	emolecules	1.698535493
	Mol1693	36965952	Oc1cccc(CN2CCN(c3ncc(Br)cn3)CC2)c1	emolecules	0.694605199
	Mol1694	2866623	Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)O	emolecules	1.409933123
	Mol1695	17140003	Cc1ccccc1NC(=O)CN1C(=O)CCC1=O	emolecules	1.559547556
	Mol1696	31342589	CN(Cc1c(F)cccc1Cl)C(=O)C1(C#N)CCCC1	emolecules	1.547159121
	Mol1697	17272298	COc1ccc(C2(NCc3cnn(-c4ccccc4)c3)CCCC2)cc1	emolecules	1.759063188
	Mol1698	30493324	CC(C)N1CC[C@H](c2nnc(-c3cncn3C)o2)C1	emolecules	1.594282029
	Mol1699	Z1525853439	C#CCN1CCN(Cc2nc(O)cc(C(F)(F)F)n2)CC1	enamineHTS	1.632659713
	Mol1700	36642098	CCc1cc2c(Nc3cnn(CC)c3)ncnc2s1	emolecules	1.633670406
	Mol1701	29972787	CS(=O)(=O)CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1	emolecules	1.798305282
	Mol1702	11881868	O=c1[nH]c2ccccc2n1C1CCN(S(=O)(=O)Cc2ccccc2)CC1	emolecules	0.423245874
	Mol1703	31865260	CCc1nnc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)o1	emolecules	1.640978057
	Mol1704	31856394	CC1CC1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	emolecules	1.507855872
	Mol1705	3595688	O=c1[nH]c2ccccc2n1C1CCN(c2ncnc3sccc23)CC1	emolecules	0.62838893
	Mol1706	18897980	O=C(CSCCCn1c(=O)[nH]c2ccccc21)N1CCCCC1	emolecules	1.77524626
	Mol1707	36915653	CCOC(C)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	emolecules	1.810568529
	Mol1708	35736237	O=C1CCCN1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1	emolecules	1.201397124
	Mol1709	43249213	CC(=O)NCc1ncc(-c2ccccc2C(=O)O)cn1	emolecules	1.773786445
	Mol1710	31919222	Cn1cc(NC(=O)c2csc(Cc3ccccc3)n2)cn1	emolecules	1.538322333
	Mol1711	31307970	CCn1c(COC(=O)c2ccc(C)s2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21	emolecules	0.017033339
	Mol1712	31414154	Nc1ccc2c(ccn2CC(=O)N2CCOCC2)c1	emolecules	1.702861171
	Mol1713	49922974	Cc1cc(F)ccc1C(=O)NCc1ccc(O)c(O)c1	emolecules	1.606918526
	Mol1714	1542490	Cc1ccc(OCc2nc3cc(N)ccc3[nH]2)cc1	emolecules	1.224014811
	Mol1715	MCULE-5706030807	Cc1cc(Cl)c(OCCCN2CCNCC2)c(Br)c1	mcule	1.566437492
	Mol1716	26398930	CC(C)[C@@H](C(=O)Nc1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O	emolecules	1.042378598
	Mol1717	24950891	CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1	emolecules	0.472024698
	Mol1718	31840778	Cc1csc(NC(=O)c2cccc(C)c2C)n1	emolecules	1.052693942
	Mol1719	108786180	CONC(=O)c1ccccc1Nc1cc(Nc2cc(C)nn2C(C)C)ncc1Cl	emolecules	1.384263786
	Mol1720	290128	c1ccc(Cc2cccc3cc4c(nc23)OCCNC4)cc1	emolecules	1.679609572
	Mol1721	50282729	Oc1ccccc1NCc1ccccn1	emolecules	1.644241586
	Mol1722	50428234	COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1	emolecules	1.811709027
	Mol1723	43207477	CCCc1cc(-c2nn3c(C4CCCC4)nnc3s2)n(C)n1	emolecules	1.12904506
	Mol1724	300642067	C/N=C(\NC#N)NCCSCc1nc[nH]c1C	emolecules	1.619093331
	Mol1725	132777	Cc1cc(C)nc(CNC(=O)CC2CCNCC2)n1	emolecules	1.744605875
	Mol1726	36951485	Cc1nnc(-c2cccc(C(=O)O)c2)o1	emolecules	1.536432176
	Mol1727	31389014	O=C(c1cccs1)N1CCCC(C(=O)N2Cc3ccccc3C(c3ccccc3)C2)C1	emolecules	1.392696953
	Mol1728	43203667	Cc1ccsc1-c1nc(CN(C)CCc2cn[nH]c2)c(C)o1	emolecules	1.746166964
	Mol1729	49356071	Cc1nc(C#N)c(C#N)n1Cc1csc(-c2cccs2)n1	emolecules	1.508529719
	Mol1730	32103356	O=C1CSc2ccc(C(=O)Nc3cc(C4CC4)n[nH]3)cc2N1	emolecules	0.63447727
	Mol1731	48257407	CNc1nc(N2CCCCC2)nc(N2CCCCC2)n1	emolecules	1.430719888
	Mol1732	13534140	CC(Oc1ccc(Cl)cc1)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	emolecules	1.461648568
	Mol1733	43243426	Fc1ccc(-c2cc(C3CCNCC3)ccn2)cc1	emolecules	1.613101517
	Mol1734	27408738	CCC(CC)NC(=O)c1ccc(C#N)c(C)n1	emolecules	1.723783937
	Mol1735	13745784	Cc1cc(Oc2cnccn2)ccc1N	emolecules	1.340444115
	Mol1736	11001802	CCN1CCN(c2ccc(NC(=O)c3ncoc3-c3ccc4ccccc4c3)cc2)CC1	emolecules	0.008600172
	Mol1737	43388580	CCc1cnc(CCNc2cncc(Cl)n2)s1	emolecules	1.68115075
	Mol1738	709471	Cc1cccc(OCCn2c(N)nc3ccccc32)c1	emolecules	1.592398846
	Mol1739	36638297	O=C(COc1ccc2ccc(=O)oc2c1)Nc1cccc(COCc2ccco2)c1	emolecules	1.329397879
	Mol1740	29781681	C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc2ccccc2c1	emolecules	0.58546073
	Mol1741	481632	O=C(Nc1ccccc1)Nc1ccccc1	emolecules	0.591064607
	Mol1742	5849808	Cc1noc(-c2ccccc2C(=O)O)n1	emolecules	1.54740546
	Mol1743	53744421	C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccc(Br)cc1	emolecules	0.58546073
	Mol1744	24057354	Cn1ccc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)n1	emolecules	1.498310554
	Mol1745	11915833	O=C(COc1ccc2oc3c(c2c1)CCCC3)N1CCOCC1	emolecules	1.633165354
	Mol1746	43144048	c1ccc(-c2ccc(Cn3ccnc3-c3cc4n(n3)CCCNC4)cc2)cc1	emolecules	0.661812686
	Mol1747	43568757	CNc1cc(C)nc(-c2ccnc3c2ccn3C)n1	emolecules	1.465382851
	Mol1748	44572745	CS(=O)(=O)N1CCC(Nc2ccc3ccc(F)cc3n2)CC1	emolecules	1.722387094
	Mol1749	31314015	O=C(Nc1cccc2cnccc12)c1cccc(F)c1	emolecules	1.677880582
	Mol1750	31415571	NCc1ccc(Oc2ccccc2)nc1	emolecules	1.342422681
	Mol1751	25743157	O=C(c1ccc(F)cc1)N1Cc2nc[nH]c2C[C@H]1c1nc(-c2ccc(Cl)cc2)no1	emolecules	1.305351369
	Mol1752	148373	Nc1cnn(CC(=O)N2CCCCC2)c1	emolecules	1.561339941
	Mol1753	148377	Nc1cnn(CC(=O)Nc2ccc(F)cc2)c1	emolecules	1.73239376
	Mol1754	31507575	CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O	emolecules	1.97482245
	Mol1755	211163	Cc1noc(C2CCN(CC(N)=O)CC2)n1	emolecules	1.48784512
	Mol1756	33347723	CN(NC(=O)c1ccn(-c2ccccc2)n1)c1ccccc1	emolecules	1.764549719
	Mol1757	44195804	COc1cc2c(c(OC)c1OC)CCNC(=O)C2	emolecules	1.695744275
	Mol1758	13335623	Cc1nn(C)c2nc(C(C)C)cc(C(=O)O)c12	emolecules	1.511883361
	Mol1759	299973262	CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2c1=O	emolecules	1.716587578
	Mol1760	35398784	O=C(C1CC1c1ccc(F)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	emolecules	1.678973376
	Mol1761	36625873	O=C(C1CC1c1ccccc1F)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	emolecules	1.697665163
	Mol1762	25920543	Cc1cccc(COc2cccc(/C=C3\C(=O)NN(c4ccccc4)C3=O)c2)c1	emolecules	0.712649702
	Mol1763	32382804	Cc1ccn(-c2ccc3[nH]c4c(c3c2)CCCC4=O)n1	emolecules	0.984527313
	Mol1764	31941417	COc1cc(CN(C)C(=O)Nc2cccc(C)c2C)ccc1O	emolecules	1.714497409
	Mol1765	20463097	CSCC(=O)N1CCc2[nH]nc(-c3cccc(F)c3)c2C1	emolecules	1.695043659
	Mol1766	2918333	O=C(C1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCc2ccccc2C1	emolecules	1.529558673
	Mol1767	44583076	CCC(=O)N1CCCC(C(=O)N2CCc3c(Cl)cc(Cl)cc3C2C)C1	emolecules	1.738780558
	Mol1768	48289546	O=C(C1CC1)N1CCCC(C(=O)N2CCc3ccccc3C2Cc2ccccc2)C1	emolecules	1.653694795
	Mol1769	36912194	O=C(C1CCCN(c2cnccn2)C1)N1CCc2ccccc2C1	emolecules	1.725911632
	Mol1770	31933956	O=C(C1CCCN(C(=O)N2CCCC2)C1)N1CCc2ccccc2C1	emolecules	1.758533422
	Mol1771	27421106	O=C(C1CCCN(c2ccc(Cl)nn2)C1)N1CCc2ccccc2C1	emolecules	1.696793085
	Mol1772	36920058	O=C(C1CCCN(c2ccccn2)C1)N1CCc2ccccc2C1	emolecules	1.691965103
	Mol1773	53794989	CC(=O)N1CCCC(C(=O)N2CCc3c(cccc3C(C)C)C2)C1	emolecules	1.739967697
	Mol1774	24009089	CSc1ccccc1NC(=O)CN1CCCC(c2nc3ccccc3o2)C1	emolecules	0.929418926
	Mol1775	32051640	CCONC(=O)c1cnn(-c2cccc(Cl)c2)c1	emolecules	1.613101517
	Mol1776	3613873	Cc1ccc(NC(=O)c2cccc3cccnc23)cc1	emolecules	0.755874856
	Mol1777	300480947	Cc1cnn(Cc2cc(F)ccc2F)c1N	emolecules	1.615318657
	Mol1778	1530520	CCOc1cc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)cc(Cl)c1OC	emolecules	1.356599436
	Mol1779	29692309	O=C(Cn1ccnc1)NCc1ccccc1F	emolecules	1.688063697
	Mol1780	48294074	C#CCN1CCN(C(=O)CCS(C)(=O)=O)CC1	emolecules	1.867762025
	Mol1781	14013478	Cc1nnc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)s1	emolecules	0.462397998
	Mol1782	11848563	CC(C)c1ccc(NC(=O)c2ccc3nccnc3c2)cc1	emolecules	0.695481676
	Mol1783	23567667	CC(C)CCNC(=O)c1ccc2ccccc2n1	emolecules	0.862131379
	Mol1784	Z57030609	Cc1ccc(-c2nc(-c3ccncc3)n[nH]2)cc1	enamineHTS	1.301247089
	Mol1785	64087666	Nc1nccc2ccc(-c3cccc(F)c3)cc12	emolecules	0.477121255
	Mol1786	29912597	Cc1ccc2oc([C@H]3CCN(Cc4ccc(C#N)cc4)C3)nc2c1	emolecules	0.73239376
	Mol1787	43239399	COc1ccc(-c2ccc(CNc3ccc(CN4CCC(C)CC4)cc3)cc2)cc1	emolecules	1.167317335
	Mol1788	1523511	c1ccc(-n2cnc3cc(NCc4ccccn4)ccc32)cc1	emolecules	1.265053789
	Mol1789	17208942	Cc1ccc(NC(=O)c2cc(F)cc(F)c2)nc1	emolecules	0.876217841
	Mol1790	11984736	CCONC(=O)Cc1coc2c(C)c(C)ccc12	emolecules	1.534026106
	Mol1791	36641926	O=C(NCc1cccc(O)c1)Nc1ccccc1F	emolecules	1.561578368
	Mol1792	42892471	O=C(NCCc1ccc(O)c(O)c1)Nc1ccccn1	emolecules	1.67660217
	Mol1793	36984206	N#CC1(NC(=O)C2CCCCCC2)CC1	emolecules	1.523095838
	Mol1794	48389141	Fc1cccc(N[C@H]2CCCN[C@H]2Cc2ccccc2)c1	emolecules	1.62930764
	Mol1795	158121	CCOc1cc2c(cc1CCC(=O)N1CCC(Cc3ncncc3C(N)=O)CC1)CCC2	emolecules	1.876275589
	Mol1796	25833607	CC(=O)n1c(/C=C2/N=C(c3ccc(F)cc3)OC2=O)cc2ccccc21	emolecules	0.73479983
	Mol1797	305998	Cc1nc2cc(C(=O)N3CCc4nc5ccccc5c(=O)n4CC3)ccc2n1C	emolecules	1.827756863
	Mol1798	1425817	Cc1ccc(OCC(=O)Nc2ccncc2)c(C)c1	emolecules	1.672651923
	Mol1799	24482363	Fc1ccc(-c2nnc(CN3CCC(c4c[nH]c5ccccc45)CC3)o2)cc1	emolecules	0.903089987
	Mol1800	29590270	Cc1cc(C(=O)NCC2(c3ccccc3)CC2)on1	emolecules	1.603360924
	Mol1801	24068400	Cc1cc(F)ccc1NC(=O)Cn1cncn1	emolecules	1.545925329
	Mol1802	44501604	Cc1ccc(-c2nnc(SCCn3cccn3)[nH]2)cc1	emolecules	1.338456494
	Mol1803	18911336	Cc1cccnc1NC(=O)c1csc(-c2ccccc2)n1	emolecules	1.635282638
	Mol1804	15278030	CC(c1ccccc1)N1CC(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1=O	emolecules	1.855519156
	Mol1805	301138918	CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1	emolecules	0.278753601
	Mol1806	651871	O=C(Nc1ccccn1)c1cccc2ccccc12	emolecules	1.547282308
	Mol1807	11843268	O=C(CN1CCSC1=O)N1CCN(Cc2sc3ccccc3c2Cl)CC1	emolecules	1.735199548
	Mol1808	43241188	CC(=O)N1CCC(c2ccc(C(=O)O)cn2)CC1	emolecules	1.704150517
	Mol1809	33306737	CCS(=O)(=O)CC(=O)Nc1cc(C)ccc1C	emolecules	1.606596309
	Mol1810	24023919	O=C(Nc1cccc(Cl)c1F)c1cccc(N2CCCC2=O)c1	emolecules	0.531478917
	Mol1811	32148661	Cc1ccc2cc(C(=O)N(C)CCC#N)[nH]c2c1	emolecules	0.602059991
	Mol1812	114311622	CCN(C(=O)CO)[C@H]1CN(/C(=N\C#N)Nc2cccc(OC(F)F)c2)N=C1c1ccc(Cl)c(Cl)c1	emolecules	0.367355921
	Mol1813	43062484	CCCc1nnc2sc(-c3cc(C(C)C)nn3C)nn12	emolecules	1.251881455
	Mol1814	32442245	Oc1ccc(-c2noc(-c3cccnc3)n2)cc1	emolecules	0.701567985
	Mol1815	48286812	CONC(=O)c1cn(-c2ccc(Br)cc2)cn1	emolecules	1.803525396
	Mol1816	39607578	CC1(C(=O)O)CCN(Cc2ccccc2)CC1	emolecules	1.652633068
	Mol1817	49654440	CN(CCN(C)C1CCCC1)C(=O)c1ccc(-c2nc[nH]n2)cc1	emolecules	1.56549363
	Mol1818	49170720	COc1ncc(-c2cccc(N(C)C)c2)c(OC)n1	emolecules	1.396199347
	Mol1819	98851007	O=C1C(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CCN1c1ccccc1	emolecules	1.792741786
	Mol1820	31873288	O=C(NCCc1cccc2cccnc12)C1CCCCC1	emolecules	1.620136055
	Mol1821	3679689	CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)COc1ccccc1Cc1ccccc1	emolecules	0.086359831
	Mol1822	211165	Cc1nc(C2CCN(CC(N)=O)CC2)no1	emolecules	1.787956123
	Mol1823	249327	CN(C)[C@@H]1CN(C(=O)COc2ccccc2)C[C@H]1O	emolecules	1.920645001
	Mol1824	43609942	O=C(CCN1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1ccc2[nH]c(=O)oc2c1	emolecules	0.643452676
	Mol1825	30235118	CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)c1cnn(C)c1	emolecules	0.742725131
	Mol1826	36912024	COc1ccc(N)cc1N1CCOC1=O	emolecules	1.508395033
	Mol1827	31593140	CCCCCCCC/C(=C\CCCCCCCC(=O)O)[N+](=O)[O-]	emolecules	1.103803721
	Mol1828	44786295	COCCOc1ccc2c(c1)ncn2-c1ccc2cccc(N3CCC(N)CC3)c2n1	emolecules	1.482158695
	Mol1829	31987284	COc1ncccc1NC(=O)c1cccc(C)n1	emolecules	1.378034322
	Mol1830	48765010	O=C(NCc1ccc(O)cc1)Nc1ccncc1F	emolecules	1.577836341
	Mol1831	44388966	N#Cc1cccc(CN2CCOC[C@H](O)C2)c1	emolecules	1.324488233
	Mol1832	29983738	NC(=O)CN1CCC(CCc2ccccc2)CC1	emolecules	1.616265405
	Mol1833	13470326	O=c1[nH]c2ccccc2n1C1CCN(Cc2nnc(-c3cc4c(s3)CCCC4)o2)CC1	emolecules	0.389166084
	Mol1834	27411338	COc1ccccc1C(=O)Nc1cccc(-c2ccnc(C)n2)c1	emolecules	1.666705136
	Mol1835	30429483	Cc1nc2ccc(C(=O)NCCCc3ccc(F)cc3)cc2[nH]1	emolecules	1.680335513
	Mol1836	44556723	COc1ccc(C(=O)N2CCCC2)cc1NC(=O)c1cc(F)c(F)c(F)c1F	emolecules	1.642860053
	Mol1837	11997363	c1nc(Nc2ccc3c(c2)OCCCO3)c2sccc2n1	emolecules	1.707229419
	Mol1838	1365625	CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1	emolecules	1.103119254
	Mol1839	35765805	CN1CCN(C(=O)C2(NC(=O)c3cc(Cl)c4c(c3)OCO4)CCCC2)CC1	emolecules	1.897682062
	Mol1840	31248478	COCc1ccc(-c2nc3c([nH]2)c(C)nn3C2CCCCC2)o1	emolecules	1.579326204
	Mol1841	32030866	N#Cc1cccnc1Nc1cnn(Cc2ccccc2)c1	emolecules	0.57054294
	Mol1842	168943	COCc1nc(C2CCN(CCO)CC2)no1	emolecules	1.557507202
	Mol1843	27399139	CN(CCC#N)Cc1cc(C#N)ccc1F	emolecules	1.496929648
	Mol1844	31856887	Cc1cccnc1NC(=O)CCc1ccc(F)cc1	emolecules	1.580468784
	Mol1845	42850492	COC(=O)[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@](C)(CC[C@H]4C(C)(C)C(=O)C(C#N)=C[C@]34C)[C@]1(C)CC2	emolecules	0.498310554
	Mol1846	341502	CC(=O)NC1(c2ccc(F)cc2)CCN(Cc2ccc(OC3CCCC3)cc2)CC1	emolecules	1.859738566
	Mol1847	1937768	CC(=O)N1c2ccccc2C[C@H]1C(=O)O	emolecules	1.525951341
	Mol1848	Z2894086919	C[C@H](C(=O)Nc1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O	enamineHTS	1.422835969
	Mol1849	16659955	O=C(Nc1cc(Cl)ccc1Cl)c1cccc(N2CCCC2=O)c1	emolecules	1.541953474
	Mol1850	48348017	Cn1ccc2c(NC(=O)N3CCCN(C(=O)Oc4ccccc4)CC3)cccc21	emolecules	1.856608068
	Mol1851	16772089	Cc1cccc(NC(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)c1C	emolecules	1.776846409
	Mol1852	1933679	O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2	emolecules	1.706290957
	Mol1853	49297131	COc1ccc(CN(C)c2ncncc2Br)cc1O	emolecules	1.74530906
	Mol1854	45769340	O=C(NCc1ccc(O)c(O)c1)c1ccc2ccccc2n1	emolecules	1.743509765
	Mol1855	35736059	COc1ccc2c(c1)CN(c1nc(C)cc(C)n1)CC2	emolecules	1.004751156
	Mol1856	43125801	Cc1ccc(F)cc1C(=O)N1CCc2c(nc(-c3ccccn3)nc2N(C)C)C1	emolecules	1.410608543
	Mol1857	46063745	COc1ccc(CCCNc2nnc(C)o2)cc1	emolecules	1.405517107
	Mol3057	324053897	CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(OCC3CC3)nc2O1	emolecules	-0.15490196
	Mol3058	324071116	N#Cc1cc(F)c(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)cc1F	emolecules	1.820201459
	Mol3067	15987806	CCCc1nc2nc(C)c(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)c(O)n2n1	emolecules	1.64246452
	Mol3068	316754033	COc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1	emolecules	-1.0
	Mol3069	139727	NC(=O)C1(Cc2ccc(-c3ccncc3)cc2)CCN(C(=O)Cc2cccc(F)c2)CC1	emolecules	1.799340549
	Mol3070	474380	CC(=O)Nc1ccc(O)cc1	emolecules	1.442479769
	Mol3084	5466232	Cc1nc(-c2ccccc2)c(C(=O)Nc2ccccc2)s1	emolecules	-0.045757491
	Mol3085	300626032	Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)cn1	emolecules	-0.698970004
	Mol3087	324058573	N#Cc1ccc(NS(=O)(=O)c2c[nH]c3nc(Cl)ccc23)c(F)c1	emolecules	1.117271296
	Mol3089	3546237	O=C(Cc1ccc2c(c1)CCCC2)Nc1ccc(-n2cnnn2)cc1	emolecules	-0.022276395
	Mol3090	LN01305977	O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1	labnetworkBB	1.183839037
	Mol3091	313833267	Cc1cn2nc(-c3cc(=O)n4cc(N5CCNC6(CC6)C5)ccc4n3)cc(C)c2n1	emolecules	1.556423121
	Mol3092	32176418	CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F	emolecules	-0.455931956
	Mol3117	1521515	COc1ccc(-c2nn3c(-c4ccco4)nnc3c3ccccc23)cc1	emolecules	-0.744727495
	Mol3118	43021930	CCCCOc1ccccc1-c1cc(C(=O)NCc2ccccc2C)[nH]n1	emolecules	-0.585026652
	Mol3119	35695446	O=C(Nc1ccc(Cl)cn1)C1(c2cccc(Cl)c2)CC1	emolecules	-0.48148606
	Mol3120	36747881	Cc1cccc(NC2CCN(C(=O)OC(C)(C)C)CC2)c1	emolecules	-0.070581074
	Mol3121	27042311	COc1cccc2cc(C(N)=S)/c(=N/Nc3ccccc3)oc12	emolecules	-0.346787486
	Mol3122	25835159	O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C\c1ccc(O)cc1O	emolecules	-0.070581074
	Mol3123	95699457	O=C1N=C(N2CCCCN2)S/C1=C\c1ccc(F)cc1O	emolecules	-0.045757491
	Mol3124	3112768	N#Cc1ccc(COc2cnc3ccccc3n2)cc1	emolecules	-0.721246399
	Mol3125	4731245	COc1ccc(C(=O)Nc2cc(-c3ccc(F)c(F)c3)no2)cc1	emolecules	-0.455931956
	Mol3126	11326025	CCCNC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1Cl	emolecules	-0.657577319
	Mol3127	85147600	CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1	emolecules	1.58591171
	Mol3128	11826916	Nc1nc2c3ccccc3oc2c2ccccc12	emolecules	-0.602059991
	Mol3129	7683299	COc1ccccc1N1CCN(c2nc(-c3ccc(C)cc3)cc(=O)[nH]2)CC1	emolecules	-0.698970004
	Mol3130	3473190	c1ccc(Cc2ccccc2-c2nnc(-c3cccnc3)o2)cc1	emolecules	-0.657577319
	Mol3131	60174709	Nc1nc(N)c2c(OCC3CCN(Cc4c(Cl)cccc4Cl)CC3)cccc2n1	emolecules	-0.397940009
	Mol3132	1548054	Cc1ccc(NC(=O)c2c([O-])n(-c3ccc(C)cc3)n[n+]2Cc2ccccc2)cc1	emolecules	-0.677780705
	Mol3133	29676888	N#C/C(=C\c1cnn(Cc2ccccc2)c1)c1nc2cc(Cl)ccc2c(=O)[nH]1	emolecules	-0.769551079
	Mol3134	50282751	CC(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2F)CC1	emolecules	-0.013228266
	Mol3135	49205553	O=C1/C(=C2/CCCCCN2)C(Nc2ccccc2)=NN1c1ccccc1	emolecules	-0.26760624
	Mol3136	31348116	Fc1cccc(Cn2nnc(-c3ccccc3)n2)c1F	emolecules	-1.0
	Mol3137	29703212	O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1C1CCCC1	emolecules	-0.387216143
	Mol3138	45712854	CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(C)=O)cc1	emolecules	-0.346787486
	Mol3139	44554243	CN(C(=O)c1cc2ccc(C(C)(C)C)cc2[nH]1)C1(C#N)CCC1	emolecules	-0.657577319
	Mol3140	43423042	COc1ccc(C(C)(C)C)cc1NC(=O)C1(C#N)CCCC1	emolecules	-0.522878745
	Mol3141	6922052	CCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2cccc(NC(=O)c3ccc(F)cc3)c2)n1	emolecules	-0.602059991
	Mol3142	31326902	Cc1cc(F)ccc1NC(=O)c1cccc2cccnc12	emolecules	-0.356547324
	Mol3143	1590696	CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)Nc3ccccc3)cc2)cc1	emolecules	-0.397940009
	Mol3144	13509338	Cc1cc(C)c(NC(=O)Cn2nnn(-c3cccs3)c2=O)c(C)c1	emolecules	-0.113509275
	Mol3145	2500471	Cc1ccc(-c2nc3ccccc3[nH]2)cc1NS(=O)(=O)c1ccc(Cl)cc1	emolecules	-0.552841969
	Mol3146	17125201	COc1cc2ncn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(C#N)s3)c2cc1OC	emolecules	-0.522878745
	Mol3147	1069906	Cc1oc2cc(OCC(=O)Nc3nccs3)ccc2c(=O)c1Oc1ccc(F)cc1	emolecules	-0.301029996
	Mol3148	89940865	N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)cc(N3CCC(F)(F)C3)n2)c1	emolecules	-0.148741651
	Mol3149	44811452	Cc1nc(-c2cccnc2)sc1C(=O)Nc1ccccc1-c1cn2c(CN3CCOCC3)csc2n1	emolecules	-0.187086643
	Mol3150	36516782	FC(F)(F)c1ccc(Nc2nc3cc(Oc4ccnc(-c5ncc(C(F)(F)F)[nH]5)c4)ccc3[nH]2)cc1	emolecules	-0.455931956
	Mol3151	32611176	CCOC(=O)C1CCN(C(=O)c2cc3occc3c(Nc3ccc(F)cc3)n2)CC1	emolecules	-0.055517328
	Mol3152	1545812	Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)OCO3)c(C)c1-n1cnnn1	emolecules	1.2509077
	Mol3153	45657759	O=C(Nc1nncs1)c1ccc(N2CCC3(CCCCC3)C2)nc1	emolecules	-0.180456064
	Mol3154	4759628	COc1ccccc1N1CCN(c2nc(-c3ccc(F)cc3)cc(=O)[nH]2)CC1	emolecules	-0.698970004
	Mol3155	104389046	Cc1cc(NC(=O)Cn2nc(C3CC3)ccc2=O)ccc1Cl	emolecules	-0.065501549
	Mol3156	50282148	CS(=O)(=O)c1ccc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1	emolecules	-0.045757491
	Mol3157	2017461	O=C(Nc1ccccc1)Nc1ccc(OC(F)(F)F)cc1	emolecules	-0.096910013
	Mol3158	17120607	NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1	emolecules	-0.602059991
	Mol3159	31362621	COc1ccc2nc(C(=O)Nc3cnc4c(cnn4C(C)C)c3)ccc2c1	emolecules	-0.823908741
	Mol3160	2266063	Cc1cccc2sc(NC(=O)c3cccnc3)nc12	emolecules	-0.283996656
	Mol3161	33351514	Cc1ccc(C(N)=O)c(OCc2c(Cl)ccc3cccnc23)c1	emolecules	-0.214670165
	Mol3162	30426287	O=C(Cn1nc2n(c1=O)-c1ccccc1C1=NCCN12)N1CCc2ccccc21	emolecules	0.762678564
	Mol3163	36986676	CN(C(=O)OC(C)(C)C)c1ccc2ccccc2n1	emolecules	-0.552841969
	Mol3164	35281979	Cc1cc2ccccc2n1CC(=O)N(C)Cc1cnn(C)c1	emolecules	1.67651071
	Mol3165	4338859	c1ccc2c(c1)nnn2Cc1ccc2c(c1)OCO2	emolecules	-0.017728767
	Mol3166	207509	O=C(CCOc1ccccc1)N1CCCC(c2n[nH]cc2-c2ccc(Cl)cc2)C1	emolecules	-0.096910013
	Mol3167	5514558	O=C(Nc1ccccc1)c1sc(N2CCOCC2)nc1-c1ccccc1	emolecules	-0.585026652
	Mol3168	49265702	O=C(/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1)c1ccccc1O	emolecules	1.623042434
	Mol3169	3110901	Cc1nc(-c2ccccc2)c(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1	emolecules	-0.37675071
	Mol3170	16219171	Cc1ccc(S(=O)(=O)Cc2nc(-c3ccc(C(=O)NCc4cccnc4)cc3)oc2C)cc1	emolecules	-0.48148606
	Mol3171	89942329	Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1	emolecules	-0.744727495
	Mol3172	7687079	COc1ccc(-c2cnn3c(N)c(-c4ccccc4)cnc23)cc1OC	emolecules	-0.721246399
	Mol3173	412756	COc1ccc(-c2nnc3nn(C)c(=O)n3c2-c2ccc(OC)cc2)cc1	emolecules	-0.602059991
	Mol3174	3573849	COc1ccc(-c2csc(CC(N)=O)n2)cc1	emolecules	1.495544338
	Mol3175	26239500	CNC(=O)c1ccc(/C=C/c2nc3cc(Cl)ccc3o2)cc1	emolecules	-0.119186408
	Mol3176	1530850	CCOC(=O)c1ccc(OCC(=O)c2c[nH]c3ccccc23)cc1	emolecules	-0.161150909
	Mol3177	3301248	Cc1cnc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)s1	emolecules	-0.677780705
	Mol3178	316762184	COc1cc2c(cc1OC)-c1[nH]nc(NCc3c(Cl)cccc3Cl)c1C2=O	emolecules	-0.537602002
	Mol3179	43495449	O=c1[nH]c2nc(N3CCc4ccccc4C3)ncc2c(=O)n1-c1ccccc1	emolecules	-0.698970004
	Mol3180	11480136	COc1ccccc1-n1cc2c(c1-c1ccccc1Br)c(=O)n(C)c(=O)n2C	emolecules	-0.091514981
	Mol3181	43068693	COCc1noc(-c2ccc(-c3cc(C)cc(C)c3)nc2)n1	emolecules	-0.677780705
	Mol3182	36989933	Oc1cccc(/C=C/c2nc3ccccc3o2)c1	emolecules	-0.15490196
	Mol3183	84836387	Clc1cc2c(NC3CCCC3)nnc(-c3ccncc3)c2cc1Cl	emolecules	-0.721246399
	Mol3184	50285533	C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NS(C)(=O)=O)cc5)cc4c32)ccc1C	emolecules	-0.522878745
	Mol3185	64016648	CN(C(=O)CNC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1)c1ccccc1	emolecules	-0.455931956
	Mol3186	7695671	Cc1cccc(OCC(=O)Nc2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1	emolecules	-0.387216143
	Mol3187	31855457	Cc1ccc(-c2csc(CC(N)=O)n2)cc1C	emolecules	1.55448916
	Mol3188	1545904	CS(=O)(=O)N1CCc2cc(C(=O)NCCOc3ccc4ccccc4c3)ccc21	emolecules	-0.356547324
	Mol3189	195793	Cc1cccc(Nc2ccc(C3CCN(C(=O)c4cc5cc(F)ccc5n4C)CC3)nc2)n1	emolecules	-0.721246399
	Mol3190	29586826	CC(C)C(=O)Nc1ncc(-c2ccccc2)s1	emolecules	-0.259637311
	Mol3191	11930272	Cc1cc(C)c(-c2csc(NC(=O)Cn3cnnn3)n2)c(C)c1	emolecules	-0.920818754
	Mol3192	1548060	O=C(Nc1ccccc1)c1c([O-])n(-c2ccccc2)n[n+]1Cc1ccccc1	emolecules	-0.698970004
	Mol3193	36635336	CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1	emolecules	1.764699064
	Mol3194	1152113	COc1ccc(OCc2nn3c(-c4ccc(OC)cc4)nnc3s2)cc1	emolecules	-0.698970004
	Mol3195	313516125	N#Cc1c(O)nc(SCc2cccc(F)c2F)nc1C1CC1	emolecules	0.322219295
	Mol3196	300964829	Cn1cc(-c2ccnc(/C=C/c3ccc(F)cc3Br)n2)cn1	emolecules	-0.167491087
	Mol3197	2461065	Nc1nc(-c2ccccc2)c(C(=O)Nc2ccc(Cl)c(Cl)c2)s1	emolecules	-0.301029996
	Mol3198	5736788	Cc1ccccc1Cn1c(=O)c2c(nc3n(-c4ccccc4O)c(C)cn23)n(C)c1=O	emolecules	-0.040958608
	Mol3199	6670067	NC(=O)c1ccc(N2CCCCC2)c(NC(=O)c2ncoc2-c2ccc3ccccc3c2)c1	emolecules	-0.619788758
	Mol3200	11480248	Cc1nc(Nc2ccc(F)cc2)nc2c1ncn2-c1ccc(F)cc1	emolecules	-0.853871964
	Mol3201	44466255	CC(C)c1ccccc1OC(=O)NCCc1ccc2ccccc2c1	emolecules	-0.148741651
	Mol3202	27448904	Fc1ccc(Nc2nc(N3CCCCC3)c3nccnc3n2)cc1	emolecules	-0.920818754
	Mol3203	45753290	Cc1nnc(-c2ccccc2NCc2ccsc2)o1	emolecules	-0.031517051
	Mol3204	300962268	Fc1ccc(-n2cc(/C=C/c3ccnnc3)nn2)cc1Cl	emolecules	-0.568636236
	Mol3205	32146291	Cc1cc(C(=O)NC2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)on1	emolecules	-0.017728767
	Mol3206	5736794	Cc1cn2c3c(=O)n(Cc4ccccc4Cl)c(=O)n(C)c3nc2n1-c1ccccc1O	emolecules	-0.721246399
	Mol3207	3665537	Cc1sc2ncnc(OCC(=O)Nc3ccc4c(c3)OCO4)c2c1C	emolecules	-0.585026652
	Mol3208	17107056	O=c1c2cc(OCc3ccc(Cl)cc3)ccc2nc2n1CCCCC2	emolecules	-0.420216403
	Mol3209	2944765	COc1ccc2c(-c3ccccc3)cc3nnnn3c2c1	emolecules	-0.823908741
	Mol3210	49672228	CC(C)COc1cc(F)cc(-c2cncc(C(=O)N3CCCC3)n2)c1	emolecules	-0.15490196
	Mol3211	6666291	COc1cccc(N2CCN(c3nc(C)cc(C)c3C#N)CC2)c1	emolecules	-0.045757491
	Mol3212	1542039	CCc1nnc2c3ccccc3nc(Nc3ccc(OC)cc3)n12	emolecules	-0.853871964
	Mol3213	205729574	O=S(=O)(c1ccccc1Cl)N1CCCc2cnc(N3CCOCC3)nc21	emolecules	0.0
	Mol3214	24667669	COc1ccccc1NC(=O)CSc1nc(C(C)(C)C)nc2ccccc12	emolecules	-0.568636236
	Mol3215	43488186	Cc1ccc2[nH]c(C3CN(C(=O)Cc4cccc5ccccc45)C3)nc2c1	emolecules	-0.522878745
	Mol3216	48974948	Cc1nc(-c2ccccc2)c(C(=O)Nc2ccc(Cl)cc2)s1	emolecules	-0.455931956
	Mol3217	46024440	C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)c(C)c4)c3)c3c(N)ncnc32)C1	emolecules	-0.769551079
	Mol3218	334892	COc1ccc(-c2[nH]c3ncccc3c2CN(C)CCOc2ccccc2OC)cc1	emolecules	-0.522878745
	Mol3219	261265236	Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)c(C(=O)C(F)(F)F)cn3CC(=O)N[C@@H](CC(C)C)C(=O)O)cc1	emolecules	1.905256049
	Mol3220	11005871	CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc3c(c2)OCO3)cc1	emolecules	-0.356547324
	Mol3221	320383153	CC(C)(C)Nc1cc(NCC2CCOCC2)c2ncc(-c3ccc(C(=O)NC4CC4)cc3)n2n1	emolecules	-0.397940009
	Mol3222	72972985	CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1	emolecules	-0.853871964
	Mol3223	1498988	Cc1ccc2c(c1)c1nc3ccccc3nc1n2CC(N)=O	emolecules	-0.795880017
	Mol3224	320548501	CCN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1	emolecules	-0.187086643
	Mol3225	3416569	Cc1ccc(-c2nc(CN3C(=O)C(=O)N(C4CCCC4)C3=O)cs2)cc1	emolecules	-0.585026652
	Mol3226	32785616	CCCCOc1ccc(-c2cc3c(=O)[nH]ccn3n2)cc1	emolecules	-0.698970004
	Mol3227	1542057	c1ccc(CNc2nn3nnnc3c3ccccc23)cc1	emolecules	-1.0
	Mol3228	1512339	COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1	emolecules	1.193124598
	Mol3229	43371947	CS(=O)(=O)N1CCc2c(cccc2NC(=O)c2ccc(F)cc2)C1	emolecules	-0.431798276
	Mol3230	25002955	Cc1cc(NC(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)no1	emolecules	-0.522878745
	Mol3231	48750876	COC(=O)[C@@H]1C[C@H](O)CN1CC#Cc1ccc(Cl)cc1	emolecules	1.50242712
	Mol3232	23998591	Cc1ccsc1C(=O)Nc1nc2ccccc2s1	emolecules	-0.537602002
	Mol3233	36334458	CCC(=O)Nc1cccc(C(=O)N2CCN(C)Cc3ccccc32)c1	emolecules	-0.698970004
	Mol3234	48297162	C1CCN(c2nc(NC3CC3)nc(N3CCCCC3)n2)CC1	emolecules	-0.207608311
	Mol3235	11001656	Cc1ccc(-c2ccc(NC(=O)c3ncoc3-c3ccccc3)cc2)o1	emolecules	-0.431798276
	Mol3236	312262	CCOc1ccc(C(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3nc(C)nc(C(N)=O)c32)cc1	emolecules	-0.408935393
	Mol3237	3330721	CSCC(=O)Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1	emolecules	-0.431798276
	Mol3238	36304724	Cc1cccc(CNc2cccc3c2CCN(S(C)(=O)=O)C3)c1	emolecules	-0.455931956
	Mol3239	1516596	Cc1ccc(C(=O)COC(=O)c2cc(O)nc3ccccc23)cc1	emolecules	-0.161150909
	Mol3240	1548090	COc1cccc(NC(=O)c2c([O-])n(-c3cccc(OC)c3)n[n+]2C)c1	emolecules	-0.721246399
	Mol3241	14371708	CC(C)NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1	emolecules	-0.657577319
	Mol3242	134495	O=C(Cn1cccc(C(=O)Nc2cccc(-n3cccn3)c2)c1=O)NC1CCCCC1	emolecules	-0.096910013
	Mol3243	30270890	Oc1ccc(-c2noc(C3CC3)n2)cc1	emolecules	1.689752696
	Mol3244	8049874	c1ccc(OCc2nc3cc4ccccc4cc3[nH]2)cc1	emolecules	-0.537602002
	Mol3245	43021928	CCCCOc1ccccc1-c1cc(C(=O)NCCc2cccs2)[nH]n1	emolecules	-0.431798276
	Mol3246	33339030	O=C(Nc1ccc2c3c(cccc13)CC2)c1ccc(-n2cncn2)cc1	emolecules	-0.744727495
	Mol3247	1557473	COc1cc(OC)cc(-n2c(S)nnc2COc2cccc3ccccc23)c1	emolecules	-0.552841969
	Mol3248	44113727	Cc1ccc(CC(=O)NCc2cccc(C(=O)Nc3ccccc3)c2)cc1	emolecules	-0.420216403
	Mol3249	16154631	O=c1c(=O)n(-c2ccc(F)c(F)c2)ccn1Cc1ccccc1Cl	emolecules	-0.431798276
	Mol3250	30569846	Cc1ccc(Cn2ccn(-c3ccc(F)c(F)c3)c(=O)c2=O)cc1	emolecules	-0.455931956
	Mol3251	29665183	COc1cccc(-c2nnn(Cc3cc(F)cc4cccnc34)n2)c1	emolecules	-0.853871964
	Mol3252	3030747	CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CSc3cccc[n+]3[O-])cc2)cc1	emolecules	-0.346787486
	Mol3253	44811297	CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1	emolecules	-0.522878745
	Mol3254	55540581	Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2ccc3c(cnn3CCO)c2)cc1	emolecules	-0.698970004
	Mol3255	3476517	O=C(Nc1nc(-c2cccnc2)cs1)C1CCCCC1	emolecules	-0.677780705
	Mol3256	1557497	COc1cccc(-n2c(S)nnc2COc2cccc3ccccc23)c1	emolecules	-0.585026652
	Mol3257	1487936	N#Cc1cc2c(nc1SCc1cccnc1)CCCCCC2	emolecules	-0.657577319
	Mol3258	44466340	N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1-c1ccc(OCC2CC2)cc1	emolecules	-0.283996656
	Mol3259	37153210	Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1	emolecules	-0.119186408
	Mol3260	194299	CN(C)S(=O)(=O)N1CCC(c2ccc3c(NCc4ccccc4F)n[nH]c3n2)CC1	emolecules	-0.823908741
	Mol3261	205729567	Cc1cc(F)ccc1S(=O)(=O)N1CCCc2cnc(N3CCOCC3)nc21	emolecules	-0.508638306
	Mol3262	2200204	CCC(Oc1ccccc1)C(=O)Nc1nc2ccccc2[nH]1	emolecules	1.07371835
	Mol3263	31954911	CS(=O)(=O)Cc1cc(-c2ccccc2)on1	emolecules	1.496098992
	Mol3264	3613222	Cc1ccc(C)c(CN2C(=O)C(=O)N(CC(C)C)C2=O)c1	emolecules	0.243038049
	Mol3265	Z346231396	COCc1cccc(NC(=O)c2cn(C)c3ccccc23)c1	enamineHTS	0.56937391
	Mol3266	2081733	O=C(Nc1nc2ccccc2[nH]1)c1ccc(-c2ccccc2)cc1	emolecules	-0.301029996
	Mol3267	3021139	N#Cc1c(N2CCCC2)oc2nc3ccccc3nc12	emolecules	-0.522878745
	Mol3268	37757000	NCCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1	emolecules	2.154576117
	Mol3269	300145762	NCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1	emolecules	2.018076064
	Mol3270	24501728	Cc1nnc(NC(C2CC2)C2CC2)c(C#N)c1C	emolecules	0.877371346
	Mol3271	32155293	Cc1ccnc(NC(=O)C2CCN(CCc3cccs3)CC2)c1	emolecules	1.816440168
	Mol3272	32126559	c1cncc(-c2ccnn2CN2CCOCC2)c1	emolecules	1.239049093
	Mol3273	479721	Brc1cnc2ccccc2c1	emolecules	-0.033858267
	Mol3274	Z1513845811	COc1cc(/C=C/c2nccc(C#N)n2)ccc1F	enamineHTS	0.514547753
	Mol3275	901372	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1	emolecules	0.565257343
	Mol3276	49325161	Cc1cnc(CS(=O)(=O)C2CCCC2)cn1	emolecules	1.558708571
	Mol3277	32103274	Cc1cccc2c(=O)n(CCC(=O)Nc3cc(C4CC4)n[nH]3)cnc12	emolecules	0.916980047
	Mol3278	4260356	CCn1c(=O)c2cc(OC)c(OC)cc2n(Cc2ccc(Cl)cc2)c1=O	emolecules	-0.397940009
	Mol3279	LN01342050	CNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1cccc(CN(C)C)c1)c1ccccc1	labnetworkBB	0.923761961
	Mol3280	32106376	CCc1cc(NC(=O)Cc2c(C)nc3nc(SC)nn3c2C)[nH]n1	emolecules	1.199480915
	Mol3281	49945650	N#Cc1ncn(Cc2ncc(-c3ccccc3)s2)c1C#N	emolecules	1.647871765
	Mol3282	32099136	CC(C)c1cc(NC(=O)Cn2nc(-c3ccccc3)ccc2=O)[nH]n1	emolecules	0.813580989
	Mol3283	2096217	O=C(Nc1nc2ccccc2[nH]1)C1CCCO1	emolecules	1.550228353
	Mol3284	5771094	Cc1ccc(N/N=C2\C(=O)N(C)N=C2Nc2ccccc2Cl)cc1	emolecules	-0.301029996
	Mol3285	2946884	O=c1[nH]c2cc3ccccc3c(=O)n2c2sc3c(c12)CCCC3	emolecules	1.180699201
	Mol3286	27420474	Cn1ccnc1COc1ccc(CO)cc1	emolecules	1.758760544
	Mol3287	16166902	CCn1c(=O)c2c(nc3n2CCN3c2cc(C)cc(C)c2)n(C)c1=O	emolecules	-0.301029996
	Mol3288	5846657	C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12	emolecules	1.789580712
	Mol3289	11015002	CN(c1ccccc1)S(=O)(=O)c1csc(C(=O)Nc2ccc(C(=O)O)cc2)c1	emolecules	1.904607364
	Mol3290	36965686	Cc1noc2ncc(-c3nnc(CC(C)(C)C)o3)cc12	emolecules	1.57599562
	Mol3291	31839366	CCOc1ncccc1C(=O)Nc1sccc1C#N	emolecules	0.053078443
	Mol3292	594916	Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1	emolecules	-0.15490196
	Mol3293	42854702	COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1	emolecules	-0.045757491
	Mol3294	43242453	CNc1cc(CC2CCNCC2)ncn1	emolecules	1.486005186
	Mol3295	44847961	CCCCCCCCc1ccc2c(c1)CC[C@@H](C(N)(CO)CO)C2	emolecules	-0.091514981
	Mol3296	1524202	CCOc1ccccc1N/C=C1\C(=O)Oc2ccccc2C1=O	emolecules	-0.180456064
	Mol3297	300053766	CCN(CC)CCCNc1c2c(nc3ccccc13)CCC2	emolecules	1.405687787
	Mol3298	29637253	O=C(NCC(F)(F)F)c1ccncc1	emolecules	1.487138375
	Mol3299	13503486	O=C(Cc1cccc2ccccc12)NCc1ccc(N2CCCC2=O)cc1	emolecules	1.149834697
	Mol3300	49383805	O=C(O)c1ccc(COc2ccc(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)cc2)cc1	emolecules	-0.004364805
	Mol3301	25015731	CCOC(=O)c1ccc(S(=O)(=O)N2CCc3cc(C(=O)OC)ccc32)cc1	emolecules	-0.080921908
	Mol3302	13737628	O=C(CC1CCCC1)NCc1ccncc1	emolecules	1.763278211
	Mol3303	11990125	Cc1ccc(NC(=O)c2nn(-c3ccccc3)nc2C)cc1	emolecules	-0.537602002
	Mol3304	11847209	CCOC(=O)N1CCC(C(=O)Nc2cccc(C)c2)CC1	emolecules	1.750354089
	Mol3305	937720	C=CCN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccccc1	emolecules	0.350248018
	Mol3306	25015723	COC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1	emolecules	-0.045757491
	Mol3307	17658212	O=C(Nc1nc2ccccc2[nH]1)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1	emolecules	-0.086186148
	Mol3308	45728237	Cc1ccc(S(=O)(=O)NC(=O)c2c(C)cc3n2CCn2c(C)ccc2-3)cc1	emolecules	1.519827994
	Mol3309	832087	O=C(O)Cc1nc2ccccc2[nH]1	emolecules	1.002166062
	Mol3310	48256995	Fc1ccc2oc(Cn3nnc(-c4ccsc4)n3)nc2c1	emolecules	1.480581787
	Mol3311	1179152	CC(=O)c1c(C)n(S(=O)(=O)c2ccc(C)cc2)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc12	emolecules	-0.27572413
	Mol3312	38975490	NCCOc1cccc(C(F)(F)F)n1	emolecules	1.337459261
	Mol3313	1949866	N#Cc1c(N)nc(-c2ccccc2)nc1C(F)(F)F	emolecules	-0.721246399
	Mol3314	104336542	O=C(O)c1c(O)c(Cc2ccc(Cl)cc2)nc2c3c(ccc12)CCCC3	emolecules	-0.102372909
	Mol3315	858823	N#Cc1cnn(-c2ccc(F)cc2)c1N	emolecules	1.46478752
	Mol3316	3368117	N#Cc1ccsc1NC(=O)c1ccccn1	emolecules	0.771587481
	Mol3317	48249638	CN(Cc1sccc1Br)c1nccnc1C#N	emolecules	0.929418926
	Mol3318	2943764	Cc1ccc(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)nc1	emolecules	-0.744727495
	Mol3319	44786343	O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1	emolecules	-0.397940009
	Mol3320	25835303	Cc1ccc(/C(N)=N/OC(=O)c2ccc3c(c2)OCCO3)cc1	emolecules	-0.48148606
	Mol3321	36514544	Cc1[nH]ncc1-c1nn2c(Cc3ccccc3Cl)nnc2s1	emolecules	0.621176282
	Mol3322	50577912	Nc1nc2c(N)ncnc2[nH]1	emolecules	1.250420002
	Mol3323	25833603	COc1ccc(C2=N/C(=C/c3cc4ccccc4n3C(C)=O)C(=O)O2)cc1	emolecules	0.369215857
	Mol3324	35691838	c1ccc2nc(N3CCC(c4nc5ccccc5[nH]4)CC3)cnc2c1	emolecules	0.380211242
	Mol3325	24120995	COc1cc(CC(=O)Nc2ccccc2F)ccc1C	emolecules	1.414639147
	Mol3326	3234233	COc1ccccc1-c1csc(-n2ncc(C#N)c2N)n1	emolecules	-0.886056648
	Mol3327	32442133	Cc1cc(OCc2cc(C#N)ccc2F)ccc1N	emolecules	1.40534636
	Mol3328	32030346	Cc1ncc(CN(C)c2nnc(C)c(C)c2C#N)s1	emolecules	1.45591024
	Mol3329	3569751	CCN(c1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1	emolecules	0.146128036
	Mol3330	182470570	O=C(CNC(=O)c1ccc(Cl)cc1)Nc1nc(-c2ccc3ccccc3c2)cs1	emolecules	-0.397940009
	Mol3331	44584222	CC1(C)CN(C(=O)c2cscn2)CCS1(=O)=O	emolecules	1.601081728
	Mol3332	324050048	CNc1ccc(/C=C/C=C/c2nc3ccc(O)cc3s2)cn1	emolecules	-0.657577319
	Mol3333	11971114	COc1cccc(-c2nnn(-c3ncnc4sc5c(c34)CCC5)n2)c1	emolecules	-0.585026652
	Mol3334	1397911	NC(=O)Cn1c2ccccc2c2nc3ccccc3nc21	emolecules	-0.823908741
	Mol3335	3087981	Cc1cc(C)cc(NC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c1	emolecules	-0.013228266
	Mol3336	3512324	N#Cc1ccccc1OCn1nnc2ccccc2c1=O	emolecules	-0.187086643
	Mol3337	27444778	Clc1cccc(Nc2ncnc3[nH]ncc23)c1Cl	emolecules	0.509874285
	Mol3338	26367355	N=C1/C(=C\c2ccco2)C(=O)N=C2Sc3ccccc3N12	emolecules	-0.13667714
	Mol3339	36915020	CN(C)S(=O)(=O)N(C1CCCC1)C1CC1	emolecules	1.513350799
	Mol3340	37173809	O=C(Nc1ccc(F)cc1)[C@H](O)c1ccccc1	emolecules	1.632457292
	Mol3341	32434924	CCn1nccc1-c1n[nH]c(=O)n1Cc1ccccc1	emolecules	1.430719888
	Mol3342	1512347	COc1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1	emolecules	0.311753861
	Mol3343	316166285	CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(OS(=O)(=O)C(F)(F)F)c3n2)COC1	emolecules	-0.397940009
	Mol3344	2624418	COc1cccc2c1Oc1nc(-c3ccccc3)[nH]c(=S)c1C2	emolecules	-0.455931956
	Mol3345	27042395	Cc1cccc2cc(C(N)=S)/c(=N/Nc3ccccc3)oc12	emolecules	-0.318758763
	Mol3346	5507213	Cc1cccc2c1Oc1nc(-c3ccccc3)[nH]c(=S)c1C2	emolecules	-0.48148606
	Mol3347	25833689	COc1cccc(/C=C2/N=C(c3ccccc3)NC2=O)c1OC	emolecules	-0.48148606
	Mol3348	MCULE-4830768577	COCC(=O)N1CCN2C(=O)NC[C@H]2C1	mcule	1.584331224
	Mol3349	23277199	CC(C)Oc1ccc(C(=O)Nc2cccc(-c3nc4cnccc4o3)c2)cc1	emolecules	-0.26760624
	Mol3350	36342988	CCc1cc2c(N3CCN(Cc4nccn4C)CC3)ncnc2s1	emolecules	1.82445127
	Mol3351	30500911	Cc1sc2ncnc(N3CCC(C(=O)Nc4ccccn4)CC3)c2c1C	emolecules	0.267171728
	Mol3352	46006927	CC(=O)N[C@H]1/C(=N\OC(=O)Nc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O	emolecules	1.822168079
	Mol3353	31924058	CNC(=O)c1cc(-c2ccccc2)no1	emolecules	1.567731963
	Mol3354	3489200	CCc1cccc(NC(=O)COC(=O)c2cnc(C)cn2)c1	emolecules	1.748962861
	Mol3355	43273205	CC(C)(C)OC(=O)N1CC=C(CCC(=O)NO)C1	emolecules	1.643353962
	Mol3356	49177826	CN(C)c1nc(-c2cccc(-c3ccccc3)c2)n[nH]1	emolecules	-0.091514981
	Mol3357	11839330	CCn1nnc2cc(C(=O)Nc3cccc(C#N)c3)ccc21	emolecules	0.0
	Mol3358	48297228	O=C(Nc1ccn(-c2ncccc2Cl)n1)c1csnn1	emolecules	1.454692449
	Mol3359	32103258	O=C(Nc1cc(C2CC2)n[nH]1)C1CCN(C(=O)COc2ccccc2)CC1	emolecules	1.628082261
	Mol3360	1524222	COc1ccc(OC)c(N/C=C2\C(=O)Oc3ccccc3C2=O)c1	emolecules	-0.15490196
	Mol3361	35170260	N#Cc1nncn1CC(=O)Nc1ccc2ccccc2c1	emolecules	1.357172258
	Mol3362	24877260	Cc1nc2ccc(C(=O)NCCCN3Cc4ccccc4C3)cc2[nH]1	emolecules	1.719579858
	Mol3363	43684064	CC(Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(N)=O	emolecules	0.33243846
	Mol3364	32176671	CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1	emolecules	-0.522878745
	Mol3365	50894602	COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cc1	emolecules	-0.508638306
	Mol3366	818580	Cc1nn(-c2ccccc2)c(C)c1CN	emolecules	1.305995883
	Mol3367	25830503	O=C1NC(c2ccccc2)=N/C1=C/c1ccc2c(c1)OCO2	emolecules	-0.508638306
	Mol3368	474938	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	emolecules	1.737987326
	Mol3369	303172990	N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CNC1	emolecules	1.5132176
	Mol3370	36642992	CN(C)C(=O)Cc1nc(-c2cc3cc(Cl)ccc3o2)cs1	emolecules	0.382017043
	Mol3371	42950490	Clc1ccc2oc(/C=C/c3csnn3)nc2c1	emolecules	-0.721246399
	Mol3372	1292308	COc1cccc(C2NC(=O)NC(C)=C2C(=O)OCc2ccc3c(c2)OCO3)c1	emolecules	1.255754787
	Mol3373	49432284	Cn1cc(-c2nc(C(F)(F)F)c[nH]2)cn1	emolecules	1.604009932
	Mol3374	24072398	O=C(CCc1cccs1)Nc1ccc(N2CCCC2)cn1	emolecules	0.071882007
	Mol3375	11841372	C#CCNC(=O)CN1C(=O)c2ccccc2C1=O	emolecules	1.589837943
	Mol3376	526139	CC(C)(C)OC(=O)N1CCNC(=O)C1	emolecules	1.535167485
	Mol3377	36279404	CCc1nc(COc2ccccc2Br)no1	emolecules	1.341236623
	Mol3378	31855143	O=C(c1cc(-c2ccccc2)[nH]n1)N1CCc2ccccc21	emolecules	-0.075720714
	Mol3379	662095	COc1ccc(-c2onc(C)c2-c2cnn(-c3ccccc3)c2)c(O)c1	emolecules	-0.602059991
	Mol3380	48233682	CCn1cnnc1C1CCCN(c2ncnc3sc(-c4ccccc4)cc23)C1	emolecules	1.540954809
	Mol3381	31378730	O=C(c1ccco1)N1CCCC(C(=O)N2CCc3ccccc3C2)C1	emolecules	1.843544212
	Mol3382	32126547	N#CCN(CN1C(=O)CC2(CCCC2)C1=O)C1CC1	emolecules	1.585686278
	Mol3383	594797	N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCc1ccccc1	emolecules	1.628695383
	Mol3384	3028979	N#Cc1cccc(NC(=O)C2CCC2)c1	emolecules	1.528402438
	Mol3385	366142	N=C(NC(=O)OCc1ccccc1)c1ccc(CN)cc1	emolecules	1.48586333
	Mol3386	11845997	N#Cc1ccc(COc2ccccc2C#N)cc1	emolecules	0.23299611
	Mol3387	1528442	O=C1CCCc2nc(Nc3nc(-c4ccccc4)c4ccccc4n3)ncc21	emolecules	-0.795880017
	Mol3388	27408698	Cc1nc(C(=O)NC2CC2)ccc1C#N	emolecules	1.558348509
	Mol3389	31833279	O=C1NC2(CCCC2)C(=O)N1Cc1ccccc1F	emolecules	1.648750213
	Mol3390	35755211	Cc1nnc(N2CCC(CNc3ccc(C#N)cn3)C2)c(C#N)c1C	emolecules	0.911157609
	Mol3391	43248621	CC(=O)NCc1ccc(-c2ccccc2C(=O)O)cc1	emolecules	1.493597449
	Mol3392	25661862	CC(C)(C)c1noc(COc2ccccc2C#N)n1	emolecules	1.610873
	Mol3393	43643947	O=C(Cc1csc(-c2ccc(F)c(F)c2)n1)NCC(F)(F)F	emolecules	-0.443697499
	Mol3394	35761475	Cc1ccnc(NC(=O)CN(C)c2ncnc3sc4c(c23)CCC(C)C4)c1	emolecules	0.588831726
	Mol3395	2528466	CCOc1ccccc1NC(=O)C(=O)NCc1ccccc1F	emolecules	-0.468521083
	Mol3396	3232909	N#Cc1cnn(-c2nc(-c3ccc(Br)s3)cs2)c1N	emolecules	0.278753601
	Mol3397	49894831	c1cnn(-c2ccc(-c3ccc(NC4CC4)nn3)cc2)c1	emolecules	-0.107905397
	Mol3398	31851010	N#CCc1ccc(NC(=O)C2CC2)cc1	emolecules	1.485011215
	Mol3399	48258567	Cc1nnnn1CCCc1ccccc1	emolecules	0.753583059
	Mol3400	49956806	CC1(C)C(=O)N(Cc2ccc(CO)cc2)C(=O)c2ccccc21	emolecules	1.438700533
	Mol3401	3377659	Fc1cccc(Oc2nnnn2-c2ccccc2)c1	emolecules	1.116275588
	Mol3402	1333984	CCCc1n[nH]c2c1C(C1CC=CCC1)C(C#N)=C(N)O2	emolecules	0.487138375
	Mol3403	42657149	CC1=NC(Nc2nc(C)c3ccccc3n2)=NC(C)(C)C1	emolecules	-0.180456064
	Mol3404	20778695	CCc1cc2c(=O)[nH]c(-c3ccccn3)nc2s1	emolecules	1.689885759
	Mol3405	2495613	c1ccc(-c2nn3c(-c4ccco4)nnc3c3ccccc23)cc1	emolecules	-0.769551079
	Mol3406	1292330	CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccccc2)NC(=O)N1	emolecules	0.273001272
	Mol3407	3530273	O=C(c1cc(Oc2cccc(F)c2)nc2ccccc12)N1CCOCC1	emolecules	1.206556044
	Mol3408	49332450	Cc1c(Nc2ccc3nccnc3n2)cnn1C	emolecules	1.501333179
	Mol3409	36916701	Cc1ccc2c(CC(=O)N(C)CC(N)=O)coc2c1C	emolecules	1.542949849
	Mol3410	338364	O=C(NCCc1c[nH]c2cccc(C3(O)CCOCC3)c12)c1cccs1	emolecules	1.8162413
	Mol3411	32103272	O=C(CCCNC(=O)NC1CCCCC1)Nc1cc(C2CC2)n[nH]1	emolecules	1.641969598
	Mol3412	30032301	Cn1cc(C(=O)O)c(-c2cccnc2)n1	emolecules	1.610873
	Mol3413	25833741	COc1cccc(/C=C2/N=C(c3ccccc3C)NC2=O)c1OC	emolecules	-0.455931956
	Mol3414	3139222	O=C(CN1C(=O)CCC1=O)Nc1ccc(F)c(F)c1F	emolecules	1.698970004
	Mol3415	32429346	Cc1cccc(Cl)c1-n1c(C)n[nH]c1=O	emolecules	1.207634367
	Mol3416	30548893	COc1ccc2c(c1)C(=O)N(c1ccccc1OC)C(=O)C2	emolecules	1.605089462
	Mol3417	31360193	CC(C)CC(=O)Nc1ccc(Cl)c(C#N)c1	emolecules	1.3818368
	Mol3418	45755935	Cc1ccc(C)n1-c1ccc(CNS(C)(=O)=O)cc1	emolecules	1.383815366
	Mol3419	32176507	C=CC(=O)Nc1cccc(Sc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1	emolecules	-0.397940009
	Mol3420	1542031	COc1ccc(Nc2nc3ccccc3c3nncn23)cc1	emolecules	-0.853871964
	Mol3421	2872152	Cc1noc2nc(-c3ccccc3F)cc(C(=O)O)c12	emolecules	1.592287816
	Mol3422	13192839	OC(CNCc1ccc(OCc2cccs2)cc1)c1ccccc1	emolecules	1.63286204
	Mol3423	LN00222715	O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl	labnetworkBB	1.773786445
	Mol3424	30765739	COc1ccc(-c2nnc(NC(=O)c3ccc4ccccc4c3)o2)cc1OC	emolecules	-0.568636236
	Mol3425	6669977	COc1cccc(-c2ocnc2C(=O)Nc2ccc(-c3ccc(C)o3)cc2)c1	emolecules	-0.397940009
	Mol3426	49157678	Cc1nnc(-c2ccccc2-c2c[nH]nc2C)s1	emolecules	1.490239485
	Mol3427	2020320	NC(=O)c1sc2cc(F)ccc2c1Cl	emolecules	-0.301029996
	Mol3428	49839446	c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1	emolecules	-1.0
	Mol3429	28294719	Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]	emolecules	1.476396827
	Mol3430	49975424	CN(C)S(=O)(=O)Nc1ccc2sncc2c1	emolecules	1.72916479
	Mol3431	48802389	O=S(=O)(NCC1C2CC3CC(C2)CC1C3)C1CCOCC1	emolecules	1.765072201
	Mol3432	31413760	N#Cc1c(O)c(Cl)c(Cl)c(C#N)c1Cl	emolecules	1.495544338
	Mol3433	2792914	N#Cc1cc(-c2ccccc2)sc1N	emolecules	0.477121255
	Mol3434	17654574	CCC1=Nc2c(cnn2-c2cccc(Cl)c2)C2=NCCCN12	emolecules	1.72607487
	Mol3435	36983036	COc1ccc(CN(C)C(=O)C2(C#N)CCC2)cc1	emolecules	1.752662943
	Mol3436	2332042	COc1nc(C#N)c(N2CCOCC2)o1	emolecules	1.647480773
	Mol3437	302078489	CNCC(=O)Nc1cc(Cl)c(OCCOC)c(Cl)c1	emolecules	1.941014244
	Mol3438	2067340	O=c1c(N2CCCC2)c(Cl)cnn1-c1ccccc1	emolecules	1.233757363
	Mol3439	833873	c1ccc2[nH]c(C3CCNCC3)nc2c1	emolecules	1.750354089
	Mol3440	Z2736610334	Cc1ccc(F)c(N(C#N)Cc2nnc(C)o2)c1	enamineHTS	1.649140064
	Mol3441	33313401	Cc1cc(NC(=O)CN(C)c2c(F)cccc2F)on1	emolecules	1.84135947
	Mol3442	18904582	NC(=O)Cc1nc(-c2ccc(Cl)cc2Cl)cs1	emolecules	1.613313161
	Mol3443	300466171	Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1	emolecules	-0.698970004
	Mol3444	29272010	COc1cc(OC)cc(C(=O)Nc2nc3c(s2)COc2ccccc2-3)c1	emolecules	-0.408935393
	Mol3445	32124735	Cn1cc(-c2nc(C(=O)Nc3cccnc3-n3cncn3)cs2)cn1	emolecules	0.282168778
	Mol3446	36290020	CN(C)CCn1ccc2cc(NC(=O)c3ccc(=O)[nH]n3)ccc21	emolecules	1.728434951
	Mol3447	3184655	CCC(C)(C)c1ccc(Oc2ccc(NC(=O)Nc3ccccc3OC)cc2)cc1	emolecules	-0.366531544
	Mol3448	1185031	CCCn1c(=O)c2c(nc3n2CCN3c2ccc(C)cc2)n(C)c1=O	emolecules	-0.823908741
	Mol3449	338386	CCOC(=O)C1(Cc2cc(-c3cccc(F)c3)no2)CCN(Cc2ccccc2O)CC1	emolecules	-0.167491087
	Mol3450	4133861	O=C(CCn1cc(Br)cn1)Nc1nc2ccccc2n1CCN1CCOCC1	emolecules	1.626340367
	Mol3451	2756231	Cc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1	emolecules	-0.070581074
	Mol3452	3966787	O=C(Nc1nc2ccccc2[nH]1)c1cccnc1	emolecules	-0.698970004
	Mol3453	4008205	Cn1c(NC(=O)C2CC2c2ccc(Cl)cc2)nc2ccccc21	emolecules	-0.522878745
	Mol3454	4025818	Cn1c(NC(=O)c2ccn(COc3ccccc3)n2)nc2ccccc21	emolecules	0.763427994
	Mol3455	3583372	O=C(Nc1nc2ccccc2[nH]1)c1ccccc1	emolecules	0.217483944
	Mol3456	2095197	O=C(Nc1nc2ccccc2[nH]1)C1CC1c1ccccc1	emolecules	0.041392685
	Mol3457	3640461	COc1ccc(-c2csc(CC(N)=O)n2)cc1Br	emolecules	1.574609941
	Mol3458	11478201	N#Cc1ccc(OCc2nnc(S)n2-c2ccccc2)cc1	emolecules	1.659821158
	Mol3459	49167258	CSCc1noc(COc2ccc(F)cc2F)n1	emolecules	1.238046103
	Mol3460	11979193	COc1ccccc1-c1nc(-c2ccc(NC(C)=O)cc2)c(C)s1	emolecules	-0.13667714
	Mol3461	45673625	CN(Cc1cnccn1)C(=O)c1cc(-c2ccc(F)cc2)on1	emolecules	1.203848464
	Mol3462	499093	Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1	emolecules	0.571126277
	Mol3463	34756672	O=C(COc1ccc(F)cc1F)N1CCNC1=O	emolecules	1.98686127
	Mol3464	2039729	NC(=O)Cn1nnc(-c2ccccc2F)n1	emolecules	1.062581984
	Mol3465	49292615	O=C(Nc1ccc(Cl)cc1)C(=O)N(C1CCCC1)C1CC1	emolecules	1.46834733
	Mol3466	11477117	CC(C)NS(=O)(=O)c1ccc2c(c1)oc(=O)c1cc(S(=O)(=O)NC(C)C)ccc12	emolecules	-0.327902142
	Mol3467	502836	COC(=O)Nc1nc2ccccc2[nH]1	emolecules	0.90579588
	Mol3468	31707130	N#CCCn1nc(C(F)(F)F)cc1O	emolecules	1.36398783
	Mol3469	44466409	COc1ccc(-c2ccccc2)c(NS(=O)(=O)c2cc(O)c(Cl)cc2Cl)c1	emolecules	1.440279213
	Mol3470	30448019	O=C(Nc1ccc(-c2nnn[nH]2)cc1)c1cc(COc2ccc(F)cc2)on1	emolecules	1.214048679
	Mol3471	30011122	CN(Cc1cccc(C#N)c1)C(=O)CC(C)(C)C	emolecules	1.476396827
	Mol3472	3544138	Cc1ccccc1N1C(=O)c2ccc(C(=O)NC(C)(C)C)cc2C1=O	emolecules	1.69818757
	Mol3473	24074146	Cc1cc(NC(=O)c2ccc(Cl)cc2F)no1	emolecules	0.84509804
	Mol3474	32025682	COc1cc(C#N)ccc1Oc1nc2ccccc2o1	emolecules	0.939519253
	Mol3475	2874705	Cc1cc(C(=O)O)c2ccc(F)cc2n1	emolecules	1.394451681
	Mol3476	1375250	Cc1ccccc1N(CC(=O)O)S(C)(=O)=O	emolecules	1.649918719
	Mol3477	24144400	C#CCNC(=O)c1ccc(OC)c(OC)c1	emolecules	1.42975228
	Mol3478	7639869	Nc1ccc(N2C(=O)CCCC2=O)cc1	emolecules	1.447158031
	Mol3479	44786242	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(C(=O)C=C4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)C(C#N)=C[C@]43C)C2C1	emolecules	1.803115555
	Mol3480	31846326	CS(=O)(=O)NCCc1ccc2c(c1)OCCO2	emolecules	1.50758604
	Mol3481	35686126	CCN1C(=O)C(=O)N(Cc2sc3ccccc3c2Cl)C1=O	emolecules	-0.522878745
	Mol3482	4041848	O=C(Nc1nc2ccccc2[nH]1)c1cc(-c2ccccc2)nc2ccccc12	emolecules	-0.346787486
	Mol3483	3266371	O=C(Nc1nc2ccccc2[nH]1)c1cc(Cl)ccc1Cl	emolecules	-0.259637311
	Mol3484	1934635	CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O	emolecules	-0.004364805
	Mol3485	3062385	CC(C)(C)C(=O)Nc1sc2c(c1C#N)CCC2	emolecules	0.281033367
	Mol3486	4957702	Cn1ncc2c(N3CCN(c4ccc(Cl)c(Cl)c4)CC3)ncnc21	emolecules	-0.886056648
	Mol3487	16770511	Cc1cnc(NC(=O)Cc2coc3cc(C)c(C)cc23)s1	emolecules	-0.494850022
	Mol3488	32443758	N#CCn1c(C(=O)O)cc2ccccc21	emolecules	1.618152733
	Mol3489	1334330	NC(=O)Cn1nnc(-c2ccccc2)n1	emolecules	1.041392685
	Mol3490	316164452	C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc5ocnc5c4)cc3c21	emolecules	-0.327902142
	Mol3491	36910501	CNC(=O)c1ccc(-c2nnc(-c3cccc(C)c3)o2)cc1	emolecules	-0.677780705
	Mol3492	106926746	COc1cc(OCc2ccccn2)ccc1/C=C/c1cc(/C=C/c2ccc3cc[nH]c3c2)[nH]n1	emolecules	-0.214670165
	Mol3493	36272797	Cc1cc(C)cc(C(=O)NCCCNc2ncccn2)c1	emolecules	1.720448737
	Mol3494	48313392	CCc1noc(COc2c(C)ccnc2Cl)n1	emolecules	1.366982976
	Mol3495	37024444	CC(C)(C)Cc1nnc(-c2cnc3onc(C4CCCC4)c3c2)o1	emolecules	0.600972896
	Mol3496	419556	Cc1nonc1C(=O)NCCc1c[nH]c2cccc(C3(O)CCOCC3)c12	emolecules	1.786751422
	Mol3497	42587186	CN1CC(=O)N(CCOc2ccccc2)C1=O	emolecules	1.36267093

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